 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 15:30:31) gamma-only       
  
 executed on             LinuxIFC date 2021.02.26  02:25:18
 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   6 cores,    6 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Ru_pv 28Jan2005               
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ru_pv 28Jan2005               
   VRHFIN =Ru: 4p5s4d                                                           
   LEXCH  = PE                                                                  
   EATOM  =  1873.4746 eV,  137.6965 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ru_pv 28Jan2005                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.170    partial core radius                                     
   POMASS =  101.070; ZVAL   =   14.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)           
   ENMAX  =  240.049; ENMIN  =  180.037 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  430.792                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.546    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.520    radius for radial grids                                 
   RDEPT  =    2.044    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   11 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -21933.2692   2.0000                                         
     2  0  0.50     -3153.4096   2.0000                                         
     2  1  1.50     -2823.9548   6.0000                                         
     3  0  0.50      -555.3322   2.0000                                         
     3  1  1.50      -447.1024   6.0000                                         
     3  2  2.50      -273.0570  10.0000                                         
     4  0  0.50       -76.3589   2.0000                                         
     4  1  1.50       -46.4050   6.0000                                         
     4  2  2.50        -5.2029   7.0000                                         
     5  0  0.50        -4.2392   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -46.4050190     23  2.100                                             
     1      4.0817478     23  2.100                                             
     2     -5.2028758     23  2.500                                             
     2     -6.5634584     23  2.500                                             
     0     -4.2392192     23  2.500                                             
     0      7.0918828     23  2.500                                             
     3     -5.4423304     23  2.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind:          For very  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ru_pv 28Jan2005               :
 energy of atom  1       EATOM=-1873.4746
 kinetic energy error for atom=    0.0038 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  2       EATOM= -147.1560
 kinetic energy error for atom=    0.0057 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0168 (will be added to EATOM!!)
 
 
 POSCAR: Ru C 0                                  
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.470  0.415  0.453-   7 1.91   6 1.91   5 1.95   4 1.95   3 2.92   2 2.92
   2  0.472  0.557  0.442-  11 1.91  10 1.91   8 1.95   9 1.95   3 2.92   1 2.92
   3  0.559  0.492  0.534-  15 1.91  14 1.91  13 1.95  12 1.95   1 2.92   2 2.92
   4  0.539  0.411  0.388-  16 1.16   1 1.95
   5  0.401  0.422  0.518-  17 1.16   1 1.95
   6  0.493  0.330  0.483-  18 1.16   1 1.91
   7  0.404  0.396  0.390-  19 1.16   1 1.91
   8  0.543  0.550  0.379-  20 1.16   2 1.95
   9  0.400  0.561  0.504-  21 1.16   2 1.95
  10  0.408  0.568  0.375-  22 1.16   2 1.91
  11  0.498  0.644  0.461-  23 1.16   2 1.91
  12  0.628  0.484  0.469-  24 1.16   3 1.95
  13  0.487  0.501  0.596-  25 1.16   3 1.95
  14  0.603  0.566  0.569-  26 1.16   3 1.91
  15  0.596  0.421  0.580-  27 1.16   3 1.91
  16  0.577  0.401  0.348-   4 1.16
  17  0.357  0.419  0.555-   5 1.16
  18  0.507  0.278  0.501-   6 1.16
  19  0.364  0.382  0.353-   7 1.16
  20  0.583  0.553  0.339-   8 1.16
  21  0.355  0.570  0.538-   9 1.16
  22  0.370  0.576  0.334-  10 1.16
  23  0.512  0.698  0.472-  11 1.16
  24  0.674  0.480  0.436-  12 1.16
  25  0.450  0.507  0.638-  13 1.16
  26  0.632  0.609  0.592-  14 1.16
  27  0.619  0.379  0.609-  15 1.16
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: K-Points                                

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 
 Subroutine IBZKPT_HF returns following result:
 ==============================================
 
 Found      1 k-points in 1st BZ
 the following      1 k-points will be used (e.g. in the exchange kernel)
 Following reciprocal coordinates:   # in IRBZ
  0.000000  0.000000  0.000000    1.00000000   1 t-inv F


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    102
   number of dos      NEDOS =    301   number of ions     NIONS =     27
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 193482
   dimension x,y,z NGX =   160 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   320 NGYF=  336 NGZF=  336
   support grid    NGXF=   640 NGYF=  672 NGZF=  672
   ions per type =               3  12  12
   NGX,Y,Z   is equivalent  to a cutoff of  13.30, 13.62, 13.30 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  26.60, 27.25, 26.60 a.u.

 SYSTEM =  Ru3CO12                                 
 POSCAR =  Ru C 0                                  

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  39.94 40.94 41.94*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    650;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-05   stopping-criterion for IOM
   NSW    =    361    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    361    inner block; outer block 
   IBRION =      5    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      2    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =     -1    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.0005    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.914E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS = 101.07 12.01 16.00
  Ionic Valenz
   ZVAL   =  14.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =     162.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.02  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.25E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =     318.89      2151.97
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.435424  0.822832  2.579581  0.189594
  Thomas-Fermi vector in A             =   1.407051
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =     12    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



--------------------------------------------------------------------------------------------------------


 finite differences
   using selective dynamics as specified on POSCAR
 charge density and potential will be updated during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           21
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.02


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 
 k-points in units of 2pi/SCALE and weight: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: K-Points                                
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.46964396  0.41494478  0.45308159
   0.47166044  0.55703657  0.44162618
   0.55854442  0.49199723  0.53373970
   0.53926325  0.41074945  0.38847698
   0.40093622  0.42218316  0.51829899
   0.49342429  0.33042384  0.48340439
   0.40351292  0.39583849  0.39045017
   0.54325691  0.55013523  0.37926340
   0.40000999  0.56106600  0.50419096
   0.40809135  0.56787658  0.37479968
   0.49750735  0.64431979  0.46102477
   0.62764699  0.48414575  0.46892663
   0.48698722  0.50099191  0.59585696
   0.60330635  0.56552884  0.56940062
   0.59604801  0.42098775  0.58017527
   0.57737371  0.40116092  0.34799893
   0.35744911  0.41935414  0.55463628
   0.50676777  0.27836552  0.50088166
   0.36350006  0.38238145  0.35270824
   0.58270111  0.55279764  0.33894318
   0.35479354  0.57008787  0.53752703
   0.36980365  0.57611807  0.33411120
   0.51225235  0.69788141  0.47190673
   0.67405828  0.47992252  0.43617639
   0.45029887  0.50679128  0.63817577
   0.63166767  0.60900781  0.59217610
   0.61949422  0.37863773  0.60918507
 
 position of ions in cartesian coordinates  (Angst):
   9.39287921  8.50636807  9.51471329
   9.43320874 11.41924965  9.27414975
  11.17088841 10.08594328 11.20853363
  10.78526507  8.42036365  8.15801664
   8.01872446  8.65475471 10.88427879
   9.86848578  6.77368866 10.15149229
   8.07025836  8.11468906  8.19945367
  10.86513821 11.27777224  7.96453142
   8.00019980 11.50185294 10.58801021
   8.16182692 11.64146984  7.87079324
   9.95014691 13.20855564  9.68152020
  12.55293989  9.92498779  9.84745921
   9.73974437 10.27033418 12.51299621
  12.06612705 11.59334115 11.95741295
  11.92096019  8.63024881 12.18368074
  11.54747414  8.22379882  7.30797745
   7.14898217  8.59675978 11.64736179
  10.13535531  5.70649322 10.51851494
   7.27000128  7.83881967  7.40687299
  11.65402219 11.33235165  7.11780673
   7.09587081 11.68680125 11.28806753
   7.39607301 11.81042042  7.01633510
  10.24504690 14.30656899  9.91004127
  13.48116552  9.83841170  9.15970412
   9.00597749 10.38922125 13.40169123
  12.63335346 12.48466005 12.43569809
  12.38988434  7.76207353 12.79288652
 


--------------------------------------------------------------------------------------------------------


 use parallel FFT for orbitals z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  143591

 maximum and minimum number of plane-waves per node :     23937    23919

 maximum number of plane-waves:    143591
 maximum index in each direction: 
   IXMAX=   39   IYMAX=   40   IZMAX=   41
   IXMIN=  -39   IYMIN=  -40   IZMIN=    0


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0   317037. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      20684. kBytes
   fftplans  :     163924. kBytes
   grid      :      95872. kBytes
   one-center:         38. kBytes
   wavefun   :       6519. kBytes
 
     INWAV:  cpu time    0.0001: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 79   NGY = 81   NGZ = 83
  (NGX  =320   NGY  =336   NGZ  =336)
  gives a total of 531117 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     162.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges         5792 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.086
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0020: real time    0.0021


--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8016: real time    0.8070
    SETDIJ:  cpu time    0.4692: real time    0.4705
     EDDAV:  cpu time    4.3349: real time    4.3474
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    5.6061: real time    5.6252

 eigenvalue-minimisations  :   252
 total energy-change (2. order) : 0.1795990E+04  (-0.5496427E+04)
 number of electron     162.0000000 magnetization 
 augmentation part      162.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -32807.05874585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06990808
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00271560
  eigenvalues    EBANDS =     -1137.06346333
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1795.98964157 eV

  energy without entropy =     1795.99235717  energy(sigma->0) =     1795.99099937


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time    5.7255: real time    5.7438
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    5.7257: real time    5.7440

 eigenvalue-minimisations  :   360
 total energy-change (2. order) :-0.1227009E+04  (-0.1158997E+04)
 number of electron     162.0000000 magnetization 
 augmentation part      162.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -32807.05874585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06990808
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00000005
  eigenvalues    EBANDS =     -2364.07490554
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       568.98091491 eV

  energy without entropy =      568.98091496  energy(sigma->0) =      568.98091494


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time    4.4044: real time    4.4195
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.4045: real time    4.4196

 eigenvalue-minimisations  :   258
 total energy-change (2. order) :-0.7048618E+03  (-0.6961774E+03)
 number of electron     162.0000000 magnetization 
 augmentation part      162.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -32807.05874585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06990808
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3068.93667738
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -135.88085687 eV

  energy without entropy =     -135.88085687  energy(sigma->0) =     -135.88085687


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time    4.1712: real time    4.1859
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.1714: real time    4.1861

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.9033219E+02  (-0.8976464E+02)
 number of electron     162.0000000 magnetization 
 augmentation part      162.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -32807.05874585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06990808
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3159.26886665
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -226.21304615 eV

  energy without entropy =     -226.21304615  energy(sigma->0) =     -226.21304615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time    4.7930: real time    4.8093
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8548: real time    0.8573
    MIXING:  cpu time    0.0209: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    5.6689: real time    5.6879

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.3242117E+01  (-0.3188656E+01)
 number of electron     162.0000001 magnetization 
 augmentation part       22.9553662 magnetization 

 Broyden mixing:
  rms(total) = 0.49462E+01    rms(broyden)= 0.49460E+01
  rms(prec ) = 0.50755E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -32807.05874585
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06990808
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3162.51098333
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -229.45516283 eV

  energy without entropy =     -229.45516283  energy(sigma->0) =     -229.45516283


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7779: real time    0.7829
    SETDIJ:  cpu time    0.4676: real time    0.4691
    EDDIAG:  cpu time    0.7346: real time    0.7368
  RMM-DIIS:  cpu time    3.9500: real time    3.9608
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0206: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.8200: real time    6.8419

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.5381468E+01  (-0.1471708E+02)
 number of electron     162.0000001 magnetization 
 augmentation part       24.7927335 magnetization 

 Broyden mixing:
  rms(total) = 0.20402E+01    rms(broyden)= 0.20399E+01
  rms(prec ) = 0.22166E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0182
  1.0182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -32829.40463518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       659.27434683
  PAW double counting   =     12324.95256075   -12326.46909208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3124.67719681
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -224.07369507 eV

  energy without entropy =     -224.07369507  energy(sigma->0) =     -224.07369507


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.7258: real time    0.7313
    SETDIJ:  cpu time    0.4671: real time    0.4686
    EDDIAG:  cpu time    0.7349: real time    0.7367
  RMM-DIIS:  cpu time    3.7961: real time    3.8068
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8494: real time    0.8518
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.6133: real time    6.6354

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7347801E+01  (-0.3327490E+01)
 number of electron     162.0000001 magnetization 
 augmentation part       23.1606189 magnetization 

 Broyden mixing:
  rms(total) = 0.15526E+01    rms(broyden)= 0.15526E+01
  rms(prec ) = 0.15868E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3740
  2.1205  0.6276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -32972.20042341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       660.87360619
  PAW double counting   =     13986.45584755   -13982.77095008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2981.33429526
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.72589358 eV

  energy without entropy =     -216.72589358  energy(sigma->0) =     -216.72589358


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.7280: real time    0.7337
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7330: real time    0.7352
  RMM-DIIS:  cpu time    3.9156: real time    3.9268
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8527
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.7341: real time    6.7569

 eigenvalue-minimisations  :   212
 total energy-change (2. order) : 0.7773535E+00  (-0.6175659E+00)
 number of electron     162.0000001 magnetization 
 augmentation part       23.3202524 magnetization 

 Broyden mixing:
  rms(total) = 0.45865E+00    rms(broyden)= 0.45864E+00
  rms(prec ) = 0.51317E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1939
  2.0188  0.7815  0.7815

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33023.14748058
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       662.89593836
  PAW double counting   =     16115.01005386   -16116.54295574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2926.41441743
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.94854011 eV

  energy without entropy =     -215.94854011  energy(sigma->0) =     -215.94854011


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.7288: real time    0.7342
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7343: real time    0.7365
  RMM-DIIS:  cpu time    3.8660: real time    3.8770
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0219: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    6.6874: real time    6.7097

 eigenvalue-minimisations  :   207
 total energy-change (2. order) : 0.4221292E+00  (-0.1518403E+00)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5619538 magnetization 

 Broyden mixing:
  rms(total) = 0.20841E+00    rms(broyden)= 0.20838E+00
  rms(prec ) = 0.21487E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1353
  1.5866  1.5866  0.6840  0.6840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33011.56324026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.15710114
  PAW double counting   =     16160.04389214   -16163.14325006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2936.27123529
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52641091 eV

  energy without entropy =     -215.52641091  energy(sigma->0) =     -215.52641091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.7317: real time    0.7367
    SETDIJ:  cpu time    0.4674: real time    0.4689
    EDDIAG:  cpu time    0.7337: real time    0.7355
  RMM-DIIS:  cpu time    4.2389: real time    4.2514
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8523
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    7.0626: real time    7.0859

 eigenvalue-minimisations  :   231
 total energy-change (2. order) :-0.2364675E-01  (-0.4486604E-01)
 number of electron     162.0000001 magnetization 
 augmentation part       23.6138186 magnetization 

 Broyden mixing:
  rms(total) = 0.15577E+00    rms(broyden)= 0.15576E+00
  rms(prec ) = 0.16740E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3459
  2.3326  2.3326  0.7438  0.7438  0.5765

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33009.54869084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.10336466
  PAW double counting   =     16160.76696028   -16164.08004748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2938.04196571
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.55005765 eV

  energy without entropy =     -215.55005765  energy(sigma->0) =     -215.55005765


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.7338: real time    0.7389
    SETDIJ:  cpu time    0.4678: real time    0.4693
    EDDIAG:  cpu time    0.7386: real time    0.7409
  RMM-DIIS:  cpu time    3.7445: real time    3.7548
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8525
    MIXING:  cpu time    0.0233: real time    0.0234
    --------------------------------------------
      LOOP:  cpu time    6.5769: real time    6.5985

 eigenvalue-minimisations  :   205
 total energy-change (2. order) : 0.2327268E-01  (-0.4722505E-02)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5977583 magnetization 

 Broyden mixing:
  rms(total) = 0.54230E-01    rms(broyden)= 0.54228E-01
  rms(prec ) = 0.61971E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2689
  2.2803  1.8786  1.3525  0.7642  0.7642  0.5737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33016.41480050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.01133751
  PAW double counting   =     16302.46661514   -16305.81175918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2931.02849937
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52678497 eV

  energy without entropy =     -215.52678497  energy(sigma->0) =     -215.52678497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.7342: real time    0.7398
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7392: real time    0.7415
  RMM-DIIS:  cpu time    4.0611: real time    4.0726
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8520
    MIXING:  cpu time    0.0242: real time    0.0243
    --------------------------------------------
      LOOP:  cpu time    6.8954: real time    6.9184

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.4466500E-02  (-0.4174939E-02)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5755126 magnetization 

 Broyden mixing:
  rms(total) = 0.18808E-01    rms(broyden)= 0.18801E-01
  rms(prec ) = 0.21793E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2496
  2.3308  1.7736  1.7736  0.7807  0.7807  0.7357  0.5723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33024.78663580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.21283676
  PAW double counting   =     16398.20410479   -16401.59053177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2922.81241388
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52231847 eV

  energy without entropy =     -215.52231847  energy(sigma->0) =     -215.52231847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.7356: real time    0.7415
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7396: real time    0.7415
  RMM-DIIS:  cpu time    3.9919: real time    4.0032
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8519
    MIXING:  cpu time    0.0243: real time    0.0244
    --------------------------------------------
      LOOP:  cpu time    6.8281: real time    6.8509

 eigenvalue-minimisations  :   218
 total energy-change (2. order) :-0.2283981E-02  (-0.6007835E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5653170 magnetization 

 Broyden mixing:
  rms(total) = 0.15072E-01    rms(broyden)= 0.15072E-01
  rms(prec ) = 0.18304E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2647
  2.4357  2.4357  1.2767  1.2767  0.7894  0.7894  0.5570  0.5570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33028.19721259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.28796814
  PAW double counting   =     16397.17523587   -16400.53773633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2919.50317897
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52460246 eV

  energy without entropy =     -215.52460246  energy(sigma->0) =     -215.52460246


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.7389: real time    0.7445
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7396: real time    0.7418
  RMM-DIIS:  cpu time    3.7196: real time    3.7298
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8531
    MIXING:  cpu time    0.0252: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    6.5617: real time    6.5835

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1907163E-02  (-0.1869699E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5681850 magnetization 

 Broyden mixing:
  rms(total) = 0.84003E-02    rms(broyden)= 0.83994E-02
  rms(prec ) = 0.10248E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2502
  2.3575  2.3575  1.4625  1.4625  0.8855  0.8019  0.8019  0.5754  0.5470

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33030.55034774
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.34000138
  PAW double counting   =     16387.03917033   -16390.42384204
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2917.18181297
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52650962 eV

  energy without entropy =     -215.52650962  energy(sigma->0) =     -215.52650962


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.7456: real time    0.7475
    SETDIJ:  cpu time    0.4679: real time    0.4695
    EDDIAG:  cpu time    0.7391: real time    0.7413
  RMM-DIIS:  cpu time    3.9283: real time    3.9387
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8525
    MIXING:  cpu time    0.0260: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    6.7758: real time    6.7945

 eigenvalue-minimisations  :   217
 total energy-change (2. order) :-0.1852447E-02  (-0.1344039E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5757654 magnetization 

 Broyden mixing:
  rms(total) = 0.79734E-02    rms(broyden)= 0.79730E-02
  rms(prec ) = 0.10297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3366
  2.7424  2.4766  1.9670  1.5746  0.9854  0.9854  0.7510  0.7510  0.5792  0.5538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33031.59126963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.35022354
  PAW double counting   =     16388.87265946   -16392.29356648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2916.11673038
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52836207 eV

  energy without entropy =     -215.52836207  energy(sigma->0) =     -215.52836207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.7448: real time    0.7503
    SETDIJ:  cpu time    0.4669: real time    0.4684
    EDDIAG:  cpu time    0.7345: real time    0.7363
  RMM-DIIS:  cpu time    3.8998: real time    3.9096
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0279: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    6.7445: real time    6.7654

 eigenvalue-minimisations  :   209
 total energy-change (2. order) :-0.2979105E-02  (-0.8554377E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707786 magnetization 

 Broyden mixing:
  rms(total) = 0.18104E-02    rms(broyden)= 0.18091E-02
  rms(prec ) = 0.31454E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3777
  3.3544  2.4709  1.8655  1.8655  1.0199  1.0199  0.9243  0.7510  0.7510  0.5797
  0.5521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33034.97473357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37830866
  PAW double counting   =     16387.85767272   -16391.25275444
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2912.79015596
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53134117 eV

  energy without entropy =     -215.53134117  energy(sigma->0) =     -215.53134117


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.7507: real time    0.7553
    SETDIJ:  cpu time    0.4669: real time    0.4681
    EDDIAG:  cpu time    0.7337: real time    0.7355
  RMM-DIIS:  cpu time    3.8504: real time    3.8598
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0290: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    6.7023: real time    6.7214

 eigenvalue-minimisations  :   211
 total energy-change (2. order) :-0.1499335E-02  (-0.1955809E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5699390 magnetization 

 Broyden mixing:
  rms(total) = 0.19885E-02    rms(broyden)= 0.19883E-02
  rms(prec ) = 0.26350E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4988
  4.5075  2.4296  2.2931  1.6448  1.6448  0.9845  0.9845  0.8603  0.7529  0.7529
  0.5800  0.5509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33036.35861011
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38756654
  PAW double counting   =     16386.29473074   -16389.69081919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2911.41602991
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53284051 eV

  energy without entropy =     -215.53284051  energy(sigma->0) =     -215.53284051


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.7533: real time    0.7582
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7338: real time    0.7356
  RMM-DIIS:  cpu time    3.7923: real time    3.8016
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8539: real time    0.8560
    MIXING:  cpu time    0.0295: real time    0.0296
    --------------------------------------------
      LOOP:  cpu time    6.6489: real time    6.6682

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1093861E-02  (-0.1235442E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707495 magnetization 

 Broyden mixing:
  rms(total) = 0.98420E-03    rms(broyden)= 0.98399E-03
  rms(prec ) = 0.13497E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5702
  5.2470  2.5507  2.3003  1.8397  1.8397  1.0357  1.0357  0.9628  0.9628  0.7533
  0.7533  0.5800  0.5513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33037.54953404
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39436526
  PAW double counting   =     16386.29877754   -16389.70339101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2910.22447354
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53393437 eV

  energy without entropy =     -215.53393437  energy(sigma->0) =     -215.53393437


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.7536: real time    0.7589
    SETDIJ:  cpu time    0.4662: real time    0.4673
    EDDIAG:  cpu time    0.7337: real time    0.7355
  RMM-DIIS:  cpu time    3.7005: real time    3.7095
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8531: real time    0.8551
    MIXING:  cpu time    0.0301: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    6.5560: real time    6.5754

 eigenvalue-minimisations  :   203
 total energy-change (2. order) :-0.6283953E-03  (-0.2821333E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706912 magnetization 

 Broyden mixing:
  rms(total) = 0.53143E-03    rms(broyden)= 0.53106E-03
  rms(prec ) = 0.80446E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6386
  6.0549  2.8918  2.2933  2.1905  1.6045  1.4143  0.9685  0.9685  1.0131  0.9019
  0.7539  0.7539  0.5802  0.5514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33037.98815025
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39387760
  PAW double counting   =     16386.06762570   -16389.47241039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.78582686
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53456276 eV

  energy without entropy =     -215.53456276  energy(sigma->0) =     -215.53456276


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.7548: real time    0.7598
    SETDIJ:  cpu time    0.4667: real time    0.4679
    EDDIAG:  cpu time    0.7315: real time    0.7333
  RMM-DIIS:  cpu time    3.8177: real time    3.8270
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0312: real time    0.0313
    --------------------------------------------
      LOOP:  cpu time    6.6732: real time    6.6927

 eigenvalue-minimisations  :   205
 total energy-change (2. order) :-0.4043878E-03  (-0.1708976E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709901 magnetization 

 Broyden mixing:
  rms(total) = 0.35744E-03    rms(broyden)= 0.35688E-03
  rms(prec ) = 0.51165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7111
  6.6306  3.3055  2.3832  2.0605  2.0605  1.5411  1.2033  0.9948  0.9948  0.7525
  0.7525  0.9281  0.9281  0.5801  0.5514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.14801987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39313065
  PAW double counting   =     16386.07098299   -16389.47783206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.62355028
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53496715 eV

  energy without entropy =     -215.53496715  energy(sigma->0) =     -215.53496715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  21)  ---------------------------------------


    POTLOK:  cpu time    0.7551: real time    0.7602
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7325: real time    0.7343
  RMM-DIIS:  cpu time    3.4809: real time    3.4894
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8515
    MIXING:  cpu time    0.0320: real time    0.0321
    --------------------------------------------
      LOOP:  cpu time    6.3361: real time    6.3548

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.2668255E-03  (-0.1120750E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709366 magnetization 

 Broyden mixing:
  rms(total) = 0.38302E-03    rms(broyden)= 0.38252E-03
  rms(prec ) = 0.47013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7775
  7.0887  3.9427  2.3558  2.3558  2.1110  1.7274  1.2268  1.2268  0.9833  0.9833
  0.9001  0.9001  0.7533  0.7533  0.5514  0.5801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.24603377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39301550
  PAW double counting   =     16386.24681034   -16389.65328407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.52606339
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53523398 eV

  energy without entropy =     -215.53523398  energy(sigma->0) =     -215.53523398


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  22)  ---------------------------------------


    POTLOK:  cpu time    0.7535: real time    0.7587
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7324: real time    0.7342
  RMM-DIIS:  cpu time    3.5421: real time    3.5507
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0329: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time    6.3966: real time    6.4156

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.1296784E-03  (-0.5838872E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707414 magnetization 

 Broyden mixing:
  rms(total) = 0.13603E-03    rms(broyden)= 0.13463E-03
  rms(prec ) = 0.18078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8273
  7.4913  4.4902  2.5714  2.3550  1.9653  1.9653  1.2609  1.2391  1.2391  0.9851
  0.9851  0.7533  0.7533  0.9389  0.9389  0.5514  0.5801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.30918637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39229679
  PAW double counting   =     16386.29826282   -16389.70284745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46421087
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53536365 eV

  energy without entropy =     -215.53536365  energy(sigma->0) =     -215.53536365


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  23)  ---------------------------------------


    POTLOK:  cpu time    0.7532: real time    0.7586
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7317: real time    0.7335
  RMM-DIIS:  cpu time    3.3377: real time    3.3459
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8518
    MIXING:  cpu time    0.0339: real time    0.0340
    --------------------------------------------
      LOOP:  cpu time    6.1924: real time    6.2111

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.6991548E-04  (-0.2093468E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707677 magnetization 

 Broyden mixing:
  rms(total) = 0.74492E-04    rms(broyden)= 0.71994E-04
  rms(prec ) = 0.10223E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9036
  8.0284  5.0587  2.9754  2.4514  2.1303  2.1303  1.5936  1.2524  1.2524  0.9849
  0.9849  0.5801  0.5514  0.7533  0.7533  0.9468  0.9468  0.8899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.32773697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39216534
  PAW double counting   =     16386.29638685   -16389.70095664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44561358
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53543357 eV

  energy without entropy =     -215.53543357  energy(sigma->0) =     -215.53543357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  24)  ---------------------------------------


    POTLOK:  cpu time    0.7552: real time    0.7599
    SETDIJ:  cpu time    0.4671: real time    0.4683
    EDDIAG:  cpu time    0.7323: real time    0.7341
  RMM-DIIS:  cpu time    3.2976: real time    3.3056
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8496: real time    0.8516
    MIXING:  cpu time    0.0356: real time    0.0357
    --------------------------------------------
      LOOP:  cpu time    6.1561: real time    6.1740

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.3597702E-04  (-0.8970834E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707701 magnetization 

 Broyden mixing:
  rms(total) = 0.40012E-04    rms(broyden)= 0.35159E-04
  rms(prec ) = 0.52062E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9620
  8.3954  5.5873  3.3780  2.4500  2.1065  2.0486  2.0486  1.3010  1.3010  1.2396
  0.9907  0.9907  0.5514  0.5801  0.7533  0.7533  0.9474  0.9474  0.9071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.33805729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39224809
  PAW double counting   =     16386.25076691   -16389.65542392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43532476
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546955 eV

  energy without entropy =     -215.53546955  energy(sigma->0) =     -215.53546955


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  25)  ---------------------------------------


    POTLOK:  cpu time    0.7552: real time    0.7600
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7311: real time    0.7329
  RMM-DIIS:  cpu time    2.6046: real time    2.6109
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8490: real time    0.8511
    MIXING:  cpu time    0.0375: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time    5.4636: real time    5.4799

 eigenvalue-minimisations  :   136
 total energy-change (2. order) :-0.1538404E-04  (-0.2670481E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707670 magnetization 

 Broyden mixing:
  rms(total) = 0.41197E-04    rms(broyden)= 0.36503E-04
  rms(prec ) = 0.45759E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9949
  8.6924  5.9043  3.6930  2.5648  2.2244  2.1472  2.1472  1.5745  1.1991  1.1991
  0.9874  0.9874  0.5514  0.5801  0.7533  0.7533  1.0440  1.0440  0.9257  0.9257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.34159357
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39221561
  PAW double counting   =     16386.24021897   -16389.64491951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43172785
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548493 eV

  energy without entropy =     -215.53548493  energy(sigma->0) =     -215.53548493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  26)  ---------------------------------------


    POTLOK:  cpu time    0.7563: real time    0.7618
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7320: real time    0.7338
  RMM-DIIS:  cpu time    2.2724: real time    2.2780
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8475: real time    0.8495
    MIXING:  cpu time    0.0374: real time    0.0375
    --------------------------------------------
      LOOP:  cpu time    5.1329: real time    5.1491

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.5423866E-05  (-0.9612991E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707867 magnetization 

 Broyden mixing:
  rms(total) = 0.21262E-04    rms(broyden)= 0.93441E-05
  rms(prec ) = 0.14995E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0348
  8.8928  6.3360  4.0998  2.8875  2.4433  2.1096  2.1096  1.6606  1.2945  1.2408
  1.2408  0.9880  0.9880  0.5514  0.5801  0.7533  0.7533  0.9917  0.9917  0.9087
  0.9087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.33895663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39218991
  PAW double counting   =     16386.23912605   -16389.64399005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43418106
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549035 eV

  energy without entropy =     -215.53549035  energy(sigma->0) =     -215.53549035


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.7531: real time    0.7585
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7327: real time    0.7345
  RMM-DIIS:  cpu time    2.1659: real time    2.1712
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8471: real time    0.8492
    MIXING:  cpu time    0.0397: real time    0.0398
    --------------------------------------------
      LOOP:  cpu time    5.0256: real time    5.0415

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.2457626E-05  (-0.4600770E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707863 magnetization 

 Broyden mixing:
  rms(total) = 0.22260E-04    rms(broyden)= 0.11438E-04
  rms(prec ) = 0.14604E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0414
  8.9354  6.5646  4.2620  3.0219  2.4154  2.1851  2.1851  2.0059  1.4764  0.5514
  0.5801  0.7533  0.7533  0.9868  0.9868  1.1642  1.1642  1.0519  1.0519  0.9523
  0.9523  0.9115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.33859421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39217036
  PAW double counting   =     16386.24888475   -16389.65376943
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43450571
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549281 eV

  energy without entropy =     -215.53549281  energy(sigma->0) =     -215.53549281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    0.7523: real time    0.7573
    SETDIJ:  cpu time    0.4694: real time    0.4705
    EDDIAG:  cpu time    0.7332: real time    0.7350
  RMM-DIIS:  cpu time    2.1240: real time    2.1292
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8470: real time    0.8491
    MIXING:  cpu time    0.0420: real time    0.0421
    --------------------------------------------
      LOOP:  cpu time    4.9867: real time    5.0020

 eigenvalue-minimisations  :    85
 total energy-change (2. order) :-0.1090768E-05  (-0.1867974E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707861 magnetization 

 Broyden mixing:
  rms(total) = 0.21184E-04    rms(broyden)= 0.91722E-05
  rms(prec ) = 0.10899E-04
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0805
  9.1215  6.7635  4.7468  3.3311  2.5852  2.4043  2.0721  2.0721  1.6801  0.5514
  0.5801  0.7533  0.7533  0.9877  0.9877  1.2052  1.2052  1.1260  1.1260  1.0207
  0.9460  0.9460  0.8869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.33850096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39215145
  PAW double counting   =     16386.25182066   -16389.65666895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43461754
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549390 eV

  energy without entropy =     -215.53549390  energy(sigma->0) =     -215.53549390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  29)  ---------------------------------------


    POTLOK:  cpu time    0.7558: real time    0.7612
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7328: real time    0.7346
  RMM-DIIS:  cpu time    2.0176: real time    2.0226
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8475: real time    0.8496
    MIXING:  cpu time    0.0442: real time    0.0443
    --------------------------------------------
      LOOP:  cpu time    4.8856: real time    4.9010

 eigenvalue-minimisations  :    83
 total energy-change (2. order) :-0.6220835E-06  (-0.1317726E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707815 magnetization 

 Broyden mixing:
  rms(total) = 0.19225E-04    rms(broyden)= 0.22255E-05
  rms(prec ) = 0.33219E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0951
  9.1660  6.8991  4.9806  3.4843  2.8002  2.4285  2.1953  2.1953  1.7680  1.5606
  1.1894  1.1894  0.9877  0.9877  0.5514  0.5801  0.7533  0.7533  1.0746  1.0746
  0.9533  0.9533  0.8787  0.8787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.33881416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214813
  PAW double counting   =     16386.25100476   -16389.65581516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43433952
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549452 eV

  energy without entropy =     -215.53549452  energy(sigma->0) =     -215.53549452


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  30)  ---------------------------------------


    POTLOK:  cpu time    0.7614: real time    0.7666
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7326: real time    0.7344
  RMM-DIIS:  cpu time    1.8954: real time    1.9000
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8475: real time    0.8495
    MIXING:  cpu time    0.0467: real time    0.0468
    --------------------------------------------
      LOOP:  cpu time    4.7709: real time    4.7859

 eigenvalue-minimisations  :    56
 total energy-change (2. order) :-0.2697561E-06  (-0.4095337E-09)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707803 magnetization 

 Broyden mixing:
  rms(total) = 0.19455E-04    rms(broyden)= 0.37232E-05
  rms(prec ) = 0.41328E-05
  weight for this iteration     100.00
  WARNING: grid for Broyden might be to small

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1130
  9.2327  7.1426  5.3665  3.7973  2.9117  2.5057  2.2141  2.2141  1.7663  1.7663
  1.2664  1.2664  0.5514  0.5801  0.9877  0.9877  1.1141  1.1141  0.7533  0.7533
  0.9456  0.9456  0.8866  0.8771  0.8771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.33863944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214633
  PAW double counting   =     16386.24865990   -16389.65347276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43451026
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549479 eV

  energy without entropy =     -215.53549479  energy(sigma->0) =     -215.53549479


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  31)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7700
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7387: real time    0.7405
  RMM-DIIS:  cpu time    1.8499: real time    1.8544
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.8407: real time    3.8531

 eigenvalue-minimisations  :    47
 total energy-change (2. order) :-0.9900396E-07  (-0.1307932E-09)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707803 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.33846553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214395
  PAW double counting   =     16386.24876628   -16389.65358643
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43467460
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549489 eV

  energy without entropy =     -215.53549489  energy(sigma->0) =     -215.53549489


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2190       8 -62.1561       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9366      20 -82.9663
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -5.8986     XC(G=0):  -0.5941     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0602      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7643      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8161      0.00000
     84      -2.8102      0.00000
     85      -2.5876      0.00000
     86      -2.2439      0.00000
     87      -2.2067      0.00000
     88      -2.2030      0.00000
     89      -2.0597      0.00000
     90      -1.9541      0.00000
     91      -1.9466      0.00000
     92      -1.8635      0.00000
     93      -1.7636      0.00000
     94      -1.6136      0.00000
     95      -1.4782      0.00000
     96      -1.4556      0.00000
     97      -0.6536      0.00000
     98      -0.5943      0.00000
     99      -0.2667      0.00000
    100      -0.0885      0.00000
    101       0.0829      0.00000
    102       0.3952      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8490: real time    0.8511
    FORLOC:  cpu time    0.1440: real time    0.1444
    FORNL :  cpu time    3.5766: real time    3.5853
    STRESS:  cpu time   11.1703: real time   11.1975
    FORCOR:  cpu time    0.9033: real time    0.9056
    FORHAR:  cpu time    0.3185: real time    0.3193
    MIXING:  cpu time    0.0487: real time    0.0488
    OFIELD:  cpu time    0.0001: real time    0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.51311  7906.09172  6710.23590    47.99077   -19.46479   404.80337
  Hartree 11250.61659 11643.46386 10144.25693    73.17361   -57.66315   725.35630
  E(xc)    -741.38300  -743.56594  -741.59356    -0.17267     0.22510    -2.04117
  Local  -21224.52839-21724.19412-18970.08083  -126.31849    83.85363 -1191.04645
  n-local  -353.30462  -347.00512  -352.76666     0.53177    -0.60416     6.07152
  augment   305.53762   311.35426   306.13226     0.45444    -0.61104     5.34900
  Kinetic  2880.91781  2936.26574  2886.20315     4.35019    -5.73166    51.55266
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79219    -0.75091    -0.77412     0.00961     0.00395     0.04523
  in kB      -0.14741    -0.13973    -0.14405     0.00179     0.00073     0.00842
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.251E-04 0.569E-04 0.205E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.252E-04 -.439E-04 0.348E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.374E-04 -.185E-05 -.466E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.115E-04 0.735E-05 0.166E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.157E-04 0.481E-05 -.131E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.143E-05 0.197E-04 -.381E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.111E-04 0.933E-05 0.126E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.111E-04 -.391E-05 0.175E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.157E-04 -.564E-05 -.115E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.983E-05 -.524E-05 0.148E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.324E-05 -.207E-04 -.202E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.247E-04 0.255E-05 0.162E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.173E-04 -.301E-05 -.225E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.132E-04 -.202E-04 -.123E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.125E-04 0.203E-04 -.143E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.529E-05 0.408E-05 0.735E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.424E-05 0.301E-05 -.647E-05
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.179E-05 0.105E-04 -.411E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.404E-05 0.688E-05 0.688E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.563E-05 -.255E-05 0.792E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.569E-05 -.272E-05 -.732E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.412E-05 -.464E-05 0.923E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.471E-05 -.172E-04 -.316E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.115E-04 0.131E-05 0.952E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.740E-05 -.127E-05 -.817E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.569E-05 -.130E-04 -.495E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.489E-05 0.145E-04 -.573E-05
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.142E+01 0.290E+00   0.398E-12 0.455E-12 -.568E-12   -.195E+00 0.142E+01 -.290E+00   -.919E-05 0.154E-04 0.793E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001792     -0.002013     -0.011537
      9.43321     11.41925      9.27415         0.002073     -0.004851     -0.009682
     11.17089     10.08594     11.20853         0.001693     -0.001120     -0.005675
     10.78527      8.42036      8.15802        -0.003424     -0.004649      0.000599
      8.01872      8.65475     10.88428        -0.001056     -0.005006     -0.003188
      9.86849      6.77369     10.15149        -0.004314      0.002154      0.001447
      8.07026      8.11469      8.19945         0.000258     -0.001506      0.003501
     10.86514     11.27777      7.96453         0.000600      0.003934      0.003188
      8.00020     11.50185     10.58801         0.002212      0.003257     -0.000604
      8.16183     11.64147      7.87079         0.002935     -0.002412      0.004716
      9.95015     13.20856      9.68152        -0.006441     -0.000492     -0.004391
     12.55294      9.92499      9.84746        -0.000617     -0.000160      0.005028
      9.73974     10.27033     12.51300         0.006332      0.002649      0.006208
     12.06613     11.59334     11.95741        -0.000433     -0.002200     -0.000011
     11.92096      8.63025     12.18368         0.001531      0.001386      0.003196
     11.54747      8.22380      7.30798         0.000992     -0.001620     -0.000787
      7.14898      8.59676     11.64736        -0.001217     -0.006866      0.002702
     10.13536      5.70649     10.51851        -0.000318     -0.003510     -0.005986
      7.27000      7.83882      7.40687        -0.006565      0.002286     -0.004511
     11.65402     11.33235      7.11781         0.001740      0.003832      0.000158
      7.09587     11.68680     11.28807         0.000825      0.002271      0.003302
      7.39607     11.81042      7.01634         0.001408      0.004923      0.000555
     10.24505     14.30657      9.91004        -0.002541      0.003065     -0.002767
     13.48117      9.83841      9.15970         0.002899     -0.002395      0.003111
      9.00598     10.38922     13.40169        -0.001139      0.003911      0.005155
     12.63335     12.48466     12.43570        -0.001146      0.002247      0.000211
     12.38988      7.76207     12.79289         0.005503      0.002886      0.006064
 -----------------------------------------------------------------------------------
    total drift:                                0.000301      0.000017      0.000069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549489 eV

  energy  without entropy=     -215.53549489  energy(sigma->0) =     -215.53549489
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2378: real time    1.2408


--------------------------------------------------------------------------------------------------------


 Finite differences:
   Step               POTIM =   5.000000000000000E-004
   Degrees of freedom DOF   =           81
    WAVPRE:  cpu time    0.3342: real time    0.3401
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2696: real time    0.2706
     LOOP+:  cpu time  205.0021: real time  205.6434


--------------------------------------- Iteration      2(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7695: real time    0.7732
    SETDIJ:  cpu time    0.4668: real time    0.4680
     EDDAV:  cpu time    4.4802: real time    4.4911
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8510: real time    0.8530
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.5888: real time    6.6067

 eigenvalue-minimisations  :   264
 total energy-change (2. order) : 0.2864493E-04  (-0.2079827E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708090 magnetization 

 Broyden mixing:
  rms(total) = 0.97940E-03    rms(broyden)= 0.97913E-03
  rms(prec ) = 0.10205E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97450288
  -Hartree energ DENC   =    -33038.46375894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39188724
  PAW double counting   =     16386.24972790   -16389.65455519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43165556
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546615 eV

  energy without entropy =     -215.53546615  energy(sigma->0) =     -215.53546615


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7663: real time    0.7714
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7363: real time    0.7381
  RMM-DIIS:  cpu time    3.5660: real time    3.5747
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4269: real time    6.4459

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.2420759E-04  (-0.2577622E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707428 magnetization 

 Broyden mixing:
  rms(total) = 0.50183E-03    rms(broyden)= 0.50145E-03
  rms(prec ) = 0.52190E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1309
  1.1309

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97450288
  -Hartree energ DENC   =    -33038.46822547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39184656
  PAW double counting   =     16386.20468524   -16389.60913826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42754683
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549036 eV

  energy without entropy =     -215.53549036  energy(sigma->0) =     -215.53549036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7650: real time    0.7702
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7351: real time    0.7369
  RMM-DIIS:  cpu time    3.7929: real time    3.8022
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.6511: real time    6.6706

 eigenvalue-minimisations  :   203
 total energy-change (2. order) : 0.4923968E-06  (-0.7734464E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707893 magnetization 

 Broyden mixing:
  rms(total) = 0.29036E-03    rms(broyden)= 0.28972E-03
  rms(prec ) = 0.30055E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1390
  1.1390  1.1390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97450288
  -Hartree energ DENC   =    -33038.46669474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39181301
  PAW double counting   =     16386.16609782   -16389.57072604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42886831
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548986 eV

  energy without entropy =     -215.53548986  energy(sigma->0) =     -215.53548986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      2(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7647: real time    0.7699
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    2.8477: real time    2.8547
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.8354: real time    4.8506

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.1120134E-07  (-0.7037078E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707893 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97450288
  -Hartree energ DENC   =    -33038.46988727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39180183
  PAW double counting   =     16386.15386959   -16389.55825735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42590505
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548985 eV

  energy without entropy =     -215.53548985  energy(sigma->0) =     -215.53548985


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2716       3 -85.2749       4 -62.1588       5 -62.1588
       6 -62.2165       7 -62.2201       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1571      13 -62.1576      14 -62.2089      15 -62.2174
      16 -82.9708      17 -82.9721      18 -82.9348      19 -82.9381      20 -82.9662
      21 -82.9670      22 -82.9302      23 -82.9321      24 -82.9729      25 -82.9672
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -5.9469     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4734      2.00000
      3     -48.4707      2.00000
      4     -48.3141      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8822      2.00000
     11     -28.8769      2.00000
     12     -28.7722      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7613      2.00000
     16     -28.7436      2.00000
     17     -28.7402      2.00000
     18     -28.7358      2.00000
     19     -28.7297      2.00000
     20     -28.7282      2.00000
     21     -28.7256      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8546      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8223      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7447      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3570      2.00000
     57     -11.3538      2.00000
     58     -11.3357      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2166      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1453      2.00000
     81      -6.1166      2.00000
     82      -3.3999      0.00000
     83      -2.8168      0.00000
     84      -2.8107      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2088      0.00000
     88      -2.2064      0.00000
     89      -2.0749      0.00000
     90      -1.9613      0.00000
     91      -1.9571      0.00000
     92      -1.8704      0.00000
     93      -1.8535      0.00000
     94      -1.7856      0.00000
     95      -1.7309      0.00000
     96      -1.7183      0.00000
     97      -1.6359      0.00000
     98      -1.5509      0.00000
     99      -1.1919      0.00000
    100      -1.0583      0.00000
    101      -0.8403      0.00000
    102      -0.4686      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.001  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.010  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.035   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.032  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.492   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.238   0.487   0.444  -0.276  -0.335  -0.247  -0.489  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.199  -0.506  -0.402
 -0.010   0.015   0.035  -0.288   0.283   0.240   2.157   1.042   0.582   0.957   1.216  -1.930  -1.225  -0.823  -1.259  -1.535
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.042   2.620   0.994   0.146   1.886  -1.223  -2.530  -1.264  -0.166  -2.481
 -0.025   0.023   0.008  -0.241   0.238   0.211   0.582   0.994   2.163  -0.655   1.819  -0.821  -1.262  -2.124   0.964  -2.258
  0.014   0.035   0.035   0.307   0.487   0.507   0.957   0.146  -0.655   8.269  -1.269  -1.269  -0.175   0.970 -10.160   1.853
 -0.047   0.026   0.032  -0.492   0.444   0.394   1.216   1.886   1.819  -1.269   4.655  -1.531  -2.476  -2.258   1.844  -5.226
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.930  -1.223  -0.821  -1.269  -1.531   3.155   1.355   0.999   1.487   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.225  -2.530  -1.262  -0.175  -2.476   1.355   3.857   1.458   0.171   2.914
  0.022  -0.020  -0.007   0.255  -0.247  -0.199  -0.823  -1.264  -2.124   0.970  -2.258   0.999   1.458   3.497  -1.219   2.581
 -0.013  -0.032  -0.031  -0.295  -0.489  -0.506  -1.259  -0.166   0.964 -10.160   1.844   1.487   0.171  -1.219  13.026  -2.317
  0.042  -0.024  -0.029   0.512  -0.437  -0.402  -1.535  -2.481  -2.258   1.853  -5.226   1.759   2.914   2.581  -2.317   7.048
  0.005   0.002   0.002  -0.163  -0.052  -0.065   0.450   0.322  -0.389   0.433  -0.596  -0.307  -0.206   0.281  -0.381   0.441
  0.001   0.000   0.001   0.019   0.006   0.008  -0.057  -0.062   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8524: real time    0.8545
    FORLOC:  cpu time    0.1445: real time    0.1448
    FORNL :  cpu time    3.5775: real time    3.5862
    STRESS:  cpu time   11.1839: real time   11.2111
    FORCOR:  cpu time    1.0439: real time    1.0464
    FORHAR:  cpu time    0.3947: real time    0.3956
    MIXING:  cpu time    0.0247: real time    0.0248
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.41069  7906.29615  6710.25646    47.87954   -19.47953   404.71007
  Hartree 11250.52295 11643.61791 10144.32018    73.03444   -57.65889   725.29261
  E(xc)    -741.38263  -743.56545  -741.59332    -0.17254     0.22506    -2.04123
  Local  -21224.33621-21724.54698-18970.16991  -126.07003    83.85925 -1190.89723
  n-local  -353.30724  -347.00235  -352.76864     0.53030    -0.60523     6.06890
  augment   305.53763   311.35271   306.13250     0.45483    -0.61021     5.35049
  Kinetic  2880.91694  2936.26091  2886.20455     4.35032    -5.72776    51.55722
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79920    -0.74842    -0.77948     0.00686     0.00270     0.04083
  in kB      -0.14872    -0.13927    -0.14505     0.00128     0.00050     0.00760
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.851E+00 0.216E+01 0.688E+00   0.103E-03 0.215E-02 0.585E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.631E-03 -.334E-03 0.149E-02
   -.467E+03 -.397E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.547E-01 -.177E+01   -.660E-03 0.121E-02 0.301E-04
   -.701E+02 0.161E+03 0.180E+03   0.586E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.970E-04 0.168E-03 -.625E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.697E+02   -.133E+02 -.969E+00 0.117E+02   -.107E-02 -.134E-03 0.143E-03
   0.101E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.703E+01   0.372E+01 -.152E+02 0.514E+01   -.538E-03 -.904E-03 0.356E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.121E-02 -.263E-03 -.361E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.910E+00 -.130E+02   -.311E-03 0.782E-04 0.459E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.209E-03 -.272E-03 -.150E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.280E-04 -.185E-03 0.252E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.688E-04 -.526E-03 0.395E-04
   -.250E+03 0.693E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.102E-02 0.356E-03 0.103E-02
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.781E-03 -.125E-03 -.940E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.826E-03 -.115E-02 -.639E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.678E-03 0.113E-02 -.651E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.491E-03 0.228E-03 0.229E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.815E-03 -.348E-03 0.903E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.484E-03 0.822E-04 0.206E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.103E-02 -.389E-03 -.518E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.146E-03 0.222E-03 0.139E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.601E-04 -.442E-03 -.681E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.201E-03 -.300E-03 0.216E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.463E-04 -.185E-03 0.206E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.121E-03 0.271E-03 0.364E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.397E-04 -.247E-03 -.376E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.269E-03 -.346E-03 -.184E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.261E-03 0.341E-03 -.102E-03
 -----------------------------------------------------------------------------------------------
   0.235E+00 -.142E+01 0.289E+00   0.398E-12 0.284E-12 0.114E-12   -.226E+00 0.142E+01 -.290E+00   -.850E-02 0.926E-04 0.659E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39338      8.50637      9.51471        -0.018444     -0.001936     -0.011947
      9.43321     11.41925      9.27415         0.002397     -0.004699     -0.009785
     11.17089     10.08594     11.20853         0.002351     -0.001018     -0.005451
     10.78527      8.42036      8.15802        -0.000226     -0.004973      0.000643
      8.01872      8.65475     10.88428         0.002151     -0.004814     -0.002795
      9.86849      6.77369     10.15149        -0.001734      0.001835      0.001632
      8.07026      8.11469      8.19945         0.003924     -0.000872      0.004712
     10.86514     11.27777      7.96453         0.000612      0.003924      0.003203
      8.00020     11.50185     10.58801         0.002511      0.003233     -0.000781
      8.16183     11.64147      7.87079         0.003107     -0.002579      0.004869
      9.95015     13.20856      9.68152        -0.006538     -0.000538     -0.004222
     12.55294      9.92499      9.84746        -0.000502     -0.000185      0.005032
      9.73974     10.27033     12.51300         0.006552      0.002633      0.006060
     12.06613     11.59334     11.95741        -0.000442     -0.002226      0.000272
     11.92096      8.63025     12.18368         0.001499      0.001711      0.003070
     11.54747      8.22380      7.30798         0.001802     -0.001835     -0.002723
      7.14898      8.59676     11.64736        -0.000191     -0.006961      0.000680
     10.13536      5.70649     10.51851        -0.000791     -0.004449     -0.005735
      7.27000      7.83882      7.40687        -0.005333      0.002863     -0.002633
     11.65402     11.33235      7.11781         0.001738      0.003779      0.000185
      7.09587     11.68680     11.28807         0.000660      0.002334      0.003440
      7.39607     11.81042      7.01634         0.001286      0.005018      0.000401
     10.24505     14.30657      9.91004        -0.002462      0.003117     -0.002818
     13.48117      9.83841      9.15970         0.002793     -0.002426      0.003161
      9.00598     10.38922     13.40169        -0.001194      0.003938      0.005291
     12.63335     12.48466     12.43570        -0.001046      0.002343      0.000158
     12.38988      7.76207     12.79289         0.005519      0.002784      0.006081
 -----------------------------------------------------------------------------------
    total drift:                               -0.000230      0.000214      0.000093


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548985 eV

  energy  without entropy=     -215.53548985  energy(sigma->0) =     -215.53548985
 
 d Force =-0.5059043E-05[-0.922E-05,-0.896E-06]  d Energy =-0.5039947E-05-0.191E-07
 d Force =-0.1225670E+00[-0.123E+00,-0.123E+00]  d Ewald  =-0.1225670E+00 0.118E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2946: real time    1.2978


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/ 81
  Displacement:        1/  2
  Total:               1/162
    WAVPRE:  cpu time    0.2909: real time    0.6367
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2694: real time    0.2700
     LOOP+:  cpu time   44.0866: real time   44.7782


--------------------------------------- Iteration      3(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7675: real time    0.7709
    SETDIJ:  cpu time    0.4676: real time    0.4687
     EDDAV:  cpu time    4.3129: real time    4.3234
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8508: real time    0.8528
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.4187: real time    6.4360

 eigenvalue-minimisations  :   252
 total energy-change (2. order) : 0.6059896E-04  (-0.8037405E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706737 magnetization 

 Broyden mixing:
  rms(total) = 0.18791E-02    rms(broyden)= 0.18788E-02
  rms(prec ) = 0.19583E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72936642
  -Hartree energ DENC   =    -33038.21814842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39231527
  PAW double counting   =     16386.13816765   -16389.54265872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43285699
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53542927 eV

  energy without entropy =     -215.53542927  energy(sigma->0) =     -215.53542927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7758: real time    0.7809
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7350: real time    0.7368
  RMM-DIIS:  cpu time    3.7010: real time    3.7101
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.5697: real time    6.5890

 eigenvalue-minimisations  :   203
 total energy-change (2. order) :-0.6465753E-04  (-0.6937735E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709162 magnetization 

 Broyden mixing:
  rms(total) = 0.95156E-03    rms(broyden)= 0.95133E-03
  rms(prec ) = 0.98678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1325
  1.1325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72936642
  -Hartree energ DENC   =    -33038.20485764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39238988
  PAW double counting   =     16386.22201928   -16389.62765573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44514165
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549392 eV

  energy without entropy =     -215.53549392  energy(sigma->0) =     -215.53549392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7671: real time    0.7723
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7343: real time    0.7361
  RMM-DIIS:  cpu time    3.5666: real time    3.5753
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4265: real time    6.4454

 eigenvalue-minimisations  :   201
 total energy-change (2. order) : 0.2157190E-05  (-0.1968024E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706974 magnetization 

 Broyden mixing:
  rms(total) = 0.59136E-03    rms(broyden)= 0.59104E-03
  rms(prec ) = 0.61038E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1984
  1.1984  1.1984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72936642
  -Hartree energ DENC   =    -33038.21500279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39249107
  PAW double counting   =     16386.31359712   -16389.71832185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43600726
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549177 eV

  energy without entropy =     -215.53549177  energy(sigma->0) =     -215.53549177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7736
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7344: real time    0.7362
  RMM-DIIS:  cpu time    3.2170: real time    3.2249
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0789: real time    6.0971

 eigenvalue-minimisations  :   173
 total energy-change (2. order) : 0.1835760E-06  (-0.2209015E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709345 magnetization 

 Broyden mixing:
  rms(total) = 0.35366E-03    rms(broyden)= 0.35313E-03
  rms(prec ) = 0.37673E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2564
  1.5912  1.5912  0.5867

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72936642
  -Hartree energ DENC   =    -33038.20217293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39251066
  PAW double counting   =     16386.32711359   -16389.73286183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44783301
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549158 eV

  energy without entropy =     -215.53549158  energy(sigma->0) =     -215.53549158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      3(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7670: real time    0.7697
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7348: real time    0.7366
  RMM-DIIS:  cpu time    2.8897: real time    2.8967
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.8791: real time    4.8918

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.6124174E-07  (-0.5289704E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709345 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72936642
  -Hartree energ DENC   =    -33038.20939228
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39252791
  PAW double counting   =     16386.36708511   -16389.77214625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44131796
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549152 eV

  energy without entropy =     -215.53549152  energy(sigma->0) =     -215.53549152


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2720       3 -85.2753       4 -62.1605       5 -62.1571
       6 -62.2174       7 -62.2179       8 -62.1561       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1578      14 -62.2094      15 -62.2176
      16 -82.9733      17 -82.9696      18 -82.9361      19 -82.9352      20 -82.9664
      21 -82.9671      22 -82.9303      23 -82.9323      24 -82.9732      25 -82.9673
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -5.9697     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4711      2.00000
      4     -48.3144      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0510      2.00000
     10     -28.8825      2.00000
     11     -28.8768      2.00000
     12     -28.7726      2.00000
     13     -28.7693      2.00000
     14     -28.7641      2.00000
     15     -28.7613      2.00000
     16     -28.7438      2.00000
     17     -28.7387      2.00000
     18     -28.7359      2.00000
     19     -28.7303      2.00000
     20     -28.7279      2.00000
     21     -28.7259      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8220      2.00000
     45     -11.8199      2.00000
     46     -11.7693      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3353      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2202      2.00000
     71      -8.0973      2.00000
     72      -7.9810      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2173      2.00000
     76      -7.2074      2.00000
     77      -7.0220      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1454      2.00000
     81      -6.1165      2.00000
     82      -3.4006      0.00000
     83      -2.8170      0.00000
     84      -2.8112      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9619      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8591      0.00000
     94      -1.7962      0.00000
     95      -1.7357      0.00000
     96      -1.7284      0.00000
     97      -1.6542      0.00000
     98      -1.6500      0.00000
     99      -1.5080      0.00000
    100      -1.2312      0.00000
    101      -1.1907      0.00000
    102      -1.0829      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.004   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.016   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.030
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.489   0.443  -0.277  -0.335  -0.246  -0.492  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.506   0.394  -0.270  -0.274  -0.201  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.160   1.044   0.584   0.958   1.217  -1.933  -1.227  -0.825  -1.260  -1.537
 -0.017   0.040   0.016  -0.402   0.305   0.280   1.044   2.619   0.995   0.148   1.885  -1.226  -2.530  -1.265  -0.168  -2.479
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.584   0.995   2.164  -0.652   1.819  -0.823  -1.263  -2.126   0.961  -2.257
  0.014   0.036   0.035   0.307   0.489   0.506   0.958   0.148  -0.652   8.273  -1.268  -1.271  -0.176   0.967 -10.166   1.852
 -0.047   0.026   0.033  -0.491   0.443   0.394   1.217   1.885   1.819  -1.268   4.651  -1.532  -2.473  -2.257   1.843  -5.221
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.933  -1.226  -0.823  -1.271  -1.532   3.158   1.358   1.001   1.489   1.760
  0.015  -0.036  -0.014   0.383  -0.335  -0.274  -1.227  -2.530  -1.263  -0.176  -2.473   1.358   3.856   1.459   0.173   2.912
  0.022  -0.020  -0.007   0.254  -0.246  -0.201  -0.825  -1.265  -2.126   0.967  -2.257   1.001   1.459   3.500  -1.215   2.581
 -0.013  -0.032  -0.031  -0.295  -0.492  -0.505  -1.260  -0.168   0.961 -10.166   1.843   1.489   0.173  -1.215  13.033  -2.315
  0.042  -0.024  -0.030   0.512  -0.436  -0.402  -1.537  -2.479  -2.257   1.852  -5.221   1.760   2.912   2.581  -2.315   7.043
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.320  -0.391   0.429  -0.598  -0.307  -0.204   0.283  -0.378   0.444
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.046


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.519
    7        0.965   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8510: real time    0.8531
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5771: real time    3.5858
    STRESS:  cpu time   11.1852: real time   11.2125
    FORCOR:  cpu time    0.9021: real time    0.9043
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0215: real time    0.0215
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.61539  7905.88716  6710.21560    48.10205   -19.44996   404.89663
  Hartree 11250.70095 11643.30349 10144.18451    73.31253   -57.66766   725.41759
  E(xc)    -741.38345  -743.56650  -741.59388    -0.17280     0.22515    -2.04111
  Local  -21224.71472-21723.83808-18969.98621  -126.56678    83.84828 -1191.19307
  n-local  -353.30168  -347.00766  -352.76442     0.53314    -0.60315     6.07423
  augment   305.53609   311.35438   306.13054     0.45400    -0.61189     5.34741
  Kinetic  2880.91955  2936.27103  2886.20263     4.34998    -5.73560    51.54778
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78917    -0.75749    -0.77253     0.01210     0.00517     0.04947
  in kB      -0.14685    -0.14096    -0.14376     0.00225     0.00096     0.00921
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.890E+00 0.216E+01 0.687E+00   0.557E-02 0.679E-04 0.449E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.194E-02 -.715E-03 0.827E-03
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.573E-01 -.178E+01   0.351E-03 -.904E-03 -.824E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.131E-03 0.393E-04 0.789E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.699E+02   -.133E+02 -.969E+00 0.117E+02   0.859E-03 0.127E-03 0.207E-03
   0.998E+01 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.700E+01   0.372E+01 -.152E+02 0.514E+01   0.675E-03 0.712E-03 -.198E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.792E-03 0.103E-03 -.633E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.563E-03 -.251E-03 -.133E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.646E-05 0.256E-03 0.422E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.128E-03 0.349E-03 -.436E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.276E-03 0.478E-03 0.167E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.562E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.796E-03 -.139E-03 0.617E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.105E-02 -.542E-04 -.634E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.482E-03 -.915E-03 -.461E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.434E-03 0.821E-03 -.809E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.778E-04 0.150E-04 0.503E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.317E-03 0.176E-03 0.417E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.499E-03 0.372E-03 -.150E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.291E-03 0.771E-04 -.381E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.217E-03 -.303E-03 0.679E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.111E-03 0.494E-03 0.260E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.325E-04 0.479E-03 -.277E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.134E-03 0.124E-03 0.768E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.508E-03 -.213E-03 0.201E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.624E-03 0.189E-03 -.439E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.165E-03 -.301E-03 -.164E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.166E-03 0.294E-03 -.464E-03
 -----------------------------------------------------------------------------------------------
   0.154E+00 -.142E+01 0.291E+00   0.512E-12 0.455E-12 -.568E-12   -.166E+00 0.142E+01 -.291E+00   0.118E-01 0.138E-02 -.350E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39238      8.50637      9.51471         0.014467     -0.001949     -0.011222
      9.43321     11.41925      9.27415         0.001687     -0.004937     -0.009676
     11.17089     10.08594     11.20853         0.001128     -0.001176     -0.005820
     10.78527      8.42036      8.15802        -0.006624     -0.004299      0.000625
      8.01872      8.65475     10.88428        -0.004224     -0.005210     -0.003582
      9.86849      6.77369     10.15149        -0.006886      0.002560      0.001253
      8.07026      8.11469      8.19945        -0.003444     -0.002141      0.002256
     10.86514     11.27777      7.96453         0.000614      0.003914      0.003232
      8.00020     11.50185     10.58801         0.001968      0.003249     -0.000401
      8.16183     11.64147      7.87079         0.002793     -0.002308      0.004578
      9.95015     13.20856      9.68152        -0.006284     -0.000482     -0.004515
     12.55294      9.92499      9.84746        -0.000737     -0.000123      0.005077
      9.73974     10.27033     12.51300         0.006174      0.002664      0.006340
     12.06613     11.59334     11.95741        -0.000463     -0.002472     -0.000315
     11.92096      8.63025     12.18368         0.001525      0.001320      0.003213
     11.54747      8.22380      7.30798         0.000176     -0.001399      0.001151
      7.14898      8.59676     11.64736        -0.002262     -0.006794      0.004722
     10.13536      5.70649     10.51851         0.000171     -0.002588     -0.006250
      7.27000      7.83882      7.40687        -0.007798      0.001659     -0.006382
     11.65402     11.33235      7.11781         0.001751      0.003885      0.000143
      7.09587     11.68680     11.28807         0.001009      0.002180      0.003145
      7.39607     11.81042      7.01634         0.001541      0.004825      0.000708
     10.24505     14.30657      9.91004        -0.002599      0.003035     -0.002729
     13.48117      9.83841      9.15970         0.003044     -0.002370      0.003088
      9.00598     10.38922     13.40169        -0.001051      0.003862      0.005017
     12.63335     12.48466     12.43570        -0.001211      0.002176      0.000249
     12.38988      7.76207     12.79289         0.005533      0.002920      0.006094
 -----------------------------------------------------------------------------------
    total drift:                                0.000144     -0.000010     -0.000032


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549152 eV

  energy  without entropy=     -215.53549152  energy(sigma->0) =     -215.53549152
 
 d Force = 0.1988343E-05[-0.145E-04, 0.184E-04]  d Energy = 0.1667762E-05 0.321E-06
 d Force = 0.2451364E+00[ 0.245E+00, 0.245E+00]  d Ewald  = 0.2451365E+00-0.951E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2341: real time    1.2371


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   1/ 81
  Displacement:        2/  2
  Total:               2/162
    WAVPRE:  cpu time    0.3377: real time    0.3404
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2704: real time    0.2710
     LOOP+:  cpu time   49.7231: real time   49.8594


--------------------------------------- Iteration      4(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7713
    SETDIJ:  cpu time    0.4679: real time    0.4690
     EDDAV:  cpu time    4.0156: real time    4.0254
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.1221: real time    6.1390

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.3549608E-04  (-0.3701347E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710075 magnetization 

 Broyden mixing:
  rms(total) = 0.14853E-02    rms(broyden)= 0.14851E-02
  rms(prec ) = 0.15390E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15012838
  -Hartree energ DENC   =    -33038.63886203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39157568
  PAW double counting   =     16386.37512940   -16389.78021697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43159607
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545609 eV

  energy without entropy =     -215.53545609  energy(sigma->0) =     -215.53545609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7700
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7345: real time    0.7363
  RMM-DIIS:  cpu time    3.7411: real time    3.7502
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.6011: real time    6.6205

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.3542607E-04  (-0.3792020E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705242 magnetization 

 Broyden mixing:
  rms(total) = 0.90393E-03    rms(broyden)= 0.90371E-03
  rms(prec ) = 0.93239E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0674
  1.0674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15012838
  -Hartree energ DENC   =    -33038.66420214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39165783
  PAW double counting   =     16386.26529282   -16389.66845849
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40829543
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549151 eV

  energy without entropy =     -215.53549151  energy(sigma->0) =     -215.53549151


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7677: real time    0.7732
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    3.5834: real time    3.5922
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8522: real time    0.8543
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4467: real time    6.4660

 eigenvalue-minimisations  :   197
 total energy-change (2. order) : 0.1845910E-05  (-0.1146413E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708903 magnetization 

 Broyden mixing:
  rms(total) = 0.62626E-03    rms(broyden)= 0.62596E-03
  rms(prec ) = 0.64885E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0834
  1.4127  0.7541

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15012838
  -Hartree energ DENC   =    -33038.64615816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39139425
  PAW double counting   =     16386.11309853   -16389.51771155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42462664
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548967 eV

  energy without entropy =     -215.53548967  energy(sigma->0) =     -215.53548967


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7707
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7338: real time    0.7356
  RMM-DIIS:  cpu time    3.0919: real time    3.0995
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8526: real time    0.8546
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.9530: real time    5.9706

 eigenvalue-minimisations  :   170
 total energy-change (2. order) : 0.9800351E-07  (-0.1418311E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706453 magnetization 

 Broyden mixing:
  rms(total) = 0.29829E-03    rms(broyden)= 0.29767E-03
  rms(prec ) = 0.31325E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2011
  1.5203  1.5203  0.5628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15012838
  -Hartree energ DENC   =    -33038.65980236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39127241
  PAW double counting   =     16386.05694291   -16389.46043593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41198050
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548957 eV

  energy without entropy =     -215.53548957  energy(sigma->0) =     -215.53548957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7713
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7346: real time    0.7364
  RMM-DIIS:  cpu time    2.6368: real time    2.6433
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0005: real time    0.0019
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.4984: real time    5.5166

 eigenvalue-minimisations  :   141
 total energy-change (2. order) : 0.1258923E-06  (-0.3031466E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707781 magnetization 

 Broyden mixing:
  rms(total) = 0.16444E-03    rms(broyden)= 0.16333E-03
  rms(prec ) = 0.17027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2517
  2.1002  1.5239  0.8689  0.5139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15012838
  -Hartree energ DENC   =    -33038.65554755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39124292
  PAW double counting   =     16385.98899610   -16389.39300471
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41569010
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548944 eV

  energy without entropy =     -215.53548944  energy(sigma->0) =     -215.53548944


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      4(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7644: real time    0.7695
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7352: real time    0.7370
  RMM-DIIS:  cpu time    2.3886: real time    2.3944
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3753: real time    4.3892

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.2928573E-08  (-0.7907525E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707781 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15012838
  -Hartree energ DENC   =    -33038.65728739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39130252
  PAW double counting   =     16385.95704722   -16389.36110562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41396007
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548945 eV

  energy without entropy =     -215.53548945  energy(sigma->0) =     -215.53548945


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2715       3 -85.2749       4 -62.1599       5 -62.1579
       6 -62.2184       7 -62.2192       8 -62.1557       9 -62.1525      10 -62.2114
      11 -62.2139      12 -62.1569      13 -62.1574      14 -62.2088      15 -62.2172
      16 -82.9723      17 -82.9708      18 -82.9374      19 -82.9370      20 -82.9660
      21 -82.9667      22 -82.9299      23 -82.9318      24 -82.9727      25 -82.9669
      26 -82.9285      27 -82.9342
 
 
 
 E-fermi :  -6.0197     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4707      2.00000
      4     -48.3139      2.00000
      5     -48.3109      2.00000
      6     -48.2549      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0505      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7724      2.00000
     13     -28.7690      2.00000
     14     -28.7642      2.00000
     15     -28.7611      2.00000
     16     -28.7443      2.00000
     17     -28.7397      2.00000
     18     -28.7356      2.00000
     19     -28.7306      2.00000
     20     -28.7278      2.00000
     21     -28.7254      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2677      2.00000
     27     -14.2636      2.00000
     28     -14.2602      2.00000
     29     -14.2086      2.00000
     30     -14.2060      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2805      2.00000
     38     -12.1522      2.00000
     39     -12.1490      2.00000
     40     -12.1460      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9338      2.00000
     44     -11.8224      2.00000
     45     -11.8195      2.00000
     46     -11.7690      2.00000
     47     -11.7669      2.00000
     48     -11.7590      2.00000
     49     -11.7447      2.00000
     50     -11.7100      2.00000
     51     -11.6775      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5787      2.00000
     56     -11.3571      2.00000
     57     -11.3537      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2416      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9257      2.00000
     67     -10.6707      2.00000
     68      -9.9766      2.00000
     69      -9.9668      2.00000
     70      -8.2202      2.00000
     71      -8.0977      2.00000
     72      -7.9808      2.00000
     73      -7.9701      2.00000
     74      -7.4806      2.00000
     75      -7.2166      2.00000
     76      -7.2068      2.00000
     77      -7.0217      2.00000
     78      -7.0185      2.00000
     79      -6.1558      2.00000
     80      -6.1449      2.00000
     81      -6.1164      2.00000
     82      -3.3995      0.00000
     83      -2.8165      0.00000
     84      -2.8105      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2060      0.00000
     89      -2.0749      0.00000
     90      -1.9618      0.00000
     91      -1.9576      0.00000
     92      -1.8715      0.00000
     93      -1.8601      0.00000
     94      -1.7962      0.00000
     95      -1.7364      0.00000
     96      -1.7284      0.00000
     97      -1.6572      0.00000
     98      -1.6539      0.00000
     99      -1.5675      0.00000
    100      -1.4513      0.00000
    101      -1.3088      0.00000
    102      -1.1870      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.010  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.034  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.012   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.034  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.511
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.306   0.237   0.488   0.443  -0.276  -0.335  -0.246  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.158   1.043   0.582   0.959   1.216  -1.930  -1.225  -0.823  -1.262  -1.535
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.618   0.994   0.148   1.884  -1.224  -2.528  -1.264  -0.169  -2.478
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.582   0.994   2.163  -0.654   1.818  -0.821  -1.262  -2.124   0.963  -2.256
  0.014   0.036   0.035   0.307   0.488   0.507   0.959   0.148  -0.654   8.269  -1.270  -1.272  -0.177   0.969 -10.161   1.854
 -0.047   0.026   0.033  -0.491   0.443   0.394   1.216   1.884   1.818  -1.270   4.651  -1.531  -2.473  -2.257   1.845  -5.221
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.930  -1.224  -0.821  -1.272  -1.531   3.155   1.356   0.999   1.490   1.758
  0.015  -0.036  -0.014   0.383  -0.335  -0.274  -1.225  -2.528  -1.262  -0.177  -2.473   1.356   3.854   1.458   0.174   2.911
  0.022  -0.020  -0.007   0.254  -0.246  -0.200  -0.823  -1.264  -2.124   0.969  -2.257   0.999   1.458   3.497  -1.218   2.580
 -0.012  -0.032  -0.031  -0.295  -0.491  -0.505  -1.262  -0.169   0.963 -10.161   1.845   1.490   0.174  -1.218  13.027  -2.317
  0.042  -0.024  -0.029   0.511  -0.436  -0.402  -1.535  -2.478  -2.256   1.854  -5.221   1.758   2.911   2.580  -2.317   7.042
  0.005   0.002   0.002  -0.162  -0.052  -0.066   0.448   0.319  -0.390   0.432  -0.598  -0.306  -0.203   0.282  -0.381   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8528: real time    0.8549
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5797: real time    3.5884
    STRESS:  cpu time   11.1854: real time   11.2126
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.69999  7906.04132  6710.39762    48.07264   -19.37637   404.78863
  Hartree 11250.82835 11643.39150 10144.45551    73.18320   -57.64886   725.36345
  E(xc)    -741.38214  -743.56481  -741.59271    -0.17246     0.22531    -2.04122
  Local  -21224.92019-21724.07795-18970.43523  -126.40538    83.75733 -1191.04485
  n-local  -353.30505  -347.00929  -352.76756     0.53426    -0.60129     6.07020
  augment   305.53784   311.35715   306.13257     0.45364    -0.61218     5.35029
  Kinetic  2880.90961  2936.26575  2886.19515     4.34816    -5.73513    51.55653
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79290    -0.75764    -0.77596     0.01404     0.00880     0.04305
  in kB      -0.14754    -0.14098    -0.14439     0.00261     0.00164     0.00801
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.214E+01 0.688E+00   -.921E-03 -.209E-02 0.288E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.422E-03 0.877E-04 -.217E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.549E-01 -.177E+01   0.364E-03 -.966E-03 0.693E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.480E-04 -.390E-03 -.167E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.971E+00 0.117E+02   -.272E-03 -.354E-03 0.140E-03
   0.101E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.696E+01   0.372E+01 -.152E+02 0.514E+01   -.116E-03 -.490E-03 0.708E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.336E-03 -.426E-03 -.157E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.520E-03 -.103E-03 -.551E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.664E-03 -.116E-03 0.517E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.602E-03 -.143E-04 -.596E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.415E+01 0.156E+02 0.321E+01   0.163E-03 0.748E-03 0.134E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.855E-04 -.171E-03 0.204E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.105E-03 -.223E-03 0.108E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.398E-04 -.651E-04 0.621E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.107E-03 -.179E-03 -.461E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.289E-04 -.364E-03 -.161E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.798E-04 -.351E-03 -.580E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.176E-03 -.297E-03 -.287E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.110E-03 -.337E-03 0.489E-04
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.225E-03 -.849E-04 -.288E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.332E-03 -.228E-03 0.208E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.301E-03 -.157E-03 -.252E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.409E-04 0.348E-03 0.337E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.775E-04 -.163E-03 -.355E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.171E-03 -.258E-03 0.181E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.773E-04 0.337E-04 0.866E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.146E-03 -.303E-03 -.735E-04
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.139E+01 0.288E+00   0.284E-12 0.568E-12 -.568E-13   -.192E+00 0.140E+01 -.288E+00   -.319E-02 -.692E-02 -.202E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50687      9.51471        -0.001891     -0.018316     -0.011519
      9.43321     11.41925      9.27415         0.001952     -0.003988     -0.009823
     11.17089     10.08594     11.20853         0.001976     -0.000686     -0.005394
     10.78527      8.42036      8.15802        -0.003198     -0.001428      0.000260
      8.01872      8.65475     10.88428        -0.001454     -0.001770     -0.002966
      9.86849      6.77369     10.15149        -0.004769      0.007550      0.000732
      8.07026      8.11469      8.19945         0.001000      0.001424      0.004197
     10.86514     11.27777      7.96453         0.000421      0.003957      0.003302
      8.00020     11.50185     10.58801         0.002298      0.003272     -0.000751
      8.16183     11.64147      7.87079         0.003193     -0.002442      0.005002
      9.95015     13.20856      9.68152        -0.006392      0.000003     -0.004417
     12.55294      9.92499      9.84746        -0.000830     -0.000147      0.005250
      9.73974     10.27033     12.51300         0.006524      0.002618      0.006051
     12.06613     11.59334     11.95741        -0.000282     -0.002051      0.000103
     11.92096      8.63025     12.18368         0.001280      0.001720      0.002892
     11.54747      8.22380      7.30798         0.000661     -0.002719     -0.000433
      7.14898      8.59676     11.64736        -0.001096     -0.007980      0.002646
     10.13536      5.70649     10.51851        -0.001144     -0.001257     -0.007113
      7.27000      7.83882      7.40687        -0.005989      0.001650     -0.003930
     11.65402     11.33235      7.11781         0.001827      0.003799      0.000058
      7.09587     11.68680     11.28807         0.000750      0.002255      0.003351
      7.39607     11.81042      7.01634         0.001247      0.004920      0.000387
     10.24505     14.30657      9.91004        -0.002475      0.003196     -0.002686
     13.48117      9.83841      9.15970         0.003051     -0.002440      0.002973
      9.00598     10.38922     13.40169        -0.001249      0.003906      0.005270
     12.63335     12.48466     12.43570        -0.001094      0.002352      0.000259
     12.38988      7.76207     12.79289         0.005684      0.002601      0.006299
 -----------------------------------------------------------------------------------
    total drift:                                0.000526      0.000504      0.000174


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548945 eV

  energy  without entropy=     -215.53548945  energy(sigma->0) =     -215.53548945
 
 d Force =-0.1922325E-05[-0.101E-04, 0.626E-05]  d Energy =-0.2075642E-05 0.153E-06
 d Force =-0.4207620E+00[-0.421E+00,-0.421E+00]  d Ewald  =-0.4207620E+00-0.899E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2342: real time    1.2372


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/ 81
  Displacement:        1/  2
  Total:               3/162
    WAVPRE:  cpu time    0.3280: real time    0.3407
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   54.3400: real time   54.5218


--------------------------------------- Iteration      5(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7669: real time    0.7706
    SETDIJ:  cpu time    0.4682: real time    0.4694
     EDDAV:  cpu time    4.2394: real time    4.2498
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3454: real time    6.3626

 eigenvalue-minimisations  :   246
 total energy-change (2. order) : 0.3289485E-04  (-0.7597957E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5703566 magnetization 

 Broyden mixing:
  rms(total) = 0.21651E-02    rms(broyden)= 0.21648E-02
  rms(prec ) = 0.22427E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55376202
  -Hartree energ DENC   =    -33038.04822780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39263270
  PAW double counting   =     16385.95127852   -16389.35524274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42804476
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545655 eV

  energy without entropy =     -215.53545655  energy(sigma->0) =     -215.53545655


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7791: real time    0.7838
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7341: real time    0.7359
  RMM-DIIS:  cpu time    3.5629: real time    3.5716
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4341: real time    6.4527

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.3895501E-04  (-0.4370817E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5712594 magnetization 

 Broyden mixing:
  rms(total) = 0.13215E-02    rms(broyden)= 0.13213E-02
  rms(prec ) = 0.13743E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0288
  1.0288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55376202
  -Hartree energ DENC   =    -33038.00332814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39252280
  PAW double counting   =     16386.11009255   -16389.51735629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46957397
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549550 eV

  energy without entropy =     -215.53549550  energy(sigma->0) =     -215.53549550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7707
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7356: real time    0.7375
  RMM-DIIS:  cpu time    3.5459: real time    3.5545
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8509: real time    0.8530
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4057: real time    6.4247

 eigenvalue-minimisations  :   196
 total energy-change (2. order) : 0.3190329E-05  (-0.1461175E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705436 magnetization 

 Broyden mixing:
  rms(total) = 0.99505E-03    rms(broyden)= 0.99485E-03
  rms(prec ) = 0.10331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0791
  1.5622  0.5960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55376202
  -Hartree energ DENC   =    -33038.03840356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39290242
  PAW double counting   =     16386.33087458   -16389.73531236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43770094
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549231 eV

  energy without entropy =     -215.53549231  energy(sigma->0) =     -215.53549231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7711
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7351: real time    0.7369
  RMM-DIIS:  cpu time    3.4011: real time    3.4093
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8518: real time    0.8538
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2616: real time    6.2805

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.8804564E-06  (-0.2098944E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708461 magnetization 

 Broyden mixing:
  rms(total) = 0.37359E-03    rms(broyden)= 0.37309E-03
  rms(prec ) = 0.38438E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2217
  1.8313  1.2730  0.5609

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55376202
  -Hartree energ DENC   =    -33038.02092401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39306350
  PAW double counting   =     16386.42814604   -16389.83399228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45393221
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549143 eV

  energy without entropy =     -215.53549143  energy(sigma->0) =     -215.53549143


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      5(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7634: real time    0.7684
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7347: real time    0.7365
  RMM-DIIS:  cpu time    2.7873: real time    2.7941
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.7727: real time    4.7875

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.9426003E-07  (-0.4394628E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708461 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55376202
  -Hartree energ DENC   =    -33038.01993994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39305730
  PAW double counting   =     16386.50750433   -16389.91321587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45504469
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549134 eV

  energy without entropy =     -215.53549134  energy(sigma->0) =     -215.53549134


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2724       3 -85.2758       4 -62.1596       5 -62.1579
       6 -62.2155       7 -62.2187       8 -62.1563       9 -62.1530      10 -62.2120
      11 -62.2149      12 -62.1574      13 -62.1579      14 -62.2095      15 -62.2178
      16 -82.9718      17 -82.9709      18 -82.9335      19 -82.9363      20 -82.9665
      21 -82.9673      22 -82.9305      23 -82.9325      24 -82.9732      25 -82.9674
      26 -82.9291      27 -82.9347
 
 
 
 E-fermi :  -6.0206     XC(G=0):  -0.5954     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4715      2.00000
      4     -48.3147      2.00000
      5     -48.3118      2.00000
      6     -48.2559      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0515      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7694      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7432      2.00000
     17     -28.7392      2.00000
     18     -28.7361      2.00000
     19     -28.7293      2.00000
     20     -28.7282      2.00000
     21     -28.7260      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2675      2.00000
     27     -14.2639      2.00000
     28     -14.2607      2.00000
     29     -14.2086      2.00000
     30     -14.2065      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1494      2.00000
     40     -12.1463      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8219      2.00000
     45     -11.8200      2.00000
     46     -11.7693      2.00000
     47     -11.7670      2.00000
     48     -11.7593      2.00000
     49     -11.7446      2.00000
     50     -11.7104      2.00000
     51     -11.6780      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5789      2.00000
     56     -11.3567      2.00000
     57     -11.3541      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0364      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6711      2.00000
     68      -9.9771      2.00000
     69      -9.9672      2.00000
     70      -8.2202      2.00000
     71      -8.0973      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4816      2.00000
     75      -7.2174      2.00000
     76      -7.2079      2.00000
     77      -7.0222      2.00000
     78      -7.0193      2.00000
     79      -6.1557      2.00000
     80      -6.1458      2.00000
     81      -6.1168      2.00000
     82      -3.4011      0.00000
     83      -2.8174      0.00000
     84      -2.8113      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2074      0.00000
     89      -2.0758      0.00000
     90      -1.9620      0.00000
     91      -1.9571      0.00000
     92      -1.8705      0.00000
     93      -1.8597      0.00000
     94      -1.7965      0.00000
     95      -1.7358      0.00000
     96      -1.7290      0.00000
     97      -1.6567      0.00000
     98      -1.6545      0.00000
     99      -1.5703      0.00000
    100      -1.4615      0.00000
    101      -1.3126      0.00000
    102      -1.1880      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.000
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.000   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.016   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.403  -0.241   0.307  -0.492   0.271   0.384   0.255  -0.295   0.513
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.238   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.281   0.212   0.507   0.394  -0.270  -0.275  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.159   1.044   0.584   0.957   1.217  -1.932  -1.227  -0.825  -1.258  -1.537
 -0.017   0.040   0.016  -0.403   0.305   0.281   1.044   2.621   0.995   0.146   1.887  -1.226  -2.532  -1.265  -0.165  -2.482
 -0.025   0.023   0.008  -0.241   0.238   0.212   0.584   0.995   2.164  -0.653   1.820  -0.823  -1.263  -2.126   0.962  -2.259
  0.014   0.036   0.035   0.307   0.488   0.507   0.957   0.146  -0.653   8.272  -1.268  -1.268  -0.173   0.968 -10.165   1.852
 -0.047   0.026   0.033  -0.492   0.444   0.394   1.217   1.887   1.820  -1.268   4.655  -1.533  -2.476  -2.259   1.843  -5.226
  0.009  -0.014  -0.032   0.271  -0.277  -0.270  -1.932  -1.226  -0.823  -1.268  -1.533   3.158   1.358   1.001   1.486   1.761
  0.015  -0.036  -0.014   0.384  -0.335  -0.275  -1.227  -2.532  -1.263  -0.173  -2.476   1.358   3.859   1.459   0.170   2.915
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.825  -1.265  -2.126   0.968  -2.259   1.001   1.459   3.499  -1.216   2.583
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.258  -0.165   0.962 -10.165   1.843   1.486   0.170  -1.216  13.032  -2.314
  0.042  -0.024  -0.029   0.513  -0.437  -0.402  -1.537  -2.482  -2.259   1.852  -5.226   1.761   2.915   2.583  -2.314   7.049
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.452   0.323  -0.390   0.430  -0.596  -0.309  -0.206   0.281  -0.379   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.058  -0.062   0.022   0.072   0.022  -0.006   0.010   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8484: real time    0.8505
    FORLOC:  cpu time    0.1443: real time    0.1447
    FORNL :  cpu time    3.5737: real time    3.5824
    STRESS:  cpu time   11.1633: real time   11.1904
    FORCOR:  cpu time    0.9023: real time    0.9044
    FORHAR:  cpu time    0.3171: real time    0.3178
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.32613  7906.14232  6710.07411    47.90879   -19.55338   404.81820
  Hartree 11250.40643 11643.54495 10144.06151    73.16122   -57.67974   725.35035
  E(xc)    -741.38393  -743.56713  -741.59446    -0.17288     0.22489    -2.04112
  Local  -21224.13639-21724.31789-18969.72791  -126.22851    83.95253 -1191.04955
  n-local  -353.30444  -347.00108  -352.76599     0.52949    -0.60681     6.07282
  augment   305.53815   311.35194   306.13267     0.45528    -0.60983     5.34772
  Kinetic  2880.92520  2936.26473  2886.21029     4.35215    -5.72837    51.54906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79016    -0.74347    -0.77109     0.00553    -0.00072     0.04748
  in kB      -0.14704    -0.13835    -0.14349     0.00103    -0.00013     0.00883
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.218E+01 0.687E+00   -.231E-03 0.106E-02 -.787E-04
   0.227E+03 -.564E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.209E+01 0.102E+01   -.698E-03 0.328E-03 -.596E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.570E-01 -.178E+01   0.498E-03 -.630E-03 0.731E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.751E-03 0.700E-03 0.795E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.967E+00 0.117E+02   0.813E-03 0.548E-03 -.764E-03
   0.999E+01 0.261E+03 -.122E+02   -.137E+02 -.246E+03 0.707E+01   0.372E+01 -.152E+02 0.514E+01   -.110E-03 0.170E-02 -.170E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.920E-03 0.987E-03 0.938E-03
   -.786E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.745E-03 0.126E-03 -.760E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.826E-03 0.191E-03 0.669E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.753E-03 0.293E-03 -.815E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   0.250E-03 0.131E-02 0.167E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.414E-03 0.114E-03 -.167E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.229E-03 0.138E-03 0.410E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.382E-03 0.441E-03 0.351E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.282E-03 0.986E-04 0.328E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.898E-04 0.634E-03 0.207E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.307E+01 -.401E+02   0.175E-03 0.551E-03 -.968E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.562E-04 0.983E-03 0.695E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.144E+02 0.414E+02   0.350E-03 0.681E-03 0.387E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.164E-03 0.282E-03 -.796E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.931E-04 0.201E-03 0.118E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.975E-04 0.235E-03 -.953E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.106E-03 0.454E-03 0.727E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.155E-03 0.333E-03 0.761E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.259E-04 0.245E-03 0.985E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.125E-03 0.177E-03 0.109E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.281E-03 0.586E-03 0.280E-03
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.146E+01 0.290E+00   0.398E-12 0.171E-12 -.227E-12   -.198E+00 0.145E+01 -.293E+00   0.186E-02 0.128E-01 0.219E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50587      9.51471        -0.001807      0.014645     -0.011521
      9.43321     11.41925      9.27415         0.002234     -0.005757     -0.009485
     11.17089     10.08594     11.20853         0.001330     -0.001529     -0.006037
     10.78527      8.42036      8.15802        -0.003679     -0.007881      0.000974
      8.01872      8.65475     10.88428        -0.000672     -0.008259     -0.003397
      9.86849      6.77369     10.15149        -0.003971     -0.002920      0.002014
      8.07026      8.11469      8.19945        -0.000393     -0.004485      0.002891
     10.86514     11.27777      7.96453         0.000828      0.003901      0.003015
      8.00020     11.50185     10.58801         0.002038      0.003257     -0.000394
      8.16183     11.64147      7.87079         0.002515     -0.002409      0.004253
      9.95015     13.20856      9.68152        -0.006397     -0.000750     -0.004277
     12.55294      9.92499      9.84746        -0.000337     -0.000209      0.004790
      9.73974     10.27033     12.51300         0.006107      0.002669      0.006446
     12.06613     11.59334     11.95741        -0.000512     -0.002271     -0.000057
     11.92096      8.63025     12.18368         0.001809      0.001037      0.003520
     11.54747      8.22380      7.30798         0.001376     -0.000615     -0.001207
      7.14898      8.59676     11.64736        -0.001274     -0.005799      0.002714
     10.13536      5.70649     10.51851         0.000627     -0.006194     -0.004728
      7.27000      7.83882      7.40687        -0.007163      0.002914     -0.005117
     11.65402     11.33235      7.11781         0.001659      0.003831      0.000247
      7.09587     11.68680     11.28807         0.000902      0.002273      0.003238
      7.39607     11.81042      7.01634         0.001601      0.004930      0.000773
     10.24505     14.30657      9.91004        -0.002643      0.002857     -0.002883
     13.48117      9.83841      9.15970         0.002738     -0.002372      0.003243
      9.00598     10.38922     13.40169        -0.001004      0.003901      0.005019
     12.63335     12.48466     12.43570        -0.001218      0.002073      0.000141
     12.38988      7.76207     12.79289         0.005306      0.003163      0.005825
 -----------------------------------------------------------------------------------
    total drift:                                0.000146     -0.000353     -0.000016


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549134 eV

  energy  without entropy=     -215.53549134  energy(sigma->0) =     -215.53549134
 
 d Force = 0.1835905E-05[-0.146E-04, 0.183E-04]  d Energy = 0.1892186E-05-0.563E-07
 d Force = 0.5963664E+00[ 0.596E+00, 0.596E+00]  d Ewald  = 0.5963664E+00-0.629E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2317: real time    1.2347


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   2/ 81
  Displacement:        2/  2
  Total:               4/162
    WAVPRE:  cpu time    0.3360: real time    0.3391
    FEWALD:  cpu time    0.0015: real time    0.0015
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   49.5386: real time   49.6774


--------------------------------------- Iteration      6(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7684
    SETDIJ:  cpu time    0.4670: real time    0.4682
     EDDAV:  cpu time    4.1693: real time    4.1795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.2729: real time    6.2897

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.2650089E-04  (-0.3875115E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710335 magnetization 

 Broyden mixing:
  rms(total) = 0.14945E-02    rms(broyden)= 0.14942E-02
  rms(prec ) = 0.15428E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95141241
  -Hartree energ DENC   =    -33038.42704002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39216144
  PAW double counting   =     16386.53903791   -16389.94463642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44478577
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546493 eV

  energy without entropy =     -215.53546493  energy(sigma->0) =     -215.53546493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7600: real time    0.7653
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7429: real time    0.7447
  RMM-DIIS:  cpu time    3.5540: real time    3.5626
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4157: real time    6.4348

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.2211215E-04  (-0.2386566E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705292 magnetization 

 Broyden mixing:
  rms(total) = 0.85225E-03    rms(broyden)= 0.85202E-03
  rms(prec ) = 0.88466E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0254
  1.0254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95141241
  -Hartree energ DENC   =    -33038.45155156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39222565
  PAW double counting   =     16386.43737257   -16389.84107985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42225178
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548704 eV

  energy without entropy =     -215.53548704  energy(sigma->0) =     -215.53548704


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7644: real time    0.7697
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.4350: real time    3.4434
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.2995: real time    6.3184

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.2058754E-05  (-0.8313239E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709246 magnetization 

 Broyden mixing:
  rms(total) = 0.64704E-03    rms(broyden)= 0.64675E-03
  rms(prec ) = 0.67198E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0138
  1.3634  0.6641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95141241
  -Hartree energ DENC   =    -33038.43204005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39196301
  PAW double counting   =     16386.30243827   -16389.70766244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43998171
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548498 eV

  energy without entropy =     -215.53548498  energy(sigma->0) =     -215.53548498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7631: real time    0.7682
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    2.9825: real time    2.9898
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8549
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    5.8444: real time    5.8620

 eigenvalue-minimisations  :   161
 total energy-change (2. order) : 0.1258959E-06  (-0.1081475E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707153 magnetization 

 Broyden mixing:
  rms(total) = 0.29553E-03    rms(broyden)= 0.29491E-03
  rms(prec ) = 0.30542E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1977
  1.5681  1.4770  0.5479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95141241
  -Hartree energ DENC   =    -33038.44346015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39186701
  PAW double counting   =     16386.25281412   -16389.65711595
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42938782
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548486 eV

  energy without entropy =     -215.53548486  energy(sigma->0) =     -215.53548486


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7637: real time    0.7688
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7374: real time    0.7392
  RMM-DIIS:  cpu time    2.5795: real time    2.5859
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5674: real time    4.5818

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.5284892E-07  (-0.2493805E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707153 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95141241
  -Hartree energ DENC   =    -33038.44276599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39182518
  PAW double counting   =     16386.19003957   -16389.59454115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42984034
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548481 eV

  energy without entropy =     -215.53548481  energy(sigma->0) =     -215.53548481


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2715       3 -85.2752       4 -62.1606       5 -62.1571
       6 -62.2164       7 -62.2201       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2144      12 -62.1571      13 -62.1576      14 -62.2090      15 -62.2174
      16 -82.9733      17 -82.9696      18 -82.9347      19 -82.9381      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4708      2.00000
      4     -48.3142      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1894      2.00000
      8     -48.0601      2.00000
      9     -48.0507      2.00000
     10     -28.8824      2.00000
     11     -28.8767      2.00000
     12     -28.7726      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7613      2.00000
     16     -28.7436      2.00000
     17     -28.7401      2.00000
     18     -28.7359      2.00000
     19     -28.7296      2.00000
     20     -28.7282      2.00000
     21     -28.7256      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3357      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2202      2.00000
     71      -8.0976      2.00000
     72      -7.9811      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2167      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1453      2.00000
     81      -6.1167      2.00000
     82      -3.4000      0.00000
     83      -2.8169      0.00000
     84      -2.8107      0.00000
     85      -2.5880      0.00000
     86      -2.2444      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9620      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8601      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6542      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3158      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.001   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.002  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.023
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.034   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.492   0.270   0.384   0.255  -0.295   0.513
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.238   0.488   0.443  -0.276  -0.335  -0.247  -0.491  -0.435
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.506   0.394  -0.270  -0.274  -0.200  -0.504  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.042   0.584   0.957   1.217  -1.931  -1.225  -0.825  -1.259  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.042   2.618   0.995   0.146   1.885  -1.224  -2.528  -1.265  -0.166  -2.479
 -0.025   0.022   0.008  -0.241   0.238   0.212   0.584   0.995   2.165  -0.653   1.821  -0.823  -1.263  -2.126   0.962  -2.260
  0.014   0.036   0.034   0.307   0.488   0.506   0.957   0.146  -0.653   8.269  -1.270  -1.269  -0.175   0.968 -10.160   1.855
 -0.047   0.026   0.033  -0.492   0.443   0.394   1.217   1.885   1.821  -1.270   4.654  -1.532  -2.474  -2.260   1.846  -5.224
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.931  -1.224  -0.823  -1.269  -1.532   3.157   1.356   1.001   1.487   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.225  -2.528  -1.263  -0.175  -2.474   1.356   3.855   1.459   0.171   2.912
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.825  -1.265  -2.126   0.968  -2.260   1.001   1.459   3.500  -1.217   2.584
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.504  -1.259  -0.166   0.962 -10.160   1.846   1.487   0.171  -1.217  13.026  -2.318
  0.042  -0.023  -0.029   0.513  -0.435  -0.402  -1.536  -2.479  -2.260   1.855  -5.224   1.760   2.912   2.584  -2.318   7.046
  0.005   0.001   0.002  -0.163  -0.052  -0.066   0.451   0.321  -0.389   0.433  -0.595  -0.308  -0.205   0.281  -0.382   0.441
  0.001   0.001   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8517: real time    0.8538
    FORLOC:  cpu time    0.1433: real time    0.1437
    FORNL :  cpu time    3.5753: real time    3.5840
    STRESS:  cpu time   11.1730: real time   11.2002
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3173: real time    0.3180
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.51943  7906.27965  6710.14112    47.97600   -19.60117   404.70122
  Hartree 11250.67021 11643.59438 10144.18071    73.17798   -57.81521   725.28135
  E(xc)    -741.38278  -743.56546  -741.59322    -0.17271     0.22521    -2.04121
  Local  -21224.59341-21724.50443-18969.91282  -126.31299    84.13926 -1190.87655
  n-local  -353.30670  -347.00195  -352.76926     0.53083    -0.60611     6.06884
  augment   305.53851   311.35284   306.13290     0.45529    -0.61039     5.35044
  Kinetic  2880.92034  2936.26000  2886.20306     4.35413    -5.73096    51.55679
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79569    -0.74627    -0.77882     0.00852     0.00063     0.04087
  in kB      -0.14806    -0.13887    -0.14492     0.00159     0.00012     0.00761
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.669E+00   -.374E-04 0.179E-03 -.165E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.181E-03 -.446E-03 -.441E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.547E-01 -.177E+01   -.353E-03 0.670E-03 -.107E-02
   -.700E+02 0.161E+03 0.180E+03   0.584E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.538E-05 -.311E-03 -.580E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.116E+02   -.463E-03 -.182E-03 -.358E-04
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.697E+01   0.372E+01 -.152E+02 0.514E+01   0.126E-05 -.736E-03 -.399E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.196E-03 -.430E-03 -.627E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.682E-03 -.180E-03 0.463E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.641E-03 -.574E-04 -.709E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.622E-03 -.375E-03 0.578E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.249E-03 -.998E-03 -.226E-03
   -.250E+03 0.694E+01 0.559E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.588E-04 -.765E-04 -.293E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.567E-04 0.930E-04 -.758E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.245E-04 0.769E-04 -.670E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.107E-03 -.213E-03 0.667E-05
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.149E-03 -.296E-03 -.348E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.103E-03 -.130E-03 -.253E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.108E-04 -.370E-03 -.359E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.117E-04 -.298E-03 -.358E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.263E-03 -.349E-03 0.109E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.952E-04 0.413E-04 -.257E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.167E-03 -.412E-03 0.871E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.983E-04 -.299E-03 -.102E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.642E-04 -.228E-03 -.328E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.453E-04 0.839E-04 0.982E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.117E-04 0.325E-04 -.252E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.109E-03 -.263E-03 0.631E-05
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.142E+01 0.328E+00   0.512E-12 0.114E-12 -.114E-12   -.194E+00 0.142E+01 -.321E+00   -.923E-03 -.547E-02 -.693E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51521        -0.002108     -0.002083     -0.027726
      9.43321     11.41925      9.27415         0.002019     -0.004734     -0.009389
     11.17089     10.08594     11.20853         0.001877     -0.001051     -0.005121
     10.78527      8.42036      8.15802        -0.003073     -0.004449      0.003864
      8.01872      8.65475     10.88428        -0.001163     -0.005346      0.000135
      9.86849      6.77369     10.15149        -0.004082      0.001334      0.004143
      8.07026      8.11469      8.19945         0.001517     -0.000856      0.007142
     10.86514     11.27777      7.96453         0.000376      0.003919      0.003443
      8.00020     11.50185     10.58801         0.002206      0.003226     -0.000616
      8.16183     11.64147      7.87079         0.003095     -0.002555      0.004919
      9.95015     13.20856      9.68152        -0.006329     -0.000655     -0.004520
     12.55294      9.92499      9.84746        -0.000742     -0.000143      0.005171
      9.73974     10.27033     12.51300         0.006254      0.002630      0.006339
     12.06613     11.59334     11.95741        -0.000162     -0.002118     -0.000004
     11.92096      8.63025     12.18368         0.001526      0.001512      0.003188
     11.54747      8.22380      7.30798        -0.000978     -0.001337      0.000083
      7.14898      8.59676     11.64736        -0.003121     -0.006686      0.003397
     10.13536      5.70649     10.51851        -0.000092     -0.004478     -0.006340
      7.27000      7.83882      7.40687        -0.004747      0.002906     -0.003379
     11.65402     11.33235      7.11781         0.001906      0.003885     -0.000023
      7.09587     11.68680     11.28807         0.000848      0.002228      0.003278
      7.39607     11.81042      7.01634         0.001264      0.005010      0.000385
     10.24505     14.30657      9.91004        -0.002575      0.003141     -0.002725
     13.48117      9.83841      9.15970         0.003020     -0.002389      0.003066
      9.00598     10.38922     13.40169        -0.001053      0.003869      0.005003
     12.63335     12.48466     12.43570        -0.001152      0.002331      0.000270
     12.38988      7.76207     12.79289         0.005467      0.002888      0.006020
 -----------------------------------------------------------------------------------
    total drift:                                0.000324      0.000318      0.000233


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548481 eV

  energy  without entropy=     -215.53548481  energy(sigma->0) =     -215.53548481
 
 d Force =-0.6671372E-05[-0.149E-04, 0.156E-05]  d Energy =-0.6531980E-05-0.139E-06
 d Force =-0.3976504E+00[-0.398E+00,-0.398E+00]  d Ewald  =-0.3976504E+00-0.824E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2351: real time    1.2381


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/ 81
  Displacement:        1/  2
  Total:               5/162
    WAVPRE:  cpu time    0.3363: real time    0.3387
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2698: real time    0.2705
     LOOP+:  cpu time   48.7356: real time   48.8717


--------------------------------------- Iteration      7(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7705
    SETDIJ:  cpu time    0.4691: real time    0.4703
     EDDAV:  cpu time    4.1732: real time    4.1834
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8521: real time    0.8542
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.2825: real time    6.2984

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.2779797E-04  (-0.7958424E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706957 magnetization 

 Broyden mixing:
  rms(total) = 0.19401E-02    rms(broyden)= 0.19399E-02
  rms(prec ) = 0.20184E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75245421
  -Hartree energ DENC   =    -33038.23876054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39226441
  PAW double counting   =     16386.16248807   -16389.56713659
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43515214
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545706 eV

  energy without entropy =     -215.53545706  energy(sigma->0) =     -215.53545706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7737: real time    0.7790
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7369: real time    0.7387
  RMM-DIIS:  cpu time    3.7222: real time    3.7313
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8537: real time    0.8558
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.5937: real time    6.6132

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.4239291E-04  (-0.4668081E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708839 magnetization 

 Broyden mixing:
  rms(total) = 0.10110E-02    rms(broyden)= 0.10107E-02
  rms(prec ) = 0.10435E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0411
  1.0411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75245421
  -Hartree energ DENC   =    -33038.22916490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39228464
  PAW double counting   =     16386.21839548   -16389.62381570
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44403870
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549945 eV

  energy without entropy =     -215.53549945  energy(sigma->0) =     -215.53549945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7716
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7366: real time    0.7384
  RMM-DIIS:  cpu time    3.6308: real time    3.6397
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8550
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4950: real time    6.5138

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.2859299E-05  (-0.1477132E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707175 magnetization 

 Broyden mixing:
  rms(total) = 0.62472E-03    rms(broyden)= 0.62442E-03
  rms(prec ) = 0.64682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1954
  1.1954  1.1954

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75245421
  -Hartree energ DENC   =    -33038.23693837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39238315
  PAW double counting   =     16386.28445174   -16389.68924291
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43698994
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549659 eV

  energy without entropy =     -215.53549659  energy(sigma->0) =     -215.53549659


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7679: real time    0.7720
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7342: real time    0.7360
  RMM-DIIS:  cpu time    3.2118: real time    3.2196
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0745: real time    6.0916

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.1465269E-06  (-0.2254178E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709194 magnetization 

 Broyden mixing:
  rms(total) = 0.42224E-03    rms(broyden)= 0.42180E-03
  rms(prec ) = 0.45574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1955
  1.6235  1.4272  0.5357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75245421
  -Hartree energ DENC   =    -33038.22683444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39241664
  PAW double counting   =     16386.30212594   -16389.70770987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44633445
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549645 eV

  energy without entropy =     -215.53549645  energy(sigma->0) =     -215.53549645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7700
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7363: real time    0.7381
  RMM-DIIS:  cpu time    2.9467: real time    2.9539
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.8095: real time    5.8269

 eigenvalue-minimisations  :   157
 total energy-change (2. order) : 0.1637563E-06  (-0.6362617E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707820 magnetization 

 Broyden mixing:
  rms(total) = 0.13928E-03    rms(broyden)= 0.13796E-03
  rms(prec ) = 0.14498E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2917
  2.1906  1.3950  1.0884  0.4926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75245421
  -Hartree energ DENC   =    -33038.23245942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39244395
  PAW double counting   =     16386.33666361   -16389.74172088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44126327
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549628 eV

  energy without entropy =     -215.53549628  energy(sigma->0) =     -215.53549628


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7647: real time    0.7699
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7368: real time    0.7386
  RMM-DIIS:  cpu time    2.4397: real time    2.4456
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.4276: real time    4.4416

 eigenvalue-minimisations  :   122
 total energy-change (2. order) : 0.3201785E-07  (-0.7466353E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707820 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75245421
  -Hartree energ DENC   =    -33038.23223046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39241019
  PAW double counting   =     16386.34806576   -16389.75305381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44152766
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549625 eV

  energy without entropy =     -215.53549625  energy(sigma->0) =     -215.53549625


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2718       3 -85.2755       4 -62.1588       5 -62.1588
       6 -62.2175       7 -62.2178       8 -62.1561       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1578      14 -62.2094      15 -62.2176
      16 -82.9708      17 -82.9721      18 -82.9362      19 -82.9352      20 -82.9664
      21 -82.9672      22 -82.9303      23 -82.9323      24 -82.9731      25 -82.9673
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5951     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4711      2.00000
      4     -48.3144      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1895      2.00000
      8     -48.0604      2.00000
      9     -48.0509      2.00000
     10     -28.8822      2.00000
     11     -28.8770      2.00000
     12     -28.7722      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7439      2.00000
     17     -28.7387      2.00000
     18     -28.7359      2.00000
     19     -28.7303      2.00000
     20     -28.7279      2.00000
     21     -28.7258      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8220      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3353      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2173      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1454      2.00000
     81      -6.1165      2.00000
     82      -3.4005      0.00000
     83      -2.8170      0.00000
     84      -2.8112      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0755      0.00000
     90      -1.9619      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8598      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7287      0.00000
     97      -1.6570      0.00000
     98      -1.6543      0.00000
     99      -1.5714      0.00000
    100      -1.4657      0.00000
    101      -1.3158      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.306   0.237   0.487   0.444  -0.277  -0.335  -0.246  -0.490  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.508   0.393  -0.270  -0.274  -0.200  -0.507  -0.401
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.044   0.582   0.959   1.217  -1.931  -1.227  -0.823  -1.261  -1.536
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.044   2.621   0.994   0.148   1.886  -1.226  -2.531  -1.264  -0.168  -2.481
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.582   0.994   2.162  -0.654   1.817  -0.821  -1.262  -2.123   0.963  -2.255
  0.014   0.036   0.035   0.307   0.487   0.508   0.959   0.148  -0.654   8.273  -1.267  -1.271  -0.176   0.969 -10.166   1.851
 -0.047   0.026   0.033  -0.491   0.444   0.393   1.217   1.886   1.817  -1.267   4.653  -1.532  -2.475  -2.256   1.842  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.226  -0.821  -1.271  -1.532   3.157   1.358   0.999   1.489   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.227  -2.531  -1.262  -0.176  -2.475   1.358   3.858   1.458   0.173   2.914
  0.022  -0.020  -0.007   0.254  -0.246  -0.200  -0.823  -1.264  -2.123   0.969  -2.256   0.999   1.458   3.497  -1.217   2.579
 -0.013  -0.032  -0.031  -0.295  -0.490  -0.507  -1.261  -0.168   0.963 -10.166   1.842   1.489   0.173  -1.217  13.034  -2.313
  0.042  -0.024  -0.029   0.512  -0.437  -0.401  -1.536  -2.481  -2.255   1.851  -5.223   1.759   2.914   2.579  -2.313   7.045
  0.005   0.002   0.002  -0.163  -0.053  -0.066   0.449   0.321  -0.391   0.430  -0.599  -0.306  -0.204   0.282  -0.379   0.444
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8501: real time    0.8522
    FORLOC:  cpu time    0.1438: real time    0.1442
    FORNL :  cpu time    3.5815: real time    3.5902
    STRESS:  cpu time   11.1856: real time   11.2129
    FORCOR:  cpu time    0.9043: real time    0.9065
    FORHAR:  cpu time    0.3179: real time    0.3187
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50704  7905.90368  6710.33052    48.00557   -19.32833   404.90549
  Hartree 11250.56135 11643.32588 10144.33126    73.16983   -57.50980   725.43071
  E(xc)    -741.38319  -743.56638  -741.59385    -0.17263     0.22499    -2.04113
  Local  -21224.46349-21723.87748-18970.24824  -126.32464    83.56659 -1191.21569
  n-local  -353.30258  -347.00815  -352.76407     0.53275    -0.60214     6.07420
  augment   305.53608   311.35503   306.13093     0.45359    -0.61170     5.34753
  Kinetic  2880.91626  2936.27250  2886.20414     4.34617    -5.73245    51.54824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78982    -0.75622    -0.77062     0.01064     0.00716     0.04934
  in kB      -0.14697    -0.14072    -0.14340     0.00198     0.00133     0.00918
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.705E+00   0.892E-04 0.822E-03 0.224E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.122E-03 -.751E-03 0.473E-03
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.573E-01 -.178E+01   -.559E-03 -.917E-04 -.325E-03
   -.702E+02 0.161E+03 0.180E+03   0.586E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.425E-03 0.193E-03 0.694E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.297E-03 -.914E-06 -.108E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.705E+01   0.372E+01 -.152E+02 0.514E+01   -.123E-03 0.357E-03 0.160E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.528E-03 0.297E-03 0.825E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.910E+00 -.130E+02   -.223E-03 0.777E-04 0.365E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.202E-03 -.130E-03 -.941E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.224E-03 0.354E-04 0.349E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   -.433E-04 -.259E-03 -.315E-05
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.197E-03 0.706E-04 0.206E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.906E-05 -.993E-04 -.131E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.690E-04 -.920E-04 -.462E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.127E-03 0.139E-04 -.295E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.148E-03 0.181E-03 0.499E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.385E-04 -.752E-04 0.146E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.788E-04 0.280E-04 0.293E-03
   0.425E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.240E-03 0.196E-03 0.598E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.690E-04 0.249E-03 0.251E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.613E-04 -.175E-03 0.251E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.982E-04 0.237E-03 0.213E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.436E-06 -.100E-03 0.136E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.530E-04 0.151E-03 0.274E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.793E-04 -.167E-03 -.102E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.414E-04 -.706E-04 -.395E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.178E-03 -.232E-04 -.544E-04
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.142E+01 0.253E+00   0.512E-12 0.000E+00 -.284E-12   -.196E+00 0.142E+01 -.260E+00   -.524E-03 0.872E-03 0.669E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51421        -0.001441     -0.002024      0.004329
      9.43321     11.41925      9.27415         0.002066     -0.004912     -0.010009
     11.17089     10.08594     11.20853         0.001560     -0.001166     -0.006144
     10.78527      8.42036      8.15802        -0.003755     -0.004841     -0.002711
      8.01872      8.65475     10.88428        -0.000978     -0.004646     -0.006484
      9.86849      6.77369     10.15149        -0.004508      0.002786     -0.001201
      8.07026      8.11469      8.19945        -0.001068     -0.002152     -0.000201
     10.86514     11.27777      7.96453         0.000791      0.003925      0.002964
      8.00020     11.50185     10.58801         0.002248      0.003270     -0.000617
      8.16183     11.64147      7.87079         0.002876     -0.002279      0.004621
      9.95015     13.20856      9.68152        -0.006600     -0.000468     -0.004292
     12.55294      9.92499      9.84746        -0.000507     -0.000181      0.004873
      9.73974     10.27033     12.51300         0.006400      0.002670      0.006057
     12.06613     11.59334     11.95741        -0.000737     -0.002326     -0.000039
     11.92096      8.63025     12.18368         0.001547      0.001212      0.003210
     11.54747      8.22380      7.30798         0.002924     -0.001839     -0.001588
      7.14898      8.59676     11.64736         0.000649     -0.006991      0.002034
     10.13536      5.70649     10.51851        -0.000556     -0.002360     -0.005662
      7.27000      7.83882      7.40687        -0.008311      0.001725     -0.005559
     11.65402     11.33235      7.11781         0.001564      0.003779      0.000354
      7.09587     11.68680     11.28807         0.000785      0.002325      0.003324
      7.39607     11.81042      7.01634         0.001525      0.004818      0.000719
     10.24505     14.30657      9.91004        -0.002491      0.003058     -0.002796
     13.48117      9.83841      9.15970         0.002770     -0.002405      0.003195
      9.00598     10.38922     13.40169        -0.001194      0.003948      0.005315
     12.63335     12.48466     12.43570        -0.001112      0.002141      0.000175
     12.38988      7.76207     12.79289         0.005550      0.002932      0.006133
 -----------------------------------------------------------------------------------
    total drift:                                0.000255     -0.000045     -0.000342


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549625 eV

  energy  without entropy=     -215.53549625  energy(sigma->0) =     -215.53549625
 
 d Force = 0.1169883E-04[-0.433E-05, 0.277E-04]  d Energy = 0.1144619E-04 0.253E-06
 d Force = 0.1989582E+00[ 0.199E+00, 0.199E+00]  d Ewald  = 0.1989582E+00-0.105E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2366: real time    1.2397


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   3/ 81
  Displacement:        2/  2
  Total:               6/162
    WAVPRE:  cpu time    0.3262: real time    0.3402
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   55.0283: real time   55.1951


--------------------------------------- Iteration      8(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7714
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    4.1555: real time    4.1656
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    6.2617: real time    6.2792

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.2656213E-04  (-0.3999624E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709060 magnetization 

 Broyden mixing:
  rms(total) = 0.14203E-02    rms(broyden)= 0.14200E-02
  rms(prec ) = 0.14708E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96588623
  -Hartree energ DENC   =    -33038.44899450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39196905
  PAW double counting   =     16386.34700216   -16389.75210920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43760899
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546972 eV

  energy without entropy =     -215.53546972  energy(sigma->0) =     -215.53546972


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7637: real time    0.7688
    SETDIJ:  cpu time    0.4675: real time    0.4687
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    3.5347: real time    3.5433
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8483: real time    0.8504
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.3919: real time    6.4108

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.2418755E-04  (-0.2612077E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706562 magnetization 

 Broyden mixing:
  rms(total) = 0.75393E-03    rms(broyden)= 0.75366E-03
  rms(prec ) = 0.77921E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9712
  0.9712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96588623
  -Hartree energ DENC   =    -33038.46260955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39200971
  PAW double counting   =     16386.32150927   -16389.72560517
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42506992
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549391 eV

  energy without entropy =     -215.53549391  energy(sigma->0) =     -215.53549391


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7704
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7378: real time    0.7395
  RMM-DIIS:  cpu time    3.6570: real time    3.6659
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8502
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.5189: real time    6.5350

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.2188022E-05  (-0.7896105E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708432 magnetization 

 Broyden mixing:
  rms(total) = 0.48144E-03    rms(broyden)= 0.48106E-03
  rms(prec ) = 0.49790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1376
  1.1376  1.1376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96588623
  -Hartree energ DENC   =    -33038.45358904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39190021
  PAW double counting   =     16386.24821151   -16389.65303007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43325607
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549172 eV

  energy without entropy =     -215.53549172  energy(sigma->0) =     -215.53549172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7638: real time    0.7690
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7385: real time    0.7403
  RMM-DIIS:  cpu time    3.0291: real time    3.0365
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.8882: real time    5.9059

 eigenvalue-minimisations  :   167
 total energy-change (2. order) :-0.1120206E-06  (-0.1157490E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706341 magnetization 

 Broyden mixing:
  rms(total) = 0.32885E-03    rms(broyden)= 0.32829E-03
  rms(prec ) = 0.35035E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1844
  1.4990  1.4990  0.5550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96588623
  -Hartree energ DENC   =    -33038.46417508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39185323
  PAW double counting   =     16386.22366856   -16389.62764793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42346236
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549183 eV

  energy without entropy =     -215.53549183  energy(sigma->0) =     -215.53549183


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7697
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7370: real time    0.7388
  RMM-DIIS:  cpu time    2.8060: real time    2.8128
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8476: real time    0.8497
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.6665: real time    5.6816

 eigenvalue-minimisations  :   147
 total energy-change (2. order) : 0.1507360E-06  (-0.3508404E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707858 magnetization 

 Broyden mixing:
  rms(total) = 0.12199E-03    rms(broyden)= 0.12049E-03
  rms(prec ) = 0.12711E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2439
  2.0430  1.4009  1.0366  0.4951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96588623
  -Hartree energ DENC   =    -33038.45792425
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39181048
  PAW double counting   =     16386.17429604   -16389.57886212
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42908358
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549168 eV

  energy without entropy =     -215.53549168  energy(sigma->0) =     -215.53549168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7647: real time    0.7697
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7378: real time    0.7396
  RMM-DIIS:  cpu time    2.3011: real time    2.3067
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2904: real time    4.3040

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.6795744E-08  (-0.6287223E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707858 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96588623
  -Hartree energ DENC   =    -33038.45837552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39184365
  PAW double counting   =     16386.15122564   -16389.55586447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42859275
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549169 eV

  energy without entropy =     -215.53549169  energy(sigma->0) =     -215.53549169


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2719       3 -85.2751       4 -62.1596       5 -62.1578
       6 -62.2169       7 -62.2188       8 -62.1551       9 -62.1538      10 -62.2128
      11 -62.2139      12 -62.1570      13 -62.1576      14 -62.2090      15 -62.2173
      16 -82.9719      17 -82.9708      18 -82.9354      19 -82.9365      20 -82.9651
      21 -82.9684      22 -82.9316      23 -82.9316      24 -82.9728      25 -82.9671
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3142      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0601      2.00000
      9     -48.0508      2.00000
     10     -28.8821      2.00000
     11     -28.8769      2.00000
     12     -28.7722      2.00000
     13     -28.7693      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7436      2.00000
     17     -28.7395      2.00000
     18     -28.7355      2.00000
     19     -28.7299      2.00000
     20     -28.7290      2.00000
     21     -28.7255      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8546      2.00000
     25     -14.3887      2.00000
     26     -14.2675      2.00000
     27     -14.2637      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2824      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6758      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3540      2.00000
     58     -11.3355      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0976      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0219      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1456      2.00000
     81      -6.1165      2.00000
     82      -3.4000      0.00000
     83      -2.8169      0.00000
     84      -2.8107      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2084      0.00000
     88      -2.2069      0.00000
     89      -2.0752      0.00000
     90      -1.9621      0.00000
     91      -1.9572      0.00000
     92      -1.8709      0.00000
     93      -1.8603      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7288      0.00000
     97      -1.6570      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4662      0.00000
    101      -1.3163      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8522: real time    0.8543
    FORLOC:  cpu time    0.1440: real time    0.1444
    FORNL :  cpu time    3.5774: real time    3.5861
    STRESS:  cpu time   11.1833: real time   11.2105
    FORCOR:  cpu time    0.9037: real time    0.9059
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0220: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.41717  7906.28895  6710.24856    48.09676   -19.47266   404.69740
  Hartree 11250.53832 11643.61475 10144.32229    73.30712   -57.67858   725.27455
  E(xc)    -741.38265  -743.56546  -741.59335    -0.17281     0.22512    -2.04119
  Local  -21224.35477-21724.53278-18970.16258  -126.55701    83.88034 -1190.86614
  n-local  -353.30724  -347.00227  -352.76890     0.53303    -0.60386     6.06895
  augment   305.53896   311.35361   306.13407     0.45414    -0.61158     5.35046
  Kinetic  2880.91592  2936.25891  2886.20488     4.35059    -5.73460    51.55695
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79559    -0.74559    -0.77633     0.01182     0.00417     0.04099
  in kB      -0.14805    -0.13874    -0.14446     0.00220     0.00078     0.00763
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.351E-03 -.952E-03 -.112E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.761E+00 -.209E+01 0.102E+01   -.136E-02 0.918E-03 -.369E-03
   -.467E+03 -.395E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.572E-01 -.177E+01   0.501E-03 -.144E-04 0.583E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.298E-03 -.186E-03 -.463E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.428E-03 0.297E-04 0.219E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.806E-04 -.420E-03 -.935E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.483E-03 -.164E-03 -.545E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.237E-03 -.292E-04 -.424E-03
   0.192E+03 -.153E+03 -.517E+02   -.178E+03 0.150E+03 0.411E+02   -.139E+02 0.288E+01 0.106E+02   -.634E-03 0.203E-03 0.325E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.655E-03 0.162E-03 -.545E-03
   0.364E+01 -.261E+03 0.257E+02   -.779E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   -.852E-04 0.506E-03 0.819E-04
   -.250E+03 0.695E+01 0.557E+01   0.235E+03 -.562E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.151E-03 -.871E-04 -.559E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.111E-03 0.863E-04 0.160E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.204E-04 0.326E-04 0.750E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.619E-04 -.352E-04 0.335E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.916E-04 -.194E-03 -.245E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.212E-03 0.162E-03 -.139E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.333E-04 -.167E-03 -.845E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.257E-03 0.333E-04 -.304E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.560E-04 -.138E-03 -.139E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.976E+01 -.368E+02   -.406E-03 0.218E-03 0.834E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.414E-03 0.363E-04 -.252E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.179E-03 0.169E-03 0.381E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.708E-04 -.165E-03 -.580E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.160E-03 0.163E-03 0.570E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.327E-04 0.464E-04 0.103E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.884E-04 -.528E-04 0.425E-04
 -----------------------------------------------------------------------------------------------
   0.230E+00 -.142E+01 0.291E+00   0.284E-12 -.568E-13 -.284E-12   -.226E+00 0.142E+01 -.288E+00   -.413E-02 0.163E-03 -.282E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001433     -0.002057     -0.011465
      9.43371     11.41925      9.27415        -0.013763     -0.004889     -0.010045
     11.17089     10.08594     11.20853         0.002141     -0.001177     -0.005525
     10.78527      8.42036      8.15802        -0.003356     -0.004651      0.000512
      8.01872      8.65475     10.88428        -0.000795     -0.005028     -0.003396
      9.86849      6.77369     10.15149        -0.004420      0.002138      0.001623
      8.07026      8.11469      8.19945         0.000288     -0.001402      0.003509
     10.86514     11.27777      7.96453         0.003922      0.004298      0.003012
      8.00020     11.50185     10.58801         0.005519      0.003057     -0.000250
      8.16183     11.64147      7.87079         0.006570     -0.002883      0.006112
      9.95015     13.20856      9.68152        -0.003896      0.000026     -0.004282
     12.55294      9.92499      9.84746        -0.000446     -0.000147      0.004955
      9.73974     10.27033     12.51300         0.006518      0.002607      0.006106
     12.06613     11.59334     11.95741        -0.000443     -0.002393     -0.000024
     11.92096      8.63025     12.18368         0.001585      0.001301      0.003511
     11.54747      8.22380      7.30798         0.000947     -0.001546     -0.000713
      7.14898      8.59676     11.64736        -0.001461     -0.006918      0.002914
     10.13536      5.70649     10.51851        -0.000275     -0.003553     -0.006016
      7.27000      7.83882      7.40687        -0.006687      0.002203     -0.004592
     11.65402     11.33235      7.11781         0.002500      0.003701     -0.001659
      7.09587     11.68680     11.28807         0.001814      0.002056      0.001367
      7.39607     11.81042      7.01634         0.002308      0.004629      0.002308
     10.24505     14.30657      9.91004        -0.003011      0.003999     -0.002628
     13.48117      9.83841      9.15970         0.002749     -0.002354      0.003175
      9.00598     10.38922     13.40169        -0.001243      0.003912      0.005278
     12.63335     12.48466     12.43570        -0.001168      0.002291      0.000180
     12.38988      7.76207     12.79289         0.005537      0.002782      0.006032
 -----------------------------------------------------------------------------------
    total drift:                                0.000586      0.000015      0.000348


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549169 eV

  energy  without entropy=     -215.53549169  energy(sigma->0) =     -215.53549169
 
 d Force =-0.4708126E-05[-0.126E-04, 0.320E-05]  d Energy =-0.4562502E-05-0.146E-06
 d Force =-0.2134320E+00[-0.213E+00,-0.213E+00]  d Ewald  =-0.2134320E+00 0.205E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2349: real time    1.2379


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/ 81
  Displacement:        1/  2
  Total:               7/162
    WAVPRE:  cpu time    0.3223: real time    0.3442
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2705: real time    0.2712
     LOOP+:  cpu time   54.3523: real time   54.5234


--------------------------------------- Iteration      9(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7695
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    4.1620: real time    4.1721
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.2654: real time    6.2822

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.3950011E-04  (-0.8136513E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706650 magnetization 

 Broyden mixing:
  rms(total) = 0.19162E-02    rms(broyden)= 0.19159E-02
  rms(prec ) = 0.19944E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73798504
  -Hartree energ DENC   =    -33038.22686545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39231188
  PAW double counting   =     16386.14708897   -16389.55162509
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43273305
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545218 eV

  energy without entropy =     -215.53545218  energy(sigma->0) =     -215.53545218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7696: real time    0.7744
    SETDIJ:  cpu time    0.4691: real time    0.4703
    EDDIAG:  cpu time    0.7373: real time    0.7391
  RMM-DIIS:  cpu time    3.6321: real time    3.6409
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8510: real time    0.8531
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4984: real time    6.5171

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.4029119E-04  (-0.4469517E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709020 magnetization 

 Broyden mixing:
  rms(total) = 0.10147E-02    rms(broyden)= 0.10145E-02
  rms(prec ) = 0.10461E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0465
  1.0465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73798504
  -Hartree energ DENC   =    -33038.21421407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39228940
  PAW double counting   =     16386.20692189   -16389.61240658
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44445367
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549247 eV

  energy without entropy =     -215.53549247  energy(sigma->0) =     -215.53549247


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7694
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7362: real time    0.7380
  RMM-DIIS:  cpu time    3.6760: real time    3.6850
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8504: real time    0.8524
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.5347: real time    6.5539

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2702189E-05  (-0.1453901E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707072 magnetization 

 Broyden mixing:
  rms(total) = 0.62238E-03    rms(broyden)= 0.62208E-03
  rms(prec ) = 0.64289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2400
  1.2400  1.2400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73798504
  -Hartree energ DENC   =    -33038.22326449
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39242219
  PAW double counting   =     16386.28559797   -16389.69034723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43626877
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548977 eV

  energy without entropy =     -215.53548977  energy(sigma->0) =     -215.53548977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7644: real time    0.7696
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7373: real time    0.7391
  RMM-DIIS:  cpu time    3.2681: real time    3.2760
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8511: real time    0.8532
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1289: real time    6.1472

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.1829212E-06  (-0.2032240E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709583 magnetization 

 Broyden mixing:
  rms(total) = 0.41310E-03    rms(broyden)= 0.41265E-03
  rms(prec ) = 0.44514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2098
  1.5385  1.5385  0.5525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73798504
  -Hartree energ DENC   =    -33038.21026970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39245513
  PAW double counting   =     16386.30356914   -16389.70933403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44828068
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548959 eV

  energy without entropy =     -215.53548959  energy(sigma->0) =     -215.53548959


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7678
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7352: real time    0.7370
  RMM-DIIS:  cpu time    2.9345: real time    2.9416
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    5.7923: real time    5.8096

 eigenvalue-minimisations  :   156
 total energy-change (2. order) : 0.1258450E-06  (-0.5982437E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707824 magnetization 

 Broyden mixing:
  rms(total) = 0.14720E-03    rms(broyden)= 0.14594E-03
  rms(prec ) = 0.15425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2809
  2.1073  1.4424  1.0764  0.4976

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73798504
  -Hartree energ DENC   =    -33038.21773281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39248377
  PAW double counting   =     16386.34377928   -16389.74885825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44153202
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548946 eV

  energy without entropy =     -215.53548946  energy(sigma->0) =     -215.53548946


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7626: real time    0.7681
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7362: real time    0.7380
  RMM-DIIS:  cpu time    2.3143: real time    2.3199
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3001: real time    4.3142

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.1683657E-07  (-0.8896889E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707824 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73798504
  -Hartree energ DENC   =    -33038.21769411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39245022
  PAW double counting   =     16386.35906541   -16389.76404317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44163834
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548945 eV

  energy without entropy =     -215.53548945  energy(sigma->0) =     -215.53548945


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2717       3 -85.2755       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2191       8 -62.1570       9 -62.1518      10 -62.2106
      11 -62.2149      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2177
      16 -82.9722      17 -82.9709      18 -82.9356      19 -82.9368      20 -82.9676
      21 -82.9658      22 -82.9289      23 -82.9328      24 -82.9732      25 -82.9673
      26 -82.9290      27 -82.9347
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3144      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8825      2.00000
     11     -28.8768      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7612      2.00000
     16     -28.7438      2.00000
     17     -28.7394      2.00000
     18     -28.7362      2.00000
     19     -28.7301      2.00000
     20     -28.7271      2.00000
     21     -28.7259      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6761      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3570      2.00000
     57     -11.3538      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9258      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2075      2.00000
     77      -7.0219      2.00000
     78      -7.0191      2.00000
     79      -6.1560      2.00000
     80      -6.1452      2.00000
     81      -6.1166      2.00000
     82      -3.4006      0.00000
     83      -2.8170      0.00000
     84      -2.8112      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2093      0.00000
     88      -2.2065      0.00000
     89      -2.0755      0.00000
     90      -1.9617      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8595      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7287      0.00000
     97      -1.6572      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4659      0.00000
    101      -1.3160      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.524
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8510: real time    0.8531
    FORLOC:  cpu time    0.1434: real time    0.1438
    FORNL :  cpu time    3.5796: real time    3.5884
    STRESS:  cpu time   11.1811: real time   11.2083
    FORCOR:  cpu time    0.9042: real time    0.9064
    FORHAR:  cpu time    0.3178: real time    0.3186
    MIXING:  cpu time    0.0220: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.60891  7905.89434  6710.22352    47.88472   -19.45693   404.90927
  Hartree 11250.69554 11643.31236 10144.19052    73.03910   -57.64893   725.43830
  E(xc)    -741.38336  -743.56642  -741.59378    -0.17253     0.22509    -2.04115
  Local  -21224.70291-21723.85495-18969.99841  -126.07888    83.82827 -1191.22698
  n-local  -353.30211  -347.00812  -352.76452     0.53045    -0.60444     6.07413
  augment   305.53621   311.35478   306.13034     0.45478    -0.61049     5.34754
  Kinetic  2880.91979  2936.27270  2886.20150     4.34998    -5.72864    51.54824
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78924    -0.75661    -0.77215     0.00761     0.00392     0.04935
  in kB      -0.14686    -0.14079    -0.14368     0.00142     0.00073     0.00918
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.454E-03 0.104E-02 0.300E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.797E+00 -.208E+01 0.102E+01   0.222E-02 -.134E-02 0.192E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.547E-01 -.178E+01   -.612E-03 -.183E-03 -.878E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.317E-03 0.152E-03 0.353E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.594E-03 -.901E-04 -.423E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.853E-04 0.532E-03 -.179E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.564E-03 0.687E-04 0.428E-03
   -.786E+02 -.132E+03 0.199E+03   0.665E+02 0.131E+03 -.186E+03   0.120E+02 0.911E+00 -.130E+02   -.206E-03 -.684E-04 0.390E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.873E-03 -.285E-03 -.471E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.910E-03 -.333E-03 0.642E-03
   0.354E+01 -.261E+03 0.258E+02   -.770E+01 0.245E+03 -.290E+02   0.415E+01 0.156E+02 0.321E+01   0.182E-03 -.567E-03 -.130E-03
   -.250E+03 0.693E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.134E-03 0.427E-04 -.936E-04
   0.160E+02 -.268E+02 -.251E+03   -.477E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.178E-03 -.115E-03 -.195E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.227E-04 0.108E-04 -.880E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.311E-04 0.154E-04 -.587E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.695E-04 0.163E-03 0.805E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.377E-03 -.281E-03 -.149E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.161E-04 0.202E-03 -.717E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.316E-03 -.215E-03 0.168E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.131E-03 -.326E-06 0.610E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.600E-03 -.249E-03 -.159E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.618E-03 -.254E-03 0.280E-03
   -.884E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.310E-03 -.129E-03 -.720E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.115E-03 0.111E-03 -.132E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.324E-03 -.186E-03 -.407E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.873E-05 -.119E-04 -.137E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.363E-04 0.507E-04 -.532E-04
 -----------------------------------------------------------------------------------------------
   0.158E+00 -.142E+01 0.291E+00   0.171E-12 -.568E-13 -.171E-12   -.165E+00 0.142E+01 -.291E+00   0.704E-02 -.192E-02 -.708E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002129     -0.001939     -0.011532
      9.43271     11.41925      9.27415         0.017885     -0.004773     -0.009333
     11.17089     10.08594     11.20853         0.001246     -0.001083     -0.005804
     10.78527      8.42036      8.15802        -0.003446     -0.004661      0.000642
      8.01872      8.65475     10.88428        -0.001286     -0.004998     -0.003014
      9.86849      6.77369     10.15149        -0.004206      0.002195      0.001265
      8.07026      8.11469      8.19945         0.000183     -0.001649      0.003450
     10.86514     11.27777      7.96453        -0.002675      0.003551      0.003313
      8.00020     11.50185     10.58801        -0.001083      0.003450     -0.000987
      8.16183     11.64147      7.87079        -0.000646     -0.001971      0.003351
      9.95015     13.20856      9.68152        -0.008990     -0.000995     -0.004514
     12.55294      9.92499      9.84746        -0.000759     -0.000189      0.005081
      9.73974     10.27033     12.51300         0.006154      0.002681      0.006295
     12.06613     11.59334     11.95741        -0.000414     -0.002007     -0.000004
     11.92096      8.63025     12.18368         0.001490      0.001462      0.002868
     11.54747      8.22380      7.30798         0.001021     -0.001677     -0.000808
      7.14898      8.59676     11.64736        -0.001018     -0.006811      0.002526
     10.13536      5.70649     10.51851        -0.000359     -0.003492     -0.005950
      7.27000      7.83882      7.40687        -0.006414      0.002410     -0.004380
     11.65402     11.33235      7.11781         0.000924      0.003973      0.002021
      7.09587     11.68680     11.28807        -0.000225      0.002485      0.005244
      7.39607     11.81042      7.01634         0.000450      0.005252     -0.001234
     10.24505     14.30657      9.91004        -0.002076      0.002139     -0.002919
     13.48117      9.83841      9.15970         0.003057     -0.002431      0.003070
      9.00598     10.38922     13.40169        -0.001049      0.003902      0.005023
     12.63335     12.48466     12.43570        -0.001100      0.002174      0.000240
     12.38988      7.76207     12.79289         0.005466      0.003003      0.006090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000102      0.000151      0.000057


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548945 eV

  energy  without entropy=     -215.53548945  energy(sigma->0) =     -215.53548945
 
 d Force =-0.2060780E-05[-0.179E-04, 0.138E-04]  d Energy =-0.2243509E-05 0.183E-06
 d Force = 0.2279012E+00[ 0.228E+00, 0.228E+00]  d Ewald  = 0.2279012E+00-0.889E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2329: real time    1.2359


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   4/ 81
  Displacement:        2/  2
  Total:               8/162
    WAVPRE:  cpu time    0.3382: real time    0.3407
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   54.8667: real time   55.0239


--------------------------------------- Iteration     10(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7634: real time    0.7673
    SETDIJ:  cpu time    0.4690: real time    0.4702
     EDDAV:  cpu time    4.1464: real time    4.1584
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8520
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.2495: real time    6.2686

 eigenvalue-minimisations  :   240
 total energy-change (2. order) : 0.2010231E-04  (-0.3975498E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707025 magnetization 

 Broyden mixing:
  rms(total) = 0.14964E-02    rms(broyden)= 0.14961E-02
  rms(prec ) = 0.15493E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56862185
  -Hartree energ DENC   =    -33038.04197507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39282883
  PAW double counting   =     16386.35963619   -16389.76474867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44821801
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546936 eV

  energy without entropy =     -215.53546936  energy(sigma->0) =     -215.53546936


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7715
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7397: real time    0.7415
  RMM-DIIS:  cpu time    3.6279: real time    3.6383
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8479: real time    0.8503
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4883: real time    6.5105

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.2027578E-04  (-0.2256986E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709018 magnetization 

 Broyden mixing:
  rms(total) = 0.78345E-03    rms(broyden)= 0.78319E-03
  rms(prec ) = 0.80530E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1124
  1.1124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56862185
  -Hartree energ DENC   =    -33038.03104013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39281701
  PAW double counting   =     16386.40486007   -16389.81088272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45825122
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548964 eV

  energy without entropy =     -215.53548964  energy(sigma->0) =     -215.53548964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7697
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7380: real time    0.7403
  RMM-DIIS:  cpu time    3.4837: real time    3.4933
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8470: real time    0.8494
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.3417: real time    6.3627

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1392007E-05  (-0.6969143E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707297 magnetization 

 Broyden mixing:
  rms(total) = 0.45289E-03    rms(broyden)= 0.45248E-03
  rms(prec ) = 0.46865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2107
  1.2107  1.2107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56862185
  -Hartree energ DENC   =    -33038.03917227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39291629
  PAW double counting   =     16386.47056158   -16389.87589535
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45090585
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548824 eV

  energy without entropy =     -215.53548824  energy(sigma->0) =     -215.53548824


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7706
    SETDIJ:  cpu time    0.4687: real time    0.4703
    EDDIAG:  cpu time    0.7410: real time    0.7429
  RMM-DIIS:  cpu time    3.0955: real time    3.1042
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8478: real time    0.8503
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.9597: real time    5.9788

 eigenvalue-minimisations  :   169
 total energy-change (2. order) : 0.9754513E-07  (-0.1129253E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709244 magnetization 

 Broyden mixing:
  rms(total) = 0.29157E-03    rms(broyden)= 0.29093E-03
  rms(prec ) = 0.31242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2079
  1.5306  1.5306  0.5624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56862185
  -Hartree energ DENC   =    -33038.02889430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39293977
  PAW double counting   =     16386.48632874   -16389.89245098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46041874
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548815 eV

  energy without entropy =     -215.53548815  energy(sigma->0) =     -215.53548815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     10(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7638: real time    0.7692
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    2.6743: real time    2.6820
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6647: real time    4.6812

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.1637090E-09  (-0.3016997E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709244 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56862185
  -Hartree energ DENC   =    -33038.03414270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39296106
  PAW double counting   =     16386.51851863   -16389.92413614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45569635
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548815 eV

  energy without entropy =     -215.53548815  energy(sigma->0) =     -215.53548815


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2718       3 -85.2758       4 -62.1600       5 -62.1582
       6 -62.2174       7 -62.2193       8 -62.1561       9 -62.1526      10 -62.2115
      11 -62.2129      12 -62.1575      13 -62.1580      14 -62.2095      15 -62.2178
      16 -82.9723      17 -82.9711      18 -82.9359      19 -82.9370      20 -82.9663
      21 -82.9668      22 -82.9300      23 -82.9302      24 -82.9733      25 -82.9674
      26 -82.9291      27 -82.9348
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4712      2.00000
      4     -48.3147      2.00000
      5     -48.3117      2.00000
      6     -48.2558      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7726      2.00000
     13     -28.7692      2.00000
     14     -28.7645      2.00000
     15     -28.7613      2.00000
     16     -28.7439      2.00000
     17     -28.7397      2.00000
     18     -28.7350      2.00000
     19     -28.7303      2.00000
     20     -28.7279      2.00000
     21     -28.7253      2.00000
     22     -15.3669      2.00000
     23     -14.8576      2.00000
     24     -14.8549      2.00000
     25     -14.3888      2.00000
     26     -14.2679      2.00000
     27     -14.2639      2.00000
     28     -14.2603      2.00000
     29     -14.2088      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8728      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2828      2.00000
     37     -12.2808      2.00000
     38     -12.1524      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9675      2.00000
     42     -11.9398      2.00000
     43     -11.9339      2.00000
     44     -11.8223      2.00000
     45     -11.8196      2.00000
     46     -11.7693      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7447      2.00000
     50     -11.7104      2.00000
     51     -11.6780      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3357      2.00000
     59     -11.3177      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0377      2.00000
     64     -11.0364      2.00000
     65     -10.9307      2.00000
     66     -10.9259      2.00000
     67     -10.6711      2.00000
     68      -9.9771      2.00000
     69      -9.9672      2.00000
     70      -8.2202      2.00000
     71      -8.0973      2.00000
     72      -7.9813      2.00000
     73      -7.9703      2.00000
     74      -7.4815      2.00000
     75      -7.2174      2.00000
     76      -7.2079      2.00000
     77      -7.0223      2.00000
     78      -7.0191      2.00000
     79      -6.1557      2.00000
     80      -6.1458      2.00000
     81      -6.1167      2.00000
     82      -3.4011      0.00000
     83      -2.8172      0.00000
     84      -2.8114      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2091      0.00000
     88      -2.2071      0.00000
     89      -2.0758      0.00000
     90      -1.9614      0.00000
     91      -1.9577      0.00000
     92      -1.8712      0.00000
     93      -1.8590      0.00000
     94      -1.7965      0.00000
     95      -1.7364      0.00000
     96      -1.7286      0.00000
     97      -1.6572      0.00000
     98      -1.6539      0.00000
     99      -1.5712      0.00000
    100      -1.4657      0.00000
    101      -1.3158      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.529  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.268  -1.270  -0.175   0.968 -10.162   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.268   4.653  -1.532  -2.474  -2.258   1.843  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.156   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.529  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.162   1.843   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8503: real time    0.8528
    FORLOC:  cpu time    0.1444: real time    0.1447
    FORNL :  cpu time    3.5755: real time    3.5857
    STRESS:  cpu time   11.1589: real time   11.1902
    FORCOR:  cpu time    0.9030: real time    0.9057
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.33575  7906.18283  6710.03883    48.07421   -19.38066   404.79554
  Hartree 11250.41887 11643.55971 10144.04868    73.18406   -57.65739   725.33885
  E(xc)    -741.38386  -743.56697  -741.59442    -0.17245     0.22533    -2.04116
  Local  -21224.15980-21724.37124-18969.68196  -126.40642    83.76841 -1191.01693
  n-local  -353.30475  -347.00010  -352.76696     0.53443    -0.60166     6.07228
  augment   305.53808   311.35140   306.13261     0.45333    -0.61184     5.34806
  Kinetic  2880.92601  2936.26349  2886.21081     4.34694    -5.73376    51.54973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79100    -0.74219    -0.77373     0.01408     0.00842     0.04637
  in kB      -0.14719    -0.13811    -0.14398     0.00262     0.00157     0.00863
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.648E-03 -.445E-03 -.161E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.210E+01 0.102E+01   -.168E-02 -.200E-02 -.376E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.552E-01 -.178E+01   -.414E-03 -.126E-02 0.179E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.495E-03 -.198E-03 0.368E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.269E-03 -.105E-03 -.417E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.196E-03 0.505E-03 -.218E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.366E-03 0.160E-03 0.439E-03
   -.786E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.909E+00 -.130E+02   -.157E-03 -.614E-03 -.193E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.308E-03 -.541E-03 -.969E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.298E-03 -.537E-03 0.790E-04
   0.355E+01 -.261E+03 0.257E+02   -.770E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   -.170E-03 -.845E-04 0.175E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.266E-03 -.345E-03 -.161E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.367E-03 -.200E-03 0.254E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.320E-03 0.707E-04 0.397E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.121E-03 -.418E-03 0.207E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.255E-03 -.291E-03 0.203E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.166E-03 -.241E-04 -.256E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.797E-04 0.228E-03 -.877E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.182E-03 0.131E-03 0.245E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.555E-04 -.492E-03 -.750E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.259E-03 -.394E-03 0.322E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.155E-03 -.403E-03 0.943E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.311E-04 -.114E-03 0.191E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.197E-03 -.358E-03 0.300E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.188E-03 -.192E-03 0.442E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.296E-03 -.193E-03 0.392E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.221E-05 -.141E-03 0.292E-04
 -----------------------------------------------------------------------------------------------
   0.201E+00 -.139E+01 0.292E+00   0.171E-12 0.171E-12 -.227E-12   -.197E+00 0.140E+01 -.293E+00   -.357E-02 -.825E-02 0.132E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001654     -0.001126     -0.011427
      9.43321     11.41975      9.27415         0.001881     -0.021421     -0.009548
     11.17089     10.08594     11.20853         0.001422     -0.000658     -0.005998
     10.78527      8.42036      8.15802        -0.003319     -0.004614      0.000547
      8.01872      8.65475     10.88428        -0.001146     -0.004966     -0.003063
      9.86849      6.77369     10.15149        -0.004345      0.002679      0.001322
      8.07026      8.11469      8.19945         0.000013     -0.001546      0.003256
     10.86514     11.27777      7.96453         0.000339      0.007194      0.003609
      8.00020     11.50185     10.58801         0.002511      0.006504     -0.000747
      8.16183     11.64147      7.87079         0.002287      0.000461      0.003946
      9.95015     13.20856      9.68152        -0.005933      0.004847     -0.004076
     12.55294      9.92499      9.84746        -0.000437     -0.000200      0.004828
      9.73974     10.27033     12.51300         0.006075      0.002674      0.006420
     12.06613     11.59334     11.95741        -0.000142     -0.001891      0.000265
     11.92096      8.63025     12.18368         0.001447      0.001478      0.003066
     11.54747      8.22380      7.30798         0.000943     -0.001628     -0.000747
      7.14898      8.59676     11.64736        -0.001130     -0.006891      0.002613
     10.13536      5.70649     10.51851        -0.000406     -0.003390     -0.006074
      7.27000      7.83882      7.40687        -0.006411      0.002283     -0.004355
     11.65402     11.33235      7.11781         0.001844      0.002748      0.000029
      7.09587     11.68680     11.28807         0.000561      0.001161      0.003565
      7.39607     11.81042      7.01634         0.001229      0.004108      0.000346
     10.24505     14.30657      9.91004        -0.001538      0.005737     -0.002014
     13.48117      9.83841      9.15970         0.002781     -0.002383      0.003210
      9.00598     10.38922     13.40169        -0.000973      0.003868      0.005001
     12.63335     12.48466     12.43570        -0.001366      0.001970      0.000002
     12.38988      7.76207     12.79289         0.005467      0.003001      0.006024
 -----------------------------------------------------------------------------------
    total drift:                                0.000320      0.000269      0.000161


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548815 eV

  energy  without entropy=     -215.53548815  energy(sigma->0) =     -215.53548815
 
 d Force =-0.1606894E-05[-0.977E-05, 0.656E-05]  d Energy =-0.1299079E-05-0.308E-06
 d Force = 0.1693632E+00[ 0.169E+00, 0.169E+00]  d Ewald  = 0.1693632E+00-0.896E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2343: real time    1.2381


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/ 81
  Displacement:        1/  2
  Total:               9/162
    WAVPRE:  cpu time    0.3210: real time    0.3401
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2693: real time    0.2699
     LOOP+:  cpu time   49.0064: real time   49.3375


--------------------------------------- Iteration     11(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7664: real time    0.7686
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    4.0856: real time    4.0956
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8524: real time    0.8545
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.1928: real time    6.2083

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.3135618E-04  (-0.7781910E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5711027 magnetization 

 Broyden mixing:
  rms(total) = 0.22394E-02    rms(broyden)= 0.22391E-02
  rms(prec ) = 0.23080E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13526292
  -Hartree energ DENC   =    -33038.61460439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39169213
  PAW double counting   =     16386.53419666   -16389.93971095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44067868
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545679 eV

  energy without entropy =     -215.53545679  energy(sigma->0) =     -215.53545679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7652: real time    0.7704
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7431: real time    0.7449
  RMM-DIIS:  cpu time    3.5750: real time    3.5837
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4432: real time    6.4623

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.4033440E-04  (-0.4459028E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704045 magnetization 

 Broyden mixing:
  rms(total) = 0.12760E-02    rms(broyden)= 0.12758E-02
  rms(prec ) = 0.13184E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1303
  1.1303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13526292
  -Hartree energ DENC   =    -33038.65087538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39173831
  PAW double counting   =     16386.36544699   -16389.76828326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40717223
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549712 eV

  energy without entropy =     -215.53549712  energy(sigma->0) =     -215.53549712


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7744
    SETDIJ:  cpu time    0.4693: real time    0.4705
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.4965: real time    3.5050
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3677: real time    6.3864

 eigenvalue-minimisations  :   195
 total energy-change (2. order) : 0.3861333E-05  (-0.1454811E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710225 magnetization 

 Broyden mixing:
  rms(total) = 0.87880E-03    rms(broyden)= 0.87858E-03
  rms(prec ) = 0.91578E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1162
  1.5541  0.6783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13526292
  -Hartree energ DENC   =    -33038.62133139
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39138824
  PAW double counting   =     16386.14835120   -16389.55359010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43395965
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549326 eV

  energy without entropy =     -215.53549326  energy(sigma->0) =     -215.53549326


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7682
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7410: real time    0.7428
  RMM-DIIS:  cpu time    3.3894: real time    3.3977
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8536
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2570: real time    6.2726

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.3811401E-06  (-0.2397083E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706564 magnetization 

 Broyden mixing:
  rms(total) = 0.36534E-03    rms(broyden)= 0.36483E-03
  rms(prec ) = 0.37935E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2450
  1.8033  1.3625  0.5692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13526292
  -Hartree energ DENC   =    -33038.64195903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39128737
  PAW double counting   =     16386.07619255   -16389.47978935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41487286
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549288 eV

  energy without entropy =     -215.53549288  energy(sigma->0) =     -215.53549288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7641: real time    0.7692
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    2.6516: real time    2.6580
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.5185: real time    5.5352

 eigenvalue-minimisations  :   141
 total energy-change (2. order) : 0.1744520E-06  (-0.3763802E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707700 magnetization 

 Broyden mixing:
  rms(total) = 0.16587E-03    rms(broyden)= 0.16476E-03
  rms(prec ) = 0.17139E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3377
  2.2085  1.6087  0.9856  0.5479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13526292
  -Hartree energ DENC   =    -33038.63898395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39127977
  PAW double counting   =     16385.99700977   -16389.40104597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41740075
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549271 eV

  energy without entropy =     -215.53549271  energy(sigma->0) =     -215.53549271


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7630: real time    0.7686
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7426: real time    0.7444
  RMM-DIIS:  cpu time    2.3194: real time    2.3251
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3126: real time    4.3269

 eigenvalue-minimisations  :   122
 total energy-change (2. order) : 0.1265289E-07  (-0.9594075E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707700 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13526292
  -Hartree energ DENC   =    -33038.64089298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39135075
  PAW double counting   =     16385.96674626   -16389.37082367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41552149
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549270 eV

  energy without entropy =     -215.53549270  energy(sigma->0) =     -215.53549270


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2784       2 -85.2718       3 -85.2751       4 -62.1594       5 -62.1576
       6 -62.2165       7 -62.2186       8 -62.1560       9 -62.1529      10 -62.2119
      11 -62.2159      12 -62.1569      13 -62.1574      14 -62.2089      15 -62.2172
      16 -82.9718      17 -82.9706      18 -82.9351      19 -82.9363      20 -82.9663
      21 -82.9673      22 -82.9304      23 -82.9341      24 -82.9727      25 -82.9669
      26 -82.9285      27 -82.9342
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5954     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4709      2.00000
      4     -48.3139      2.00000
      5     -48.3109      2.00000
      6     -48.2550      2.00000
      7     -48.1893      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7721      2.00000
     13     -28.7693      2.00000
     14     -28.7640      2.00000
     15     -28.7613      2.00000
     16     -28.7435      2.00000
     17     -28.7393      2.00000
     18     -28.7368      2.00000
     19     -28.7296      2.00000
     20     -28.7281      2.00000
     21     -28.7260      2.00000
     22     -15.3667      2.00000
     23     -14.8577      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2673      2.00000
     27     -14.2636      2.00000
     28     -14.2607      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8723      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2823      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1492      2.00000
     40     -12.1460      2.00000
     41     -11.9671      2.00000
     42     -11.9393      2.00000
     43     -11.9341      2.00000
     44     -11.8220      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7589      2.00000
     49     -11.7446      2.00000
     50     -11.7100      2.00000
     51     -11.6776      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5787      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3353      2.00000
     59     -11.3185      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0373      2.00000
     64     -11.0366      2.00000
     65     -10.9303      2.00000
     66     -10.9257      2.00000
     67     -10.6707      2.00000
     68      -9.9766      2.00000
     69      -9.9668      2.00000
     70      -8.2202      2.00000
     71      -8.0976      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4806      2.00000
     75      -7.2166      2.00000
     76      -7.2068      2.00000
     77      -7.0216      2.00000
     78      -7.0187      2.00000
     79      -6.1557      2.00000
     80      -6.1450      2.00000
     81      -6.1164      2.00000
     82      -3.3995      0.00000
     83      -2.8166      0.00000
     84      -2.8104      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2088      0.00000
     88      -2.2062      0.00000
     89      -2.0749      0.00000
     90      -1.9624      0.00000
     91      -1.9570      0.00000
     92      -1.8708      0.00000
     93      -1.8608      0.00000
     94      -1.7961      0.00000
     95      -1.7358      0.00000
     96      -1.7289      0.00000
     97      -1.6570      0.00000
     98      -1.6546      0.00000
     99      -1.5717      0.00000
    100      -1.4665      0.00000
    101      -1.3167      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8494: real time    0.8515
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5819: real time    3.5906
    STRESS:  cpu time   11.2017: real time   11.2290
    FORCOR:  cpu time    0.9056: real time    0.9078
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.69035  7906.00087  6710.43284    47.90750   -19.54882   404.81126
  Hartree 11250.81809 11643.37076 10144.47080    73.16390   -57.66983   725.37468
  E(xc)    -741.38218  -743.56493  -741.59271    -0.17288     0.22487    -2.04119
  Local  -21224.89986-21724.01869-18970.48450  -126.23148    83.93980 -1191.07714
  n-local  -353.30481  -347.01026  -352.76658     0.52924    -0.60647     6.07091
  augment   305.53750   311.35752   306.13223     0.45556    -0.61021     5.34999
  Kinetic  2880.90906  2936.26737  2886.19477     4.35326    -5.72973    51.55532
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79316    -0.75868    -0.77445     0.00509    -0.00039     0.04383
  in kB      -0.14759    -0.14118    -0.14411     0.00095    -0.00007     0.00816
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.842E-03 -.301E-03 -.796E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.207E+01 0.102E+01   -.991E-03 0.270E-02 -.977E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.568E-01 -.177E+01   0.215E-03 0.251E-03 0.254E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.254E-03 0.528E-04 0.284E-04
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.605E-05 0.615E-04 -.254E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.132E-03 0.268E-03 -.160E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.195E-03 0.205E-03 0.196E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.912E+00 -.130E+02   0.904E-04 0.364E-03 -.384E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.405E-03 0.418E-03 0.681E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.245E-03 0.372E-03 -.236E-03
   0.364E+01 -.261E+03 0.258E+02   -.779E+01 0.245E+03 -.290E+02   0.415E+01 0.156E+02 0.321E+01   -.257E-04 0.980E-03 -.439E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.588E-03 0.588E-04 -.637E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.695E-03 0.249E-03 0.548E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.401E-03 0.101E-02 0.323E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.385E-03 -.648E-03 0.491E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.638E-04 0.107E-03 -.986E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.130E-03 0.181E-03 -.780E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.365E-04 -.390E-04 -.420E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.824E-05 0.183E-03 -.716E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.371E-04 0.403E-03 -.198E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.975E+01 -.368E+02   -.205E-03 0.454E-03 -.697E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.700E-04 0.373E-03 -.317E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.164E-03 0.495E-03 -.140E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.224E-03 0.157E-03 -.308E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.363E-03 0.293E-03 0.169E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.847E-05 0.673E-03 -.336E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.182E-03 -.236E-03 0.221E-03
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.146E+01 0.289E+00   0.455E-12 -.284E-12 -.171E-12   -.192E+00 0.145E+01 -.286E+00   -.238E-02 0.908E-02 -.220E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001893     -0.002883     -0.011624
      9.43321     11.41875      9.27415         0.002138      0.011409     -0.009611
     11.17089     10.08594     11.20853         0.001943     -0.001533     -0.005380
     10.78527      8.42036      8.15802        -0.003590     -0.004672      0.000667
      8.01872      8.65475     10.88428        -0.000966     -0.005046     -0.003361
      9.86849      6.77369     10.15149        -0.004375      0.001774      0.001458
      8.07026      8.11469      8.19945         0.000608     -0.001469      0.003856
     10.86514     11.27777      7.96453         0.000790      0.000665      0.002803
      8.00020     11.50185     10.58801         0.001828      0.000004     -0.000407
      8.16183     11.64147      7.87079         0.003469     -0.005266      0.005347
      9.95015     13.20856      9.68152        -0.006958     -0.005873     -0.004713
     12.55294      9.92499      9.84746        -0.000797     -0.000122      0.005199
      9.73974     10.27033     12.51300         0.006548      0.002632      0.006003
     12.06613     11.59334     11.95741        -0.000705     -0.002383     -0.000282
     11.92096      8.63025     12.18368         0.001628      0.001182      0.003339
     11.54747      8.22380      7.30798         0.001032     -0.001592     -0.000836
      7.14898      8.59676     11.64736        -0.001283     -0.006845      0.002756
     10.13536      5.70649     10.51851        -0.000216     -0.003648     -0.005888
      7.27000      7.83882      7.40687        -0.006730      0.002313     -0.004676
     11.65402     11.33235      7.11781         0.001715      0.004950      0.000211
      7.09587     11.68680     11.28807         0.001216      0.003340      0.002966
      7.39607     11.81042      7.01634         0.001725      0.005717      0.000891
     10.24505     14.30657      9.91004        -0.003509      0.000483     -0.003540
     13.48117      9.83841      9.15970         0.003034     -0.002389      0.002990
      9.00598     10.38922     13.40169        -0.001279      0.003945      0.005301
     12.63335     12.48466     12.43570        -0.000914      0.002493      0.000415
     12.38988      7.76207     12.79289         0.005541      0.002816      0.006115
 -----------------------------------------------------------------------------------
    total drift:                                0.000443     -0.000647      0.000273


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549270 eV

  energy  without entropy=     -215.53549270  energy(sigma->0) =     -215.53549270
 
 d Force = 0.5006118E-05[-0.114E-04, 0.214E-04]  d Energy = 0.4548478E-05 0.458E-06
 d Force =-0.5666411E+00[-0.567E+00,-0.567E+00]  d Ewald  =-0.5666411E+00 0.102E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2334: real time    1.2364


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   5/ 81
  Displacement:        2/  2
  Total:              10/162
    WAVPRE:  cpu time    0.3364: real time    0.3398
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2703: real time    0.2709
     LOOP+:  cpu time   54.4611: real time   54.6149


--------------------------------------- Iteration     12(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7646: real time    0.7712
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    4.0031: real time    4.0129
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8517
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    6.1057: real time    6.1253

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.2653629E-04  (-0.3979125E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706738 magnetization 

 Broyden mixing:
  rms(total) = 0.15006E-02    rms(broyden)= 0.15003E-02
  rms(prec ) = 0.15532E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99881566
  -Hartree energ DENC   =    -33038.50307090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39168109
  PAW double counting   =     16385.96251556   -16389.36649195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41730115
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546617 eV

  energy without entropy =     -215.53546617  energy(sigma->0) =     -215.53546617


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7686
    SETDIJ:  cpu time    0.4694: real time    0.4705
    EDDIAG:  cpu time    0.7374: real time    0.7396
  RMM-DIIS:  cpu time    3.5798: real time    3.5901
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8477: real time    0.8501
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4362: real time    6.4581

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.2101822E-04  (-0.2333321E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708479 magnetization 

 Broyden mixing:
  rms(total) = 0.76915E-03    rms(broyden)= 0.76889E-03
  rms(prec ) = 0.79040E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1000
  1.1000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99881566
  -Hartree energ DENC   =    -33038.49374586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39163409
  PAW double counting   =     16386.00539139   -16389.41011506
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42585293
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548719 eV

  energy without entropy =     -215.53548719  energy(sigma->0) =     -215.53548719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7635: real time    0.7687
    SETDIJ:  cpu time    0.4688: real time    0.4703
    EDDIAG:  cpu time    0.7366: real time    0.7387
  RMM-DIIS:  cpu time    3.5104: real time    3.5201
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8479: real time    0.8504
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3668: real time    6.3878

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1366763E-05  (-0.7370279E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707047 magnetization 

 Broyden mixing:
  rms(total) = 0.44452E-03    rms(broyden)= 0.44411E-03
  rms(prec ) = 0.45886E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2417
  1.2417  1.2417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99881566
  -Hartree energ DENC   =    -33038.50110599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39173403
  PAW double counting   =     16386.06079864   -16389.46496000
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41915367
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548582 eV

  energy without entropy =     -215.53548582  energy(sigma->0) =     -215.53548582


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7669: real time    0.7722
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7381: real time    0.7399
  RMM-DIIS:  cpu time    3.0756: real time    3.0831
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8488: real time    0.8509
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.9378: real time    5.9557

 eigenvalue-minimisations  :   167
 total energy-change (2. order) : 0.7815834E-07  (-0.1097846E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708780 magnetization 

 Broyden mixing:
  rms(total) = 0.28956E-03    rms(broyden)= 0.28892E-03
  rms(prec ) = 0.31038E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2093
  1.5299  1.5299  0.5681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99881566
  -Hartree energ DENC   =    -33038.49258995
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39175605
  PAW double counting   =     16386.07152138   -16389.47638285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42699156
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548574 eV

  energy without entropy =     -215.53548574  energy(sigma->0) =     -215.53548574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7706
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7375: real time    0.7393
  RMM-DIIS:  cpu time    2.6586: real time    2.6651
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6491: real time    4.6635

 eigenvalue-minimisations  :   141
 total energy-change (2. order) : 0.1005901E-07  (-0.3055278E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708780 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99881566
  -Hartree energ DENC   =    -33038.49815855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177903
  PAW double counting   =     16386.09731140   -16389.50169738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42192141
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548573 eV

  energy without entropy =     -215.53548573  energy(sigma->0) =     -215.53548573


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2717       3 -85.2751       4 -62.1596       5 -62.1577
       6 -62.2168       7 -62.2188       8 -62.1569       9 -62.1520      10 -62.2129
      11 -62.2141      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2172
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9365      20 -82.9676
      21 -82.9660      22 -82.9319      23 -82.9318      24 -82.9729      25 -82.9670
      26 -82.9286      27 -82.9342
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4733      2.00000
      3     -48.4709      2.00000
      4     -48.3140      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8823      2.00000
     11     -28.8767      2.00000
     12     -28.7722      2.00000
     13     -28.7694      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7435      2.00000
     17     -28.7395      2.00000
     18     -28.7356      2.00000
     19     -28.7298      2.00000
     20     -28.7291      2.00000
     21     -28.7255      2.00000
     22     -15.3667      2.00000
     23     -14.8577      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2674      2.00000
     27     -14.2636      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9672      2.00000
     42     -11.9394      2.00000
     43     -11.9341      2.00000
     44     -11.8220      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7590      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6758      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5787      2.00000
     56     -11.3568      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3182      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9258      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4808      2.00000
     75      -7.2167      2.00000
     76      -7.2071      2.00000
     77      -7.0218      2.00000
     78      -7.0187      2.00000
     79      -6.1554      2.00000
     80      -6.1455      2.00000
     81      -6.1165      2.00000
     82      -3.3999      0.00000
     83      -2.8168      0.00000
     84      -2.8106      0.00000
     85      -2.5879      0.00000
     86      -2.2444      0.00000
     87      -2.2084      0.00000
     88      -2.2068      0.00000
     89      -2.0751      0.00000
     90      -1.9622      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8604      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7288      0.00000
     97      -1.6570      0.00000
     98      -1.6544      0.00000
     99      -1.5715      0.00000
    100      -1.4662      0.00000
    101      -1.3165      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.524
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8481: real time    0.8501
    FORLOC:  cpu time    0.1434: real time    0.1438
    FORNL :  cpu time    3.5799: real time    3.5887
    STRESS:  cpu time   11.1882: real time   11.2154
    FORCOR:  cpu time    0.9041: real time    0.9063
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0215: real time    0.0215
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.55419  7906.32260  6710.11082    47.98287   -19.37849   404.70195
  Hartree 11250.70210 11643.64426 10144.14830    73.15896   -57.54103   725.28811
  E(xc)    -741.38272  -743.56540  -741.59315    -0.17265     0.22494    -2.04122
  Local  -21224.65863-21724.59823-18969.85119  -126.29268    83.64609 -1190.88529
  n-local  -353.30653  -347.00217  -352.77024     0.53210    -0.60329     6.06864
  augment   305.53821   311.35302   306.13313     0.45395    -0.61129     5.35067
  Kinetic  2880.91774  2936.25926  2886.20195     4.34728    -5.73138    51.55781
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79694    -0.74797    -0.78168     0.00983     0.00556     0.04066
  in kB      -0.14830    -0.13919    -0.14546     0.00183     0.00104     0.00757
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.186E-03 -.971E-04 -.839E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.101E+01   -.473E-03 -.163E-02 -.205E-02
   -.467E+03 -.395E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.573E-01 -.177E+01   -.331E-04 -.102E-02 -.584E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.441E-03 0.891E-04 0.192E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.370E-03 -.209E-03 -.514E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.169E-03 0.523E-03 -.260E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.448E-03 0.267E-03 0.287E-03
   -.785E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.213E-03 -.367E-03 -.393E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.185E-03 -.493E-03 -.311E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.114E-03 -.404E-03 -.353E-03
   0.358E+01 -.261E+03 0.258E+02   -.773E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   0.137E-03 -.482E-04 -.355E-03
   -.250E+03 0.695E+01 0.559E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   0.212E-03 -.157E-03 -.440E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.214E-03 -.245E-03 0.241E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.378E-03 0.158E-03 0.235E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.144E-03 -.410E-03 0.168E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.275E-03 0.200E-03 0.448E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.194E-03 -.283E-03 -.253E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.656E-04 0.208E-03 -.107E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.245E-03 0.299E-03 0.637E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.893E-04 -.164E-03 -.383E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.622E-04 -.341E-03 -.226E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.117E-03 -.199E-03 -.265E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.136E-03 -.134E-04 -.255E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.250E-04 -.422E-04 -.313E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.848E-05 -.294E-03 0.212E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.329E-03 -.732E-04 0.204E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.174E-04 -.144E-03 0.264E-04
 -----------------------------------------------------------------------------------------------
   0.194E+00 -.141E+01 0.326E+00   0.512E-12 -.227E-12 0.341E-12   -.194E+00 0.142E+01 -.320E+00   0.400E-03 -.489E-02 -.623E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001804     -0.002151     -0.011182
      9.43321     11.41925      9.27465         0.001765     -0.004928     -0.025903
     11.17089     10.08594     11.20853         0.001868     -0.001170     -0.005067
     10.78527      8.42036      8.15802        -0.003688     -0.004640      0.000907
      8.01872      8.65475     10.88428        -0.001031     -0.005024     -0.003236
      9.86849      6.77369     10.15149        -0.004204      0.002176      0.001286
      8.07026      8.11469      8.19945         0.000476     -0.001347      0.003744
     10.86514     11.27777      7.96453         0.000898      0.003721      0.006523
      8.00020     11.50185     10.58801         0.002204      0.003562      0.002609
      8.16183     11.64147      7.87079         0.004404     -0.002977      0.008780
      9.95015     13.20856      9.68152        -0.006407     -0.000500     -0.001938
     12.55294      9.92499      9.84746        -0.000778     -0.000159      0.005197
      9.73974     10.27033     12.51300         0.006296      0.002691      0.006284
     12.06613     11.59334     11.95741        -0.000502     -0.002405     -0.000033
     11.92096      8.63025     12.18368         0.001871      0.001191      0.003278
     11.54747      8.22380      7.30798         0.001151     -0.001682     -0.000977
      7.14898      8.59676     11.64736        -0.001199     -0.006807      0.002663
     10.13536      5.70649     10.51851        -0.000352     -0.003527     -0.005927
      7.27000      7.83882      7.40687        -0.006737      0.002176     -0.004677
     11.65402     11.33235      7.11781        -0.000295      0.003983      0.000955
      7.09587     11.68680     11.28807        -0.001040      0.002487      0.003770
      7.39607     11.81042      7.01634         0.003213      0.004619      0.001890
     10.24505     14.30657      9.91004        -0.002359      0.004061     -0.003321
     13.48117      9.83841      9.15970         0.003049     -0.002419      0.003027
      9.00598     10.38922     13.40169        -0.001108      0.003924      0.005029
     12.63335     12.48466     12.43570        -0.001137      0.002330      0.000197
     12.38988      7.76207     12.79289         0.005443      0.002818      0.006123
 -----------------------------------------------------------------------------------
    total drift:                                0.000425      0.000123      0.000169


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548573 eV

  energy  without entropy=     -215.53548573  energy(sigma->0) =     -215.53548573
 
 d Force =-0.7258438E-05[-0.154E-04, 0.899E-06]  d Energy =-0.6960392E-05-0.298E-06
 d Force = 0.1364472E+00[ 0.136E+00, 0.136E+00]  d Ewald  = 0.1364473E+00-0.742E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2372: real time    1.2402


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/ 81
  Displacement:        1/  2
  Total:              11/162
    WAVPRE:  cpu time    0.3099: real time    0.4092
    FEWALD:  cpu time    0.0012: real time    0.0012
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   48.8230: real time   49.0675


--------------------------------------- Iteration     13(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7717
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    4.0061: real time    4.0158
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    6.1154: real time    6.1318

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.2871549E-04  (-0.8061006E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705888 magnetization 

 Broyden mixing:
  rms(total) = 0.19837E-02    rms(broyden)= 0.19834E-02
  rms(prec ) = 0.20610E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70505464
  -Hartree energ DENC   =    -33038.19792980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39237557
  PAW double counting   =     16386.11063809   -16389.51492731
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42905374
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545703 eV

  energy without entropy =     -215.53545703  energy(sigma->0) =     -215.53545703


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7752: real time    0.7783
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7410: real time    0.7428
  RMM-DIIS:  cpu time    3.6500: real time    3.6588
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8546: real time    0.8567
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.5284: real time    6.5455

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.4162827E-04  (-0.4598075E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709753 magnetization 

 Broyden mixing:
  rms(total) = 0.10747E-02    rms(broyden)= 0.10745E-02
  rms(prec ) = 0.11090E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0164
  1.0164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70505464
  -Hartree energ DENC   =    -33038.17759221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39235871
  PAW double counting   =     16386.17492712   -16389.58081250
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44781994
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549866 eV

  energy without entropy =     -215.53549866  energy(sigma->0) =     -215.53549866


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7670: real time    0.7723
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7396: real time    0.7419
  RMM-DIIS:  cpu time    3.6592: real time    3.6693
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8524: real time    0.8549
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.5261: real time    6.5478

 eigenvalue-minimisations  :   202
 total energy-change (2. order) : 0.2903205E-05  (-0.1476340E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706644 magnetization 

 Broyden mixing:
  rms(total) = 0.69348E-03    rms(broyden)= 0.69321E-03
  rms(prec ) = 0.71811E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1225
  1.1225  1.1225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70505464
  -Hartree energ DENC   =    -33038.19232471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39252292
  PAW double counting   =     16386.28036978   -16389.68504607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43445783
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549575 eV

  energy without entropy =     -215.53549575  energy(sigma->0) =     -215.53549575


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7653: real time    0.7708
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7405: real time    0.7426
  RMM-DIIS:  cpu time    3.3443: real time    3.3535
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8549
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.2115: real time    6.2318

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.3512141E-06  (-0.2233146E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709740 magnetization 

 Broyden mixing:
  rms(total) = 0.44578E-03    rms(broyden)= 0.44537E-03
  rms(prec ) = 0.47555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1972
  1.5225  1.5225  0.5467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70505464
  -Hartree energ DENC   =    -33038.17608743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39256343
  PAW double counting   =     16386.30503968   -16389.71098396
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44946728
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549540 eV

  energy without entropy =     -215.53549540  energy(sigma->0) =     -215.53549540


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7635: real time    0.7682
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    2.8821: real time    2.8891
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8549: real time    0.8569
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.7484: real time    5.7653

 eigenvalue-minimisations  :   158
 total energy-change (2. order) : 0.1528606E-06  (-0.6298006E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707881 magnetization 

 Broyden mixing:
  rms(total) = 0.16181E-03    rms(broyden)= 0.16067E-03
  rms(prec ) = 0.17013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2513
  2.0255  1.4549  1.0174  0.5075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70505464
  -Hartree energ DENC   =    -33038.18344152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39260100
  PAW double counting   =     16386.36535457   -16389.77056286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44288660
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549525 eV

  energy without entropy =     -215.53549525  energy(sigma->0) =     -215.53549525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7622: real time    0.7681
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7405: real time    0.7427
  RMM-DIIS:  cpu time    2.4024: real time    2.4090
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3926: real time    4.4085

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.1005901E-07  (-0.1234695E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707881 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70505464
  -Hartree energ DENC   =    -33038.18333726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39256251
  PAW double counting   =     16386.38774885   -16389.79282718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44308232
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549524 eV

  energy without entropy =     -215.53549524  energy(sigma->0) =     -215.53549524


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2717       3 -85.2756       4 -62.1598       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1552       9 -62.1536      10 -62.2105
      11 -62.2148      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2178
      16 -82.9721      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9651
      21 -82.9682      22 -82.9287      23 -82.9327      24 -82.9731      25 -82.9674
      26 -82.9290      27 -82.9347
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5954     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3144      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1895      2.00000
      8     -48.0604      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7613      2.00000
     16     -28.7438      2.00000
     17     -28.7394      2.00000
     18     -28.7362      2.00000
     19     -28.7301      2.00000
     20     -28.7270      2.00000
     21     -28.7259      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8196      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6761      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3570      2.00000
     57     -11.3538      2.00000
     58     -11.3355      2.00000
     59     -11.3179      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9258      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2076      2.00000
     77      -7.0220      2.00000
     78      -7.0191      2.00000
     79      -6.1560      2.00000
     80      -6.1452      2.00000
     81      -6.1167      2.00000
     82      -3.4007      0.00000
     83      -2.8170      0.00000
     84      -2.8112      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2093      0.00000
     88      -2.2066      0.00000
     89      -2.0756      0.00000
     90      -1.9616      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8594      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7286      0.00000
     97      -1.6572      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4659      0.00000
    101      -1.3160      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.164  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8506: real time    0.8530
    FORLOC:  cpu time    0.1437: real time    0.1441
    FORNL :  cpu time    3.5737: real time    3.5835
    STRESS:  cpu time   11.1692: real time   11.2006
    FORCOR:  cpu time    0.9032: real time    0.9055
    FORHAR:  cpu time    0.3175: real time    0.3182
    MIXING:  cpu time    0.0222: real time    0.0223
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47230  7905.86068  6710.36086    47.99860   -19.55112   404.90481
  Hartree 11250.52457 11643.27591 10144.35930    73.18736   -57.78604   725.42439
  E(xc)    -741.38336  -743.56654  -741.59404    -0.17268     0.22526    -2.04112
  Local  -21224.39454-21723.78435-18970.30678  -126.34324    84.06209 -1191.20735
  n-local  -353.30269  -347.00806  -352.76316     0.53143    -0.60509     6.07438
  augment   305.53602   311.35447   306.13037     0.45495    -0.61079     5.34730
  Kinetic  2880.91843  2936.27244  2886.20496     4.35326    -5.73167    51.54720
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79058    -0.75676    -0.76980     0.00968     0.00264     0.04962
  in kB      -0.14711    -0.14082    -0.14325     0.00180     0.00049     0.00923
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.187E-04 0.114E-02 0.298E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.104E+01   -.145E-03 -.166E-02 0.245E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.546E-01 -.178E+01   -.104E-02 -.363E-03 -.693E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.586E-03 -.242E-04 0.737E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.532E-03 0.723E-04 -.483E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.166E-03 0.731E-03 -.205E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.628E-03 0.139E-03 0.766E-03
   -.787E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.633E-03 -.251E-03 0.955E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.411E+02   -.139E+02 0.288E+01 0.106E+02   0.588E-03 -.229E-03 -.270E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.661E-03 -.426E-03 0.116E-02
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.415E+01 0.156E+02 0.321E+01   -.231E-03 -.806E-03 0.225E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.603E-04 -.155E-03 0.410E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.228E-03 0.144E-04 -.248E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.543E-04 0.165E-03 0.157E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.487E-04 -.193E-03 0.929E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.213E-03 -.281E-03 0.455E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.203E-03 0.126E-03 -.158E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.347E-04 0.271E-03 -.488E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.258E-03 -.191E-03 0.448E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.185E-03 -.287E-03 0.608E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.152E-03 -.966E-04 0.112E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.252E-03 -.313E-03 0.708E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.964E-04 -.263E-03 0.343E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.393E-05 -.235E-03 0.298E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.113E-03 0.653E-04 -.994E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.601E-04 -.163E-04 0.784E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.108E-04 -.191E-04 -.137E-04
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.142E+01 0.253E+00   0.398E-12 0.000E+00 0.568E-13   -.196E+00 0.143E+01 -.261E+00   -.417E-03 -.308E-02 0.793E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001766     -0.001926     -0.011868
      9.43321     11.41925      9.27365         0.002411     -0.004760      0.006209
     11.17089     10.08594     11.20853         0.001528     -0.001037     -0.006232
     10.78527      8.42036      8.15802        -0.003240     -0.004662      0.000366
      8.01872      8.65475     10.88428        -0.001024     -0.005007     -0.003198
      9.86849      6.77369     10.15149        -0.004502      0.002276      0.001524
      8.07026      8.11469      8.19945         0.000186     -0.001667      0.003424
     10.86514     11.27777      7.96453         0.000230      0.004109     -0.000079
      8.00020     11.50185     10.58801         0.002288      0.002894     -0.003874
      8.16183     11.64147      7.87079         0.001586     -0.001889      0.000786
      9.95015     13.20856      9.68152        -0.006579     -0.000837     -0.006916
     12.55294      9.92499      9.84746        -0.000452     -0.000195      0.004848
      9.73974     10.27033     12.51300         0.006352      0.002583      0.006131
     12.06613     11.59334     11.95741        -0.000361     -0.001942      0.000020
     11.92096      8.63025     12.18368         0.001211      0.001462      0.003145
     11.54747      8.22380      7.30798         0.000820     -0.001548     -0.000591
      7.14898      8.59676     11.64736        -0.001240     -0.006922      0.002730
     10.13536      5.70649     10.51851        -0.000285     -0.003485     -0.006040
      7.27000      7.83882      7.40687        -0.006418      0.002412     -0.004350
     11.65402     11.33235      7.11781         0.003732      0.003728     -0.000608
      7.09587     11.68680     11.28807         0.002678      0.002114      0.002811
      7.39607     11.81042      7.01634        -0.000427      0.005274     -0.000790
     10.24505     14.30657      9.91004        -0.002682      0.002340     -0.002186
     13.48117      9.83841      9.15970         0.002731     -0.002361      0.003214
      9.00598     10.38922     13.40169        -0.001170      0.003892      0.005284
     12.63335     12.48466     12.43570        -0.001146      0.002139      0.000236
     12.38988      7.76207     12.79289         0.005540      0.003016      0.006003
 -----------------------------------------------------------------------------------
    total drift:                                0.000240      0.000211     -0.000360


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549524 eV

  energy  without entropy=     -215.53549524  energy(sigma->0) =     -215.53549524
 
 d Force = 0.9847218E-05[-0.621E-05, 0.259E-04]  d Energy = 0.9505493E-05 0.342E-06
 d Force = 0.2937610E+00[ 0.294E+00, 0.294E+00]  d Ewald  = 0.2937610E+00-0.123E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2333: real time    1.2366


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   6/ 81
  Displacement:        2/  2
  Total:              12/162
    WAVPRE:  cpu time    0.3193: real time    0.3425
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   54.8316: real time   55.0194


--------------------------------------- Iteration     14(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7693
    SETDIJ:  cpu time    0.4682: real time    0.4694
     EDDAV:  cpu time    4.0826: real time    4.0926
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    6.1859: real time    6.2030

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.2597715E-04  (-0.3933800E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707057 magnetization 

 Broyden mixing:
  rms(total) = 0.14433E-02    rms(broyden)= 0.14431E-02
  rms(prec ) = 0.14915E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.09129448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39273634
  PAW double counting   =     16386.39296154   -16389.79816887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44756524
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546927 eV

  energy without entropy =     -215.53546927  energy(sigma->0) =     -215.53546927


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7688: real time    0.7748
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7358: real time    0.7380
  RMM-DIIS:  cpu time    3.6135: real time    3.6236
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8505
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4739: real time    6.4959

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.2455654E-04  (-0.2651488E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709048 magnetization 

 Broyden mixing:
  rms(total) = 0.81572E-03    rms(broyden)= 0.81547E-03
  rms(prec ) = 0.84045E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9821
  0.9821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.08190599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39269974
  PAW double counting   =     16386.41200658   -16389.81791844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45623715
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549383 eV

  energy without entropy =     -215.53549383  energy(sigma->0) =     -215.53549383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7737
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7343: real time    0.7361
  RMM-DIIS:  cpu time    3.5749: real time    3.5836
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8488: real time    0.8508
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.4342: real time    6.4530

 eigenvalue-minimisations  :   197
 total energy-change (2. order) : 0.2147281E-05  (-0.7753531E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707354 magnetization 

 Broyden mixing:
  rms(total) = 0.53267E-03    rms(broyden)= 0.53232E-03
  rms(prec ) = 0.54736E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2212
  1.2212  1.2212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.09008718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39277082
  PAW double counting   =     16386.44657055   -16389.85180970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44879760
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549168 eV

  energy without entropy =     -215.53549168  energy(sigma->0) =     -215.53549168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7734
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7428: real time    0.7449
  RMM-DIIS:  cpu time    2.9749: real time    2.9822
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8514
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8446: real time    5.8614

 eigenvalue-minimisations  :   166
 total energy-change (2. order) : 0.1075859E-06  (-0.1174600E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709418 magnetization 

 Broyden mixing:
  rms(total) = 0.30719E-03    rms(broyden)= 0.30659E-03
  rms(prec ) = 0.33555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1888
  1.6076  1.3982  0.5604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.07973846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39277652
  PAW double counting   =     16386.44683157   -16389.85287057
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45835208
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549157 eV

  energy without entropy =     -215.53549157  energy(sigma->0) =     -215.53549157


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7663: real time    0.7717
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7336: real time    0.7358
  RMM-DIIS:  cpu time    2.7696: real time    2.7775
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.7573: real time    4.7740

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.4656249E-07  (-0.3773743E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709418 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.08640070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39279522
  PAW double counting   =     16386.46949245   -16389.87492891
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45231102
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549153 eV

  energy without entropy =     -215.53549153  energy(sigma->0) =     -215.53549153


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2722       3 -85.2753       4 -62.1600       5 -62.1582
       6 -62.2172       7 -62.2193       8 -62.1563       9 -62.1530      10 -62.2120
      11 -62.2147      12 -62.1562      13 -62.1586      14 -62.2084      15 -62.2169
      16 -82.9722      17 -82.9711      18 -82.9357      19 -82.9369      20 -82.9665
      21 -82.9673      22 -82.9305      23 -82.9324      24 -82.9717      25 -82.9684
      26 -82.9279      27 -82.9337
 
 
 
 E-fermi :  -6.0209     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2558      2.00000
      7     -48.1896      2.00000
      8     -48.0605      2.00000
      9     -48.0512      2.00000
     10     -28.8823      2.00000
     11     -28.8771      2.00000
     12     -28.7723      2.00000
     13     -28.7693      2.00000
     14     -28.7645      2.00000
     15     -28.7615      2.00000
     16     -28.7436      2.00000
     17     -28.7396      2.00000
     18     -28.7358      2.00000
     19     -28.7298      2.00000
     20     -28.7283      2.00000
     21     -28.7252      2.00000
     22     -15.3669      2.00000
     23     -14.8579      2.00000
     24     -14.8547      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2088      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8697      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1524      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9675      2.00000
     42     -11.9396      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7694      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7446      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6762      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3538      2.00000
     58     -11.3354      2.00000
     59     -11.3182      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9305      2.00000
     66     -10.9260      2.00000
     67     -10.6711      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2202      2.00000
     71      -8.0973      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4815      2.00000
     75      -7.2174      2.00000
     76      -7.2077      2.00000
     77      -7.0222      2.00000
     78      -7.0191      2.00000
     79      -6.1560      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4009      0.00000
     83      -2.8174      0.00000
     84      -2.8111      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2094      0.00000
     88      -2.2068      0.00000
     89      -2.0757      0.00000
     90      -1.9620      0.00000
     91      -1.9571      0.00000
     92      -1.8703      0.00000
     93      -1.8600      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7287      0.00000
     97      -1.6572      0.00000
     98      -1.6542      0.00000
     99      -1.5712      0.00000
    100      -1.4657      0.00000
    101      -1.3159      0.00000
    102      -1.1884      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8491: real time    0.8515
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5774: real time    3.5872
    STRESS:  cpu time   11.1794: real time   11.2106
    FORCOR:  cpu time    0.9027: real time    0.9053
    FORHAR:  cpu time    0.3179: real time    0.3187
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.52432  7906.06119  6710.02076    48.01511   -19.47270   404.82337
  Hartree 11250.69483 11643.34451 10144.03783    73.18893   -57.66602   725.41435
  E(xc)    -741.38399  -743.56644  -741.59428    -0.17265     0.22509    -2.04133
  Local  -21224.62496-21724.03859-18969.64888  -126.35639    83.86390 -1191.12021
  n-local  -353.30415  -347.00105  -352.76745     0.53239    -0.60435     6.07205
  augment   305.53789   311.35216   306.13191     0.45409    -0.61090     5.34801
  Kinetic  2880.92658  2936.26554  2886.20597     4.34900    -5.73161    51.54961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79079    -0.74398    -0.77546     0.01047     0.00342     0.04586
  in kB      -0.14715    -0.13844    -0.14430     0.00195     0.00064     0.00853
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.873E+00 0.216E+01 0.689E+00   -.365E-04 0.112E-03 0.516E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   -.222E-05 -.285E-03 -.814E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.168E+01 -.559E-01 -.177E+01   -.153E-02 -.253E-03 -.437E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.210E-03 0.752E-04 -.136E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.135E-04 -.115E-04 -.157E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.165E-03 0.630E-04 -.826E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.402E-04 0.681E-04 -.118E-03
   -.786E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.141E-03 0.507E-04 -.461E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.346E-03 -.396E-04 0.731E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.150E-03 0.128E-03 -.502E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   -.565E-04 0.375E-03 -.306E-03
   -.250E+03 0.695E+01 0.566E+01   0.235E+03 -.562E+01 0.480E+01   0.143E+02 -.133E+01 -.105E+02   -.807E-03 0.518E-04 0.403E-04
   0.159E+02 -.268E+02 -.251E+03   -.475E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.205E-03 -.148E-03 -.535E-03
   -.164E+03 -.132E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.754E-03 -.443E-03 -.363E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.772E-03 0.422E-03 -.438E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.367E-03 0.118E-03 -.238E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.524E-04 -.325E-04 -.885E-05
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.248E-03 0.104E-04 -.143E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.153E-04 0.177E-03 -.998E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.322E-03 0.108E-03 -.400E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.463E-04 -.107E-03 -.756E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.166E-04 0.608E-04 -.247E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.200E-03 0.101E-03 -.289E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.591E-03 0.916E-04 -.267E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.159E-03 -.925E-04 0.161E-04
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.404E-03 -.417E-04 -.121E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.475E-03 0.587E-04 -.148E-03
 -----------------------------------------------------------------------------------------------
   0.230E+00 -.142E+01 0.291E+00   0.568E-13 0.853E-12 -.455E-12   -.222E+00 0.142E+01 -.285E+00   -.747E-02 0.617E-03 -.606E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001223     -0.001715     -0.011373
      9.43321     11.41925      9.27415         0.002596     -0.005177     -0.009728
     11.17139     10.08594     11.20853        -0.014520     -0.001174     -0.005995
     10.78527      8.42036      8.15802        -0.003160     -0.004670      0.000363
      8.01872      8.65475     10.88428        -0.001055     -0.004953     -0.003199
      9.86849      6.77369     10.15149        -0.004235      0.001850      0.001530
      8.07026      8.11469      8.19945         0.000298     -0.001361      0.003810
     10.86514     11.27777      7.96453         0.000968      0.003907      0.002912
      8.00020     11.50185     10.58801         0.002278      0.003207     -0.000620
      8.16183     11.64147      7.87079         0.002827     -0.002478      0.004886
      9.95015     13.20856      9.68152        -0.006312     -0.000150     -0.004301
     12.55294      9.92499      9.84746         0.002493     -0.000109      0.005521
      9.73974     10.27033     12.51300         0.009553      0.002635      0.005693
     12.06613     11.59334     11.95741         0.002913     -0.001190      0.000819
     11.92096      8.63025     12.18368         0.004621      0.000552      0.004024
     11.54747      8.22380      7.30798         0.000823     -0.001577     -0.000553
      7.14898      8.59676     11.64736        -0.001280     -0.006889      0.002692
     10.13536      5.70649     10.51851        -0.000366     -0.003291     -0.006055
      7.27000      7.83882      7.40687        -0.006418      0.002266     -0.004450
     11.65402     11.33235      7.11781         0.001542      0.003779      0.000461
      7.09587     11.68680     11.28807         0.000681      0.002329      0.003372
      7.39607     11.81042      7.01634         0.001635      0.004903      0.000752
     10.24505     14.30657      9.91004        -0.002592      0.002890     -0.002771
     13.48117      9.83841      9.15970         0.004008     -0.002640      0.001137
      9.00598     10.38922     13.40169        -0.000432      0.003663      0.003412
     12.63335     12.48466     12.43570        -0.001029      0.003685      0.000861
     12.38988      7.76207     12.79289         0.005387      0.001709      0.006800
 -----------------------------------------------------------------------------------
    total drift:                                0.000384     -0.000013      0.000137


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549153 eV

  energy  without entropy=     -215.53549153  energy(sigma->0) =     -215.53549153
 
 d Force =-0.4127970E-05[-0.121E-04, 0.387E-05]  d Energy =-0.3711979E-05-0.416E-06
 d Force = 0.8757872E-01[ 0.876E-01, 0.876E-01]  d Ewald  = 0.8757872E-01 0.477E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2351: real time    1.2389


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   7/ 81
  Displacement:        1/  2
  Total:              13/162
    WAVPRE:  cpu time    0.3325: real time    0.3381
    FEWALD:  cpu time    0.0013: real time    0.0013
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   49.0323: real time   49.1864


--------------------------------------- Iteration     15(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7675: real time    0.7708
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.9313: real time    3.9409
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8495: real time    0.8515
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.0370: real time    6.0531

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.4087330E-04  (-0.7821169E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710784 magnetization 

 Broyden mixing:
  rms(total) = 0.20034E-02    rms(broyden)= 0.20032E-02
  rms(prec ) = 0.20785E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.56629252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177611
  PAW double counting   =     16386.47684838   -16389.88223281
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44034841
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545070 eV

  energy without entropy =     -215.53545070  energy(sigma->0) =     -215.53545070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7645: real time    0.7700
    SETDIJ:  cpu time    0.4677: real time    0.4693
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    3.7082: real time    3.7191
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8519
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.5710: real time    6.5933

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.4298367E-04  (-0.4693124E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704518 magnetization 

 Broyden mixing:
  rms(total) = 0.11054E-02    rms(broyden)= 0.11052E-02
  rms(prec ) = 0.11486E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0098
  1.0098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.59762702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39187750
  PAW double counting   =     16386.34733832   -16389.75033080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41155024
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549369 eV

  energy without entropy =     -215.53549369  energy(sigma->0) =     -215.53549369


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7662: real time    0.7707
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7397: real time    0.7415
  RMM-DIIS:  cpu time    3.6035: real time    3.6123
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4676: real time    6.4860

 eigenvalue-minimisations  :   195
 total energy-change (2. order) : 0.3692316E-05  (-0.1592706E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709587 magnetization 

 Broyden mixing:
  rms(total) = 0.82779E-03    rms(broyden)= 0.82756E-03
  rms(prec ) = 0.85977E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9966
  1.2555  0.7377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.57325099
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39158296
  PAW double counting   =     16386.18339580   -16389.58836173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43365458
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548999 eV

  energy without entropy =     -215.53548999  energy(sigma->0) =     -215.53548999


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7612: real time    0.7668
    SETDIJ:  cpu time    0.4686: real time    0.4700
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    3.2367: real time    3.2461
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8513
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0940: real time    6.1146

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.2117158E-06  (-0.2045972E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706511 magnetization 

 Broyden mixing:
  rms(total) = 0.42268E-03    rms(broyden)= 0.42224E-03
  rms(prec ) = 0.44077E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1961
  1.5217  1.5217  0.5450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.58979471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39149711
  PAW double counting   =     16386.13729036   -16389.54097282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41830828
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548978 eV

  energy without entropy =     -215.53548978  energy(sigma->0) =     -215.53548978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7601: real time    0.7654
    SETDIJ:  cpu time    0.4686: real time    0.4701
    EDDIAG:  cpu time    0.7416: real time    0.7434
  RMM-DIIS:  cpu time    2.8110: real time    2.8190
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8484: real time    0.8508
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.6705: real time    5.6895

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.1763583E-06  (-0.5787141E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707575 magnetization 

 Broyden mixing:
  rms(total) = 0.19590E-03    rms(broyden)= 0.19497E-03
  rms(prec ) = 0.20605E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2266
  2.1888  1.3246  0.8833  0.5098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.58716388
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39144288
  PAW double counting   =     16386.05888157   -16389.46300796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42044077
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548960 eV

  energy without entropy =     -215.53548960  energy(sigma->0) =     -215.53548960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7600: real time    0.7658
    SETDIJ:  cpu time    0.4692: real time    0.4703
    EDDIAG:  cpu time    0.7418: real time    0.7440
  RMM-DIIS:  cpu time    2.6163: real time    2.6238
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.6059: real time    4.6226

 eigenvalue-minimisations  :   131
 total energy-change (2. order) : 0.4406320E-07  (-0.1570698E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707575 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.58689537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39147241
  PAW double counting   =     16386.02772008   -16389.43202624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42055900
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548956 eV

  energy without entropy =     -215.53548956  energy(sigma->0) =     -215.53548956


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2752       4 -62.1595       5 -62.1577
       6 -62.2167       7 -62.2186       8 -62.1558       9 -62.1526      10 -62.2114
      11 -62.2142      12 -62.1581      13 -62.1568      14 -62.2099      15 -62.2181
      16 -82.9719      17 -82.9706      18 -82.9352      19 -82.9364      20 -82.9661
      21 -82.9668      22 -82.9299      23 -82.9320      24 -82.9743      25 -82.9660
      26 -82.9298      27 -82.9353
 
 
 
 E-fermi :  -6.0220     XC(G=0):  -0.5950     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4734      2.00000
      3     -48.4709      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1894      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8823      2.00000
     11     -28.8766      2.00000
     12     -28.7726      2.00000
     13     -28.7691      2.00000
     14     -28.7640      2.00000
     15     -28.7611      2.00000
     16     -28.7438      2.00000
     17     -28.7393      2.00000
     18     -28.7360      2.00000
     19     -28.7302      2.00000
     20     -28.7278      2.00000
     21     -28.7262      2.00000
     22     -15.3667      2.00000
     23     -14.8575      2.00000
     24     -14.8548      2.00000
     25     -14.3886      2.00000
     26     -14.2676      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8694      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1492      2.00000
     40     -12.1460      2.00000
     41     -11.9672      2.00000
     42     -11.9395      2.00000
     43     -11.9339      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7690      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7447      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6758      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3540      2.00000
     58     -11.3356      2.00000
     59     -11.3179      2.00000
     60     -11.2416      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0375      2.00000
     64     -11.0363      2.00000
     65     -10.9304      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2202      2.00000
     71      -8.0977      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4807      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.3997      0.00000
     83      -2.8164      0.00000
     84      -2.8108      0.00000
     85      -2.5880      0.00000
     86      -2.2446      0.00000
     87      -2.2084      0.00000
     88      -2.2067      0.00000
     89      -2.0750      0.00000
     90      -1.9618      0.00000
     91      -1.9576      0.00000
     92      -1.8717      0.00000
     93      -1.8598      0.00000
     94      -1.7962      0.00000
     95      -1.7361      0.00000
     96      -1.7287      0.00000
     97      -1.6570      0.00000
     98      -1.6543      0.00000
     99      -1.5717      0.00000
    100      -1.4665      0.00000
    101      -1.3166      0.00000
    102      -1.1896      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.204   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.395   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8477: real time    0.8502
    FORLOC:  cpu time    0.1446: real time    0.1449
    FORNL :  cpu time    3.5743: real time    3.5842
    STRESS:  cpu time   11.1700: real time   11.2009
    FORCOR:  cpu time    0.9030: real time    0.9055
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50170  7906.12227  6710.45124    47.96643   -19.45684   404.78323
  Hartree 11250.54142 11643.59256 10144.47765    73.15780   -57.65968   725.29759
  E(xc)    -741.38200  -743.56541  -741.59281    -0.17269     0.22511    -2.04101
  Local  -21224.43316-21724.35801-18970.51295  -126.28001    83.84276 -1190.97188
  n-local  -353.30512  -347.00936  -352.76610     0.53113    -0.60389     6.07107
  augment   305.53799   311.35693   306.13319     0.45478    -0.61117     5.35003
  Kinetic  2880.90851  2936.26524  2886.20002     4.35138    -5.73185    51.55571
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79196    -0.75709    -0.77107     0.00882     0.00444     0.04474
  in kB      -0.14737    -0.14088    -0.14348     0.00164     0.00083     0.00833
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.686E+00   0.981E-03 -.130E-02 0.574E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.963E-03 0.117E-02 0.263E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.165E+01 -.561E-01 -.178E+01   0.426E-02 -.899E-04 0.112E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.861E-03 -.111E-03 -.346E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.362E-03 -.105E-03 0.543E-03
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.415E-03 -.616E-03 0.335E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.489E-03 -.311E-03 -.512E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.100E-02 0.212E-04 -.475E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.527E-03 0.174E-03 0.596E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.583E-03 0.280E-03 -.727E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.481E-03 0.832E-03 0.253E-03
   -.250E+03 0.693E+01 0.550E+01   0.235E+03 -.560E+01 0.496E+01   0.143E+02 -.133E+01 -.105E+02   0.420E-03 0.213E-04 0.352E-03
   0.160E+02 -.268E+02 -.251E+03   -.482E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.549E-03 -.263E-04 0.115E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.364E-03 -.248E-03 -.122E-04
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.361E-03 0.249E-03 -.623E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.657E-03 0.376E-04 0.297E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.191E-03 -.124E-03 0.219E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.364E-03 -.169E-03 0.227E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.248E-03 -.174E-03 -.254E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.700E-03 -.277E-04 -.113E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.267E-03 0.133E-03 0.205E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.273E-03 0.185E-03 -.365E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.407E-03 0.256E-03 0.180E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.268E+03   -.488E+02 0.453E+01 0.361E+02   0.464E-03 0.335E-04 0.297E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.360E-03 -.169E-04 0.125E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.403E-03 -.169E-03 -.758E-06
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.391E-03 0.172E-03 -.295E-04
 -----------------------------------------------------------------------------------------------
   0.158E+00 -.142E+01 0.292E+00   0.171E-12 -.568E-13 -.568E-13   -.169E+00 0.142E+01 -.294E+00   0.115E-01 0.767E-04 0.265E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002348     -0.002241     -0.011705
      9.43321     11.41925      9.27415         0.001585     -0.004630     -0.009857
     11.17039     10.08594     11.20853         0.017565     -0.001037     -0.005382
     10.78527      8.42036      8.15802        -0.003646     -0.004634      0.000839
      8.01872      8.65475     10.88428        -0.001025     -0.005058     -0.003160
      9.86849      6.77369     10.15149        -0.004358      0.002445      0.001380
      8.07026      8.11469      8.19945         0.000201     -0.001661      0.003155
     10.86514     11.27777      7.96453         0.000368      0.003962      0.003385
      8.00020     11.50185     10.58801         0.002198      0.003312     -0.000578
      8.16183     11.64147      7.87079         0.002856     -0.002328      0.004324
      9.95015     13.20856      9.68152        -0.006490     -0.000776     -0.004401
     12.55294      9.92499      9.84746        -0.003725     -0.000218      0.004552
      9.73974     10.27033     12.51300         0.003158      0.002658      0.006700
     12.06613     11.59334     11.95741        -0.003814     -0.003392     -0.000869
     11.92096      8.63025     12.18368        -0.001574      0.002394      0.002305
     11.54747      8.22380      7.30798         0.001155     -0.001681     -0.000999
      7.14898      8.59676     11.64736        -0.001146     -0.006828      0.002713
     10.13536      5.70649     10.51851        -0.000254     -0.003732     -0.005926
      7.27000      7.83882      7.40687        -0.006682      0.002297     -0.004541
     11.65402     11.33235      7.11781         0.001900      0.003848     -0.000030
      7.09587     11.68680     11.28807         0.000902      0.002231      0.003317
      7.39607     11.81042      7.01634         0.001298      0.004910      0.000525
     10.24505     14.30657      9.91004        -0.002468      0.003289     -0.002734
     13.48117      9.83841      9.15970         0.001788     -0.002155      0.005148
      9.00598     10.38922     13.40169        -0.001841      0.004164      0.006921
     12.63335     12.48466     12.43570        -0.001238      0.000828     -0.000432
     12.38988      7.76207     12.79289         0.005634      0.004034      0.005351
 -----------------------------------------------------------------------------------
    total drift:                               -0.000353      0.000054     -0.000116


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548956 eV

  energy  without entropy=     -215.53548956  energy(sigma->0) =     -215.53548956
 
 d Force =-0.1522117E-05[-0.176E-04, 0.145E-04]  d Energy =-0.1967514E-05 0.445E-06
 d Force =-0.4689371E+00[-0.469E+00,-0.469E+00]  d Ewald  =-0.4689371E+00-0.210E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2311: real time    1.2349


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   7/ 81
  Displacement:        2/  2
  Total:              14/162
    WAVPRE:  cpu time    0.3375: real time    0.3398
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2701: real time    0.2708
     LOOP+:  cpu time   54.7698: real time   54.9418


--------------------------------------- Iteration     16(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7624: real time    0.7665
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.9224: real time    3.9320
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    6.0239: real time    6.0409

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.1871463E-04  (-0.3806311E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705991 magnetization 

 Broyden mixing:
  rms(total) = 0.15322E-02    rms(broyden)= 0.15320E-02
  rms(prec ) = 0.15854E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.32949371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39201659
  PAW double counting   =     16386.02053910   -16389.42472324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42429571
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547089 eV

  energy without entropy =     -215.53547089  energy(sigma->0) =     -215.53547089


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7731
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7423: real time    0.7445
  RMM-DIIS:  cpu time    3.5838: real time    3.5941
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8516
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4506: real time    6.4726

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2089961E-04  (-0.2315048E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709567 magnetization 

 Broyden mixing:
  rms(total) = 0.80177E-03    rms(broyden)= 0.80152E-03
  rms(prec ) = 0.82790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0967
  1.0967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.31175296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39195592
  PAW double counting   =     16386.08432234   -16389.48986221
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44064096
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549179 eV

  energy without entropy =     -215.53549179  energy(sigma->0) =     -215.53549179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7708
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7419: real time    0.7437
  RMM-DIIS:  cpu time    3.6087: real time    3.6175
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8511: real time    0.8531
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4742: real time    6.4932

 eigenvalue-minimisations  :   195
 total energy-change (2. order) : 0.1507316E-05  (-0.7324721E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706442 magnetization 

 Broyden mixing:
  rms(total) = 0.53303E-03    rms(broyden)= 0.53268E-03
  rms(prec ) = 0.55580E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0580
  0.8332  1.2829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.32718039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39213768
  PAW double counting   =     16386.18112216   -16389.58542207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42663374
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549028 eV

  energy without entropy =     -215.53549028  energy(sigma->0) =     -215.53549028


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7662: real time    0.7717
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7425: real time    0.7447
  RMM-DIIS:  cpu time    2.9887: real time    2.9971
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8517
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8554: real time    5.8752

 eigenvalue-minimisations  :   163
 total energy-change (2. order) : 0.2397283E-06  (-0.1095065E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708804 magnetization 

 Broyden mixing:
  rms(total) = 0.29758E-03    rms(broyden)= 0.29696E-03
  rms(prec ) = 0.31350E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1845
  1.5059  1.5059  0.5415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.31514457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39217627
  PAW double counting   =     16386.19898488   -16389.60423827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43775444
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549004 eV

  energy without entropy =     -215.53549004  energy(sigma->0) =     -215.53549004


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7718
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7421: real time    0.7439
  RMM-DIIS:  cpu time    2.6919: real time    2.6984
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6893: real time    4.7025

 eigenvalue-minimisations  :   139
 total energy-change (2. order) : 0.3123569E-07  (-0.2509429E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708804 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.31893730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39220596
  PAW double counting   =     16386.23903170   -16389.64387867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43439780
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549001 eV

  energy without entropy =     -215.53549001  energy(sigma->0) =     -215.53549001


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2752       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2191       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2144      12 -62.1573      13 -62.1576      14 -62.2079      15 -62.2188
      16 -82.9721      17 -82.9708      18 -82.9355      19 -82.9367      20 -82.9663
      21 -82.9670      22 -82.9301      23 -82.9321      24 -82.9732      25 -82.9670
      26 -82.9271      27 -82.9362
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5950     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0508      2.00000
     10     -28.8823      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7443      2.00000
     17     -28.7396      2.00000
     18     -28.7355      2.00000
     19     -28.7306      2.00000
     20     -28.7280      2.00000
     21     -28.7247      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2637      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2172      2.00000
     76      -7.2072      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1456      2.00000
     81      -6.1164      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8110      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2087      0.00000
     88      -2.2069      0.00000
     89      -2.0754      0.00000
     90      -1.9618      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8598      0.00000
     94      -1.7963      0.00000
     95      -1.7363      0.00000
     96      -1.7284      0.00000
     97      -1.6571      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8481: real time    0.8502
    FORLOC:  cpu time    0.1441: real time    0.1445
    FORNL :  cpu time    3.5788: real time    3.5875
    STRESS:  cpu time   11.1856: real time   11.2128
    FORCOR:  cpu time    0.9042: real time    0.9064
    FORHAR:  cpu time    0.3168: real time    0.3175
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.51762  7906.09863  6710.20464    48.19473   -19.24822   404.79555
  Hartree 11250.61169 11643.46936 10144.23443    73.32879   -57.49851   725.35322
  E(xc)    -741.38304  -743.56600  -741.59366    -0.17260     0.22517    -2.04118
  Local  -21224.52684-21724.20594-18970.02910  -126.66623    83.48436 -1191.03568
  n-local  -353.30440  -347.00500  -352.76743     0.53643    -0.59921     6.07125
  augment   305.53738   311.35408   306.13264     0.45226    -0.61328     5.34901
  Kinetic  2880.91665  2936.26516  2886.20429     4.34366    -5.73849    51.55258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79225    -0.75102    -0.77549     0.01704     0.01182     0.04475
  in kB      -0.14742    -0.13975    -0.14431     0.00317     0.00220     0.00833
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.873E+00 0.216E+01 0.689E+00   0.303E-03 -.881E-03 0.847E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   -.311E-03 -.181E-03 0.145E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.739E-01 -.178E+01   -.656E-03 -.174E-02 0.489E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.140E-04 -.184E-03 -.788E-05
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.352E-04 -.106E-03 0.178E-03
   0.100E+02 0.261E+03 -.122E+02   -.137E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.401E-04 -.319E-05 0.130E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.879E-04 -.148E-03 -.612E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.296E-03 -.106E-03 -.534E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.508E-03 -.877E-04 0.446E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.518E-03 0.105E-03 -.561E-03
   0.360E+01 -.261E+03 0.258E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.775E-04 0.615E-03 -.408E-04
   -.250E+03 0.700E+01 0.557E+01   0.235E+03 -.566E+01 0.489E+01   0.143E+02 -.134E+01 -.105E+02   -.597E-03 -.521E-03 0.144E-03
   0.160E+02 -.268E+02 -.251E+03   -.480E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.153E-03 -.604E-03 -.439E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.548E-03 -.573E-03 -.142E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.737E-03 0.116E-03 -.432E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.188E-03 -.151E-03 -.964E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.186E-03 -.459E-04 0.210E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.281E-04 0.178E-03 0.104E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.228E-04 -.609E-04 -.137E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.590E-04 -.672E-04 -.353E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.136E-03 -.157E-03 0.139E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.173E-03 0.734E-05 -.193E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.306E-03 0.279E-03 -.258E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.302E-03 -.368E-03 -.920E-04
   0.260E+03 -.759E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.822E-04 -.391E-03 -.125E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.263E-03 -.165E-03 -.195E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.379E-03 -.953E-04 -.156E-03
 -----------------------------------------------------------------------------------------------
   0.199E+00 -.138E+01 0.291E+00   0.227E-12 0.568E-13 -.398E-12   -.194E+00 0.139E+01 -.290E+00   -.492E-02 -.534E-02 -.797E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001699     -0.001526     -0.011477
      9.43321     11.41925      9.27415         0.002034     -0.004463     -0.009750
     11.17089     10.08644     11.20853         0.001510     -0.017506     -0.005467
     10.78527      8.42036      8.15802        -0.003514     -0.004601      0.000679
      8.01872      8.65475     10.88428        -0.001014     -0.004973     -0.003239
      9.86849      6.77369     10.15149        -0.004216      0.002231      0.001542
      8.07026      8.11469      8.19945         0.000382     -0.001346      0.003598
     10.86514     11.27777      7.96453         0.000664      0.003973      0.003108
      8.00020     11.50185     10.58801         0.002091      0.003307     -0.000511
      8.16183     11.64147      7.87079         0.002769     -0.002304      0.004520
      9.95015     13.20856      9.68152        -0.006503     -0.000363     -0.004463
     12.55294      9.92499      9.84746        -0.000725      0.003300      0.005068
      9.73974     10.27033     12.51300         0.006359      0.006099      0.006264
     12.06613     11.59334     11.95741         0.000502      0.001526      0.000789
     11.92096      8.63025     12.18368         0.000560      0.005313      0.001949
     11.54747      8.22380      7.30798         0.001081     -0.001642     -0.000863
      7.14898      8.59676     11.64736        -0.001274     -0.006873      0.002733
     10.13536      5.70649     10.51851        -0.000342     -0.003703     -0.006001
      7.27000      7.83882      7.40687        -0.006522      0.002253     -0.004447
     11.65402     11.33235      7.11781         0.001705      0.003811      0.000227
      7.09587     11.68680     11.28807         0.000907      0.002243      0.003213
      7.39607     11.81042      7.01634         0.001389      0.004887      0.000552
     10.24505     14.30657      9.91004        -0.002522      0.002867     -0.002737
     13.48117      9.83841      9.15970         0.002842     -0.003515      0.003283
      9.00598     10.38922     13.40169        -0.001294      0.002788      0.005297
     12.63335     12.48466     12.43570         0.000429      0.003941      0.001518
     12.38988      7.76207     12.79289         0.004402      0.004279      0.004616
 -----------------------------------------------------------------------------------
    total drift:                                0.000450      0.000224      0.000208


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549001 eV

  energy  without entropy=     -215.53549001  energy(sigma->0) =     -215.53549001
 
 d Force = 0.1327039E-06[-0.800E-05, 0.826E-05]  d Energy = 0.4507638E-06-0.318E-06
 d Force = 0.2543125E+00[ 0.254E+00, 0.254E+00]  d Ewald  = 0.2543125E+00-0.961E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2372: real time    1.2402


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   8/ 81
  Displacement:        1/  2
  Total:              15/162
    WAVPRE:  cpu time    0.2901: real time    1.1361
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   48.7976: real time   49.7847


--------------------------------------- Iteration     17(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7721
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    4.1015: real time    4.1115
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8502
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.2046: real time    6.2232

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.3511391E-04  (-0.7491613E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707498 magnetization 

 Broyden mixing:
  rms(total) = 0.21918E-02    rms(broyden)= 0.21916E-02
  rms(prec ) = 0.22685E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35932660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39216247
  PAW double counting   =     16386.25874991   -16389.66345494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43372103
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545493 eV

  energy without entropy =     -215.53545493  energy(sigma->0) =     -215.53545493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7718: real time    0.7772
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7415: real time    0.7437
  RMM-DIIS:  cpu time    3.6043: real time    3.6143
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8485: real time    0.8510
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4741: real time    6.4954

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.3953838E-04  (-0.4452498E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708002 magnetization 

 Broyden mixing:
  rms(total) = 0.11060E-02    rms(broyden)= 0.11058E-02
  rms(prec ) = 0.11340E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2137
  1.2137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35728535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39209764
  PAW double counting   =     16386.25324790   -16389.65812935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43556057
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549447 eV

  energy without entropy =     -215.53549447  energy(sigma->0) =     -215.53549447


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7666: real time    0.7716
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7398: real time    0.7420
  RMM-DIIS:  cpu time    3.4907: real time    3.5000
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8484: real time    0.8509
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3538: real time    6.3745

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.3157715E-05  (-0.1328774E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707630 magnetization 

 Broyden mixing:
  rms(total) = 0.55273E-03    rms(broyden)= 0.55239E-03
  rms(prec ) = 0.57332E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2744
  1.2744  1.2744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35972512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214215
  PAW double counting   =     16386.25261047   -16389.65735600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43329807
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549131 eV

  energy without entropy =     -215.53549131  energy(sigma->0) =     -215.53549131


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7699
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7409: real time    0.7427
  RMM-DIIS:  cpu time    3.1853: real time    3.1931
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8508
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0489: real time    6.0661

 eigenvalue-minimisations  :   173
 total energy-change (2. order) : 0.1473600E-06  (-0.2026285E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707943 magnetization 

 Broyden mixing:
  rms(total) = 0.39317E-03    rms(broyden)= 0.39270E-03
  rms(prec ) = 0.42189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2047
  1.5297  1.5297  0.5548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35806984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39212240
  PAW double counting   =     16386.24566821   -16389.65055118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43479601
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549116 eV

  energy without entropy =     -215.53549116  energy(sigma->0) =     -215.53549116


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7641: real time    0.7698
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7410: real time    0.7431
  RMM-DIIS:  cpu time    2.8683: real time    2.8765
    ORTHCH:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8482: real time    0.8506
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.7304: real time    5.7501

 eigenvalue-minimisations  :   153
 total energy-change (2. order) : 0.1828776E-06  (-0.5451744E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707906 magnetization 

 Broyden mixing:
  rms(total) = 0.17594E-03    rms(broyden)= 0.17489E-03
  rms(prec ) = 0.18127E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3176
  1.8892  1.8892  0.9967  0.4952

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35864149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39212296
  PAW double counting   =     16386.24492982   -16389.64977192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43426562
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549098 eV

  energy without entropy =     -215.53549098  energy(sigma->0) =     -215.53549098


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7639: real time    0.7694
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    2.3155: real time    2.3212
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3079: real time    4.3220

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.3601963E-07  (-0.6851657E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707906 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.36002439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39213833
  PAW double counting   =     16386.24540153   -16389.65014913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43299255
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549094 eV

  energy without entropy =     -215.53549094  energy(sigma->0) =     -215.53549094


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2717       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2188       8 -62.1561       9 -62.1528      10 -62.2118
      11 -62.2144      12 -62.1571      13 -62.1578      14 -62.2105      15 -62.2162
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9365      20 -82.9663
      21 -82.9671      22 -82.9303      23 -82.9323      24 -82.9729      25 -82.9673
      26 -82.9305      27 -82.9329
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3142      2.00000
      5     -48.3113      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0601      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7643      2.00000
     15     -28.7613      2.00000
     16     -28.7432      2.00000
     17     -28.7393      2.00000
     18     -28.7363      2.00000
     19     -28.7293      2.00000
     20     -28.7281      2.00000
     21     -28.7266      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2606      2.00000
     29     -14.2085      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6761      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3570      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9701      2.00000
     74      -7.4810      2.00000
     75      -7.2167      2.00000
     76      -7.2075      2.00000
     77      -7.0218      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1451      2.00000
     81      -6.1168      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8108      0.00000
     85      -2.5879      0.00000
     86      -2.2444      0.00000
     87      -2.2091      0.00000
     88      -2.2064      0.00000
     89      -2.0753      0.00000
     90      -1.9620      0.00000
     91      -1.9574      0.00000
     92      -1.8709      0.00000
     93      -1.8600      0.00000
     94      -1.7964      0.00000
     95      -1.7358      0.00000
     96      -1.7291      0.00000
     97      -1.6571      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.164  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.759   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8508: real time    0.8529
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5764: real time    3.5851
    STRESS:  cpu time   11.1746: real time   11.2018
    FORCOR:  cpu time    0.9027: real time    0.9049
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50859  7906.08478  6710.26717    47.78687   -19.68137   404.81141
  Hartree 11250.62043 11643.45605 10144.27475    73.01776   -57.82882   725.36034
  E(xc)    -741.38303  -743.56594  -741.59353    -0.17273     0.22503    -2.04116
  Local  -21224.53013-21724.18109-18970.12886  -125.97004    84.22408 -1191.05832
  n-local  -353.30507  -347.00539  -352.76598     0.52706    -0.60911     6.07174
  augment   305.53746   311.35402   306.13148     0.45661    -0.60875     5.34896
  Kinetic  2880.91897  2936.26624  2886.20194     4.35685    -5.72469    51.55257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79409    -0.75263    -0.77432     0.00239    -0.00364     0.04554
  in kB      -0.14777    -0.14005    -0.14409     0.00044    -0.00068     0.00848
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.686E+00   0.222E-04 0.103E-02 -.208E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.208E+01 0.103E+01   0.269E-03 -.198E-03 0.360E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.386E-01 -.178E+01   -.633E-03 0.171E-02 -.525E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.138E-03 0.152E-03 0.435E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.523E-04 0.149E-03 -.970E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.152E-03 0.140E-03 -.150E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.563E-04 0.117E-03 0.492E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.268E-03 0.716E-04 0.329E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.348E-03 0.120E-04 -.193E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.276E-03 -.308E-04 0.306E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   0.207E-04 -.332E-03 0.653E-04
   -.250E+03 0.688E+01 0.559E+01   0.235E+03 -.556E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.215E-03 0.333E-03 0.581E-04
   0.160E+02 -.269E+02 -.251E+03   -.477E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.598E-04 0.305E-03 -.162E-03
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.490E-04 0.448E-03 0.770E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.173E+03   0.667E+01 -.123E+02 0.867E+01   -.279E-03 0.637E-03 -.294E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.118E-03 0.106E-03 -.413E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.153E-04 0.132E-03 -.429E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.236E-03 -.853E-04 -.217E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.171E-04 0.595E-04 -.243E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.113E-03 0.106E-03 0.138E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.170E-03 0.557E-04 -.251E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.114E-03 0.772E-05 0.120E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.166E-03 -.180E-03 0.207E-03
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.454E+01 0.361E+02   -.124E-03 0.314E-03 0.302E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.283E-04 0.301E-03 -.671E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.692E-04 0.423E-03 0.111E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.184E-03 0.404E-03 -.152E-03
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.146E+01 0.290E+00   0.398E-12 0.227E-12 -.398E-12   -.195E+00 0.145E+01 -.290E+00   -.791E-03 0.619E-02 -.145E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001878     -0.002498     -0.011611
      9.43321     11.41925      9.27415         0.002103     -0.005272     -0.009616
     11.17089     10.08544     11.20853         0.001756      0.015022     -0.005672
     10.78527      8.42036      8.15802        -0.003361     -0.004693      0.000534
      8.01872      8.65475     10.88428        -0.001106     -0.005043     -0.003143
      9.86849      6.77369     10.15149        -0.004435      0.002132      0.001324
      8.07026      8.11469      8.19945         0.000133     -0.001666      0.003402
     10.86514     11.27777      7.96453         0.000534      0.003890      0.003258
      8.00020     11.50185     10.58801         0.002297      0.003208     -0.000680
      8.16183     11.64147      7.87079         0.003039     -0.002518      0.004833
      9.95015     13.20856      9.68152        -0.006364     -0.000558     -0.004300
     12.55294      9.92499      9.84746        -0.000632     -0.003617      0.005087
      9.73974     10.27033     12.51300         0.006288     -0.000803      0.006148
     12.06613     11.59334     11.95741        -0.001487     -0.006133     -0.000913
     11.92096      8.63025     12.18368         0.002433     -0.002369      0.004333
     11.54747      8.22380      7.30798         0.000937     -0.001586     -0.000722
      7.14898      8.59676     11.64736        -0.001169     -0.006848      0.002649
     10.13536      5.70649     10.51851        -0.000276     -0.003326     -0.005966
      7.27000      7.83882      7.40687        -0.006615      0.002335     -0.004568
     11.65402     11.33235      7.11781         0.001791      0.003846      0.000104
      7.09587     11.68680     11.28807         0.000754      0.002298      0.003348
      7.39607     11.81042      7.01634         0.001448      0.004961      0.000601
     10.24505     14.30657      9.91004        -0.002563      0.003273     -0.002814
     13.48117      9.83841      9.15970         0.003139     -0.001281      0.002906
      9.00598     10.38922     13.40169        -0.000881      0.005010      0.004926
     12.63335     12.48466     12.43570        -0.002533      0.000729     -0.000979
     12.38988      7.76207     12.79289         0.006650      0.001505      0.007532
 -----------------------------------------------------------------------------------
    total drift:                                0.000303     -0.000391      0.000144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549094 eV

  energy  without entropy=     -215.53549094  energy(sigma->0) =     -215.53549094
 
 d Force = 0.1241967E-05[-0.150E-04, 0.175E-04]  d Energy = 0.9317373E-06 0.310E-06
 d Force =-0.3964917E-01[-0.396E-01,-0.397E-01]  d Ewald  =-0.3964918E-01 0.156E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2346: real time    1.2376


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   8/ 81
  Displacement:        2/  2
  Total:              16/162
    WAVPRE:  cpu time    0.3235: real time    0.3416
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2666: real time    0.2677
     LOOP+:  cpu time   54.4389: real time   54.6191


--------------------------------------- Iteration     18(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7642: real time    0.7702
    SETDIJ:  cpu time    0.4683: real time    0.4695
     EDDAV:  cpu time    4.0747: real time    4.0847
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8469: real time    0.8490
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    6.1744: real time    6.1936

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.2169250E-04  (-0.3849893E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706163 magnetization 

 Broyden mixing:
  rms(total) = 0.14747E-02    rms(broyden)= 0.14744E-02
  rms(prec ) = 0.15281E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.08898934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39266672
  PAW double counting   =     16386.24267114   -16389.64753351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44098696
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546929 eV

  energy without entropy =     -215.53546929  energy(sigma->0) =     -215.53546929


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7663: real time    0.7719
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7408: real time    0.7430
  RMM-DIIS:  cpu time    3.5756: real time    3.5851
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8506
    MIXING:  cpu time    0.0232: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time    6.4414: real time    6.4624

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2013741E-04  (-0.2237093E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709795 magnetization 

 Broyden mixing:
  rms(total) = 0.79028E-03    rms(broyden)= 0.79003E-03
  rms(prec ) = 0.81757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0777
  1.0777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.07134515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39261900
  PAW double counting   =     16386.30588541   -16389.71208730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45726404
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548942 eV

  energy without entropy =     -215.53548942  energy(sigma->0) =     -215.53548942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7706
    SETDIJ:  cpu time    0.4692: real time    0.4703
    EDDIAG:  cpu time    0.7405: real time    0.7427
  RMM-DIIS:  cpu time    3.5343: real time    3.5444
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8475: real time    0.8499
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3960: real time    6.4177

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1451568E-05  (-0.7173641E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706682 magnetization 

 Broyden mixing:
  rms(total) = 0.54375E-03    rms(broyden)= 0.54341E-03
  rms(prec ) = 0.56670E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0522
  1.2961  0.8083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.08624992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39279366
  PAW double counting   =     16386.40334503   -16389.80832908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44375032
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548797 eV

  energy without entropy =     -215.53548797  energy(sigma->0) =     -215.53548797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7715
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7395: real time    0.7417
  RMM-DIIS:  cpu time    2.9419: real time    2.9502
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8476: real time    0.8497
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8039: real time    5.8232

 eigenvalue-minimisations  :   163
 total energy-change (2. order) : 0.2460874E-06  (-0.1050435E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708948 magnetization 

 Broyden mixing:
  rms(total) = 0.28887E-03    rms(broyden)= 0.28823E-03
  rms(prec ) = 0.30480E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1910
  1.5183  1.5183  0.5364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.07424744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39283319
  PAW double counting   =     16386.42491164   -16389.83083038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45485740
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548773 eV

  energy without entropy =     -215.53548773  energy(sigma->0) =     -215.53548773


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7712
    SETDIJ:  cpu time    0.4688: real time    0.4703
    EDDIAG:  cpu time    0.7390: real time    0.7408
  RMM-DIIS:  cpu time    2.6369: real time    2.6444
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6294: real time    4.6455

 eigenvalue-minimisations  :   141
 total energy-change (2. order) : 0.3048626E-08  (-0.2554802E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708948 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.07696474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39286201
  PAW double counting   =     16386.46939569   -16389.87496333
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45252001
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548772 eV

  energy without entropy =     -215.53548772  energy(sigma->0) =     -215.53548772


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2723       3 -85.2753       4 -62.1599       5 -62.1581
       6 -62.2172       7 -62.2193       8 -62.1563       9 -62.1530      10 -62.2121
      11 -62.2147      12 -62.1580      13 -62.1568      14 -62.2086      15 -62.2166
      16 -82.9723      17 -82.9710      18 -82.9357      19 -82.9369      20 -82.9666
      21 -82.9673      22 -82.9305      23 -82.9324      24 -82.9741      25 -82.9659
      26 -82.9280      27 -82.9334
 
 
 
 E-fermi :  -6.0209     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3117      2.00000
      6     -48.2558      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0513      2.00000
     10     -28.8825      2.00000
     11     -28.8768      2.00000
     12     -28.7726      2.00000
     13     -28.7694      2.00000
     14     -28.7641      2.00000
     15     -28.7614      2.00000
     16     -28.7434      2.00000
     17     -28.7396      2.00000
     18     -28.7358      2.00000
     19     -28.7296      2.00000
     20     -28.7283      2.00000
     21     -28.7253      2.00000
     22     -15.3669      2.00000
     23     -14.8579      2.00000
     24     -14.8546      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2088      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8697      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1524      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9675      2.00000
     42     -11.9396      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7694      2.00000
     47     -11.7670      2.00000
     48     -11.7593      2.00000
     49     -11.7446      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6762      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3537      2.00000
     58     -11.3354      2.00000
     59     -11.3182      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9305      2.00000
     66     -10.9260      2.00000
     67     -10.6711      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2202      2.00000
     71      -8.0973      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4815      2.00000
     75      -7.2174      2.00000
     76      -7.2077      2.00000
     77      -7.0223      2.00000
     78      -7.0191      2.00000
     79      -6.1561      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4010      0.00000
     83      -2.8174      0.00000
     84      -2.8111      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2093      0.00000
     88      -2.2067      0.00000
     89      -2.0757      0.00000
     90      -1.9620      0.00000
     91      -1.9571      0.00000
     92      -1.8703      0.00000
     93      -1.8601      0.00000
     94      -1.7965      0.00000
     95      -1.7361      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6542      0.00000
     99      -1.5712      0.00000
    100      -1.4657      0.00000
    101      -1.3159      0.00000
    102      -1.1883      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8492: real time    0.8512
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5803: real time    3.5890
    STRESS:  cpu time   11.1912: real time   11.2184
    FORCOR:  cpu time    0.9049: real time    0.9071
    FORHAR:  cpu time    0.3181: real time    0.3189
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.28965  7906.06469  6710.24277    47.98281   -19.47624   404.82255
  Hartree 11250.39363 11643.34506 10144.33522    73.17038   -57.65952   725.41245
  E(xc)    -741.38379  -743.56648  -741.59461    -0.17268     0.22506    -2.04132
  Local  -21224.08421-21724.04135-18970.17167  -126.30737    83.85954 -1191.11714
  n-local  -353.30546  -347.00089  -352.76622     0.53155    -0.60488     6.07212
  augment   305.53788   311.35248   306.13281     0.45438    -0.61070     5.34790
  Kinetic  2880.92093  2936.26514  2886.21148     4.35023    -5.73044    51.54924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79268    -0.74267    -0.77153     0.00931     0.00282     0.04579
  in kB      -0.14751    -0.13820    -0.14357     0.00173     0.00052     0.00852
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.873E+00 0.216E+01 0.689E+00   0.509E-03 -.109E-02 0.187E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.103E+01   0.156E-03 0.732E-04 -.501E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.564E-01 -.179E+01   0.465E-03 -.164E-02 -.929E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.231E-03 -.130E-03 -.111E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.159E-03 -.195E-03 -.282E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.781E-04 -.131E-03 -.413E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.156E-03 -.184E-03 -.172E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.535E-03 -.132E-03 -.519E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.617E-03 0.230E-04 0.227E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.528E-03 0.130E-03 -.619E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.503E-04 0.679E-03 -.139E-03
   -.250E+03 0.693E+01 0.556E+01   0.235E+03 -.560E+01 0.491E+01   0.143E+02 -.133E+01 -.105E+02   -.447E-03 -.354E-03 0.703E-04
   0.160E+02 -.268E+02 -.251E+03   -.487E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.740E-04 -.445E-03 -.588E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.168E-03 -.487E-03 -.615E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.350E-03 0.150E-03 -.882E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.600E-04 -.968E-05 0.949E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.138E-03 -.195E-03 -.296E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.581E-05 0.909E-04 -.161E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.430E-04 -.747E-04 -.426E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.188E-03 -.160E-03 -.135E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.393E-03 0.381E-05 -.175E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.181E-03 0.148E-04 -.205E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.165E-03 0.308E-03 -.346E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.101E-03 -.238E-03 -.202E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.169E-03 -.255E-03 -.454E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.211E-04 -.799E-04 -.414E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.178E-03 -.323E-04 -.586E-03
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.142E+01 0.325E+00   0.171E-12 0.455E-12 -.853E-12   -.191E+00 0.142E+01 -.317E+00   -.147E-02 -.435E-02 -.775E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001623     -0.001658     -0.011042
      9.43321     11.41925      9.27415         0.002263     -0.005198     -0.009053
     11.17089     10.08594     11.20903         0.001377     -0.001124     -0.021898
     10.78527      8.42036      8.15802        -0.003396     -0.004627      0.000563
      8.01872      8.65475     10.88428        -0.001315     -0.004999     -0.002907
      9.86849      6.77369     10.15149        -0.004259      0.001742      0.001560
      8.07026      8.11469      8.19945         0.000552     -0.001419      0.003527
     10.86514     11.27777      7.96453         0.000646      0.003872      0.003139
      8.00020     11.50185     10.58801         0.001908      0.003281     -0.000334
      8.16183     11.64147      7.87079         0.003189     -0.002563      0.004699
      9.95015     13.20856      9.68152        -0.006318     -0.000088     -0.004270
     12.55294      9.92499      9.84746        -0.001030     -0.000164      0.008210
      9.73974     10.27033     12.51300         0.006804      0.002624      0.009362
     12.06613     11.59334     11.95741         0.000339     -0.001437      0.003120
     11.92096      8.63025     12.18368         0.002469      0.000147      0.006773
     11.54747      8.22380      7.30798         0.000972     -0.001657     -0.000836
      7.14898      8.59676     11.64736        -0.001009     -0.006842      0.002534
     10.13536      5.70649     10.51851        -0.000381     -0.003239     -0.006090
      7.27000      7.83882      7.40687        -0.006520      0.002285     -0.004372
     11.65402     11.33235      7.11781         0.001714      0.003857      0.000111
      7.09587     11.68680     11.28807         0.001052      0.002206      0.003160
      7.39607     11.81042      7.01634         0.001446      0.004954      0.000705
     10.24505     14.30657      9.91004        -0.002591      0.002856     -0.002819
     13.48117      9.83841      9.15970         0.001122     -0.002163      0.003651
      9.00598     10.38922     13.40169        -0.003179      0.004221      0.006100
     12.63335     12.48466     12.43570        -0.000398      0.003618      0.000143
     12.38988      7.76207     12.79289         0.006167      0.001515      0.006264
 -----------------------------------------------------------------------------------
    total drift:                                0.000443      0.000219      0.000329


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548772 eV

  energy  without entropy=     -215.53548772  energy(sigma->0) =     -215.53548772
 
 d Force =-0.3417916E-05[-0.115E-04, 0.468E-05]  d Energy =-0.3219775E-05-0.198E-06
 d Force = 0.2634326E+00[ 0.263E+00, 0.263E+00]  d Ewald  = 0.2634326E+00-0.638E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2370: real time    1.2400


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   9/ 81
  Displacement:        1/  2
  Total:              17/162
    WAVPRE:  cpu time    0.3288: real time    0.3403
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2696: real time    0.2706
     LOOP+:  cpu time   48.7999: real time   48.9564


--------------------------------------- Iteration     19(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7705
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    3.9428: real time    3.9524
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8486: real time    0.8507
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.0470: real time    6.0630

 eigenvalue-minimisations  :   222
 total energy-change (2. order) : 0.3294731E-04  (-0.7769239E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710831 magnetization 

 Broyden mixing:
  rms(total) = 0.20176E-02    rms(broyden)= 0.20174E-02
  rms(prec ) = 0.20922E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.57648946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177857
  PAW double counting   =     16386.48926678   -16389.89468650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43927960
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545478 eV

  energy without entropy =     -215.53545478  energy(sigma->0) =     -215.53545478


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7655: real time    0.7706
    SETDIJ:  cpu time    0.4683: real time    0.4698
    EDDIAG:  cpu time    0.7398: real time    0.7420
  RMM-DIIS:  cpu time    3.6935: real time    3.7033
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8505
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5543: real time    6.5755

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.4279538E-04  (-0.4657015E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704416 magnetization 

 Broyden mixing:
  rms(total) = 0.11264E-02    rms(broyden)= 0.11262E-02
  rms(prec ) = 0.11707E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0101
  1.0101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.60825884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39186442
  PAW double counting   =     16386.35289170   -16389.75582552
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41012476
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549757 eV

  energy without entropy =     -215.53549757  energy(sigma->0) =     -215.53549757


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7734
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7432: real time    0.7450
  RMM-DIIS:  cpu time    3.5538: real time    3.5625
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8485: real time    0.8505
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4219: real time    6.4409

 eigenvalue-minimisations  :   197
 total energy-change (2. order) : 0.3822795E-05  (-0.1583896E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709614 magnetization 

 Broyden mixing:
  rms(total) = 0.85298E-03    rms(broyden)= 0.85275E-03
  rms(prec ) = 0.88632E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9910
  1.2680  0.7140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.58313755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39155675
  PAW double counting   =     16386.18141867   -16389.58636628
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43292079
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549375 eV

  energy without entropy =     -215.53549375  energy(sigma->0) =     -215.53549375


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7634: real time    0.7682
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7412: real time    0.7430
  RMM-DIIS:  cpu time    3.2484: real time    3.2563
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8483: real time    0.8503
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1093: real time    6.1271

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.2766901E-06  (-0.2027067E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706585 magnetization 

 Broyden mixing:
  rms(total) = 0.42654E-03    rms(broyden)= 0.42611E-03
  rms(prec ) = 0.44438E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1913
  1.5160  1.5160  0.5417

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.59945050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39146029
  PAW double counting   =     16386.12901512   -16389.53269241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41778140
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549348 eV

  energy without entropy =     -215.53549348  energy(sigma->0) =     -215.53549348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7629: real time    0.7686
    SETDIJ:  cpu time    0.4677: real time    0.4694
    EDDIAG:  cpu time    0.7415: real time    0.7437
  RMM-DIIS:  cpu time    2.8428: real time    2.8506
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8479: real time    0.8500
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    5.7038: real time    5.7233

 eigenvalue-minimisations  :   151
 total energy-change (2. order) : 0.1972330E-06  (-0.5654486E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707510 magnetization 

 Broyden mixing:
  rms(total) = 0.20166E-03    rms(broyden)= 0.20075E-03
  rms(prec ) = 0.21233E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2202
  2.1870  1.3188  0.8673  0.5075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.59746582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39140303
  PAW double counting   =     16386.04655003   -16389.45062094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41931501
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549328 eV

  energy without entropy =     -215.53549328  energy(sigma->0) =     -215.53549328


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7629: real time    0.7686
    SETDIJ:  cpu time    0.4686: real time    0.4701
    EDDIAG:  cpu time    0.7399: real time    0.7417
  RMM-DIIS:  cpu time    2.5592: real time    2.5666
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.5494: real time    4.5659

 eigenvalue-minimisations  :   131
 total energy-change (2. order) : 0.6222399E-07  (-0.1653701E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707510 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.59683372
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39142967
  PAW double counting   =     16386.01378758   -16389.41806673
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41976544
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549322 eV

  energy without entropy =     -215.53549322  energy(sigma->0) =     -215.53549322


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2716       3 -85.2752       4 -62.1595       5 -62.1577
       6 -62.2167       7 -62.2186       8 -62.1558       9 -62.1525      10 -62.2114
      11 -62.2141      12 -62.1564      13 -62.1586      14 -62.2098      15 -62.2183
      16 -82.9718      17 -82.9707      18 -82.9352      19 -82.9363      20 -82.9661
      21 -82.9668      22 -82.9299      23 -82.9319      24 -82.9719      25 -82.9685
      26 -82.9296      27 -82.9355
 
 
 
 E-fermi :  -6.0221     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4709      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2550      2.00000
      7     -48.1894      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8768      2.00000
     12     -28.7722      2.00000
     13     -28.7691      2.00000
     14     -28.7644      2.00000
     15     -28.7611      2.00000
     16     -28.7439      2.00000
     17     -28.7393      2.00000
     18     -28.7359      2.00000
     19     -28.7303      2.00000
     20     -28.7278      2.00000
     21     -28.7261      2.00000
     22     -15.3667      2.00000
     23     -14.8575      2.00000
     24     -14.8548      2.00000
     25     -14.3886      2.00000
     26     -14.2676      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8694      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9672      2.00000
     42     -11.9395      2.00000
     43     -11.9339      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7690      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7447      2.00000
     50     -11.7100      2.00000
     51     -11.6777      2.00000
     52     -11.6758      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3540      2.00000
     58     -11.3356      2.00000
     59     -11.3179      2.00000
     60     -11.2416      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0375      2.00000
     64     -11.0363      2.00000
     65     -10.9304      2.00000
     66     -10.9256      2.00000
     67     -10.6707      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2202      2.00000
     71      -8.0977      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4807      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1554      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.3996      0.00000
     83      -2.8164      0.00000
     84      -2.8107      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2084      0.00000
     88      -2.2067      0.00000
     89      -2.0750      0.00000
     90      -1.9618      0.00000
     91      -1.9576      0.00000
     92      -1.8717      0.00000
     93      -1.8598      0.00000
     94      -1.7962      0.00000
     95      -1.7361      0.00000
     96      -1.7287      0.00000
     97      -1.6571      0.00000
     98      -1.6543      0.00000
     99      -1.5717      0.00000
    100      -1.4665      0.00000
    101      -1.3167      0.00000
    102      -1.1897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.395   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8493: real time    0.8517
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5760: real time    3.5861
    STRESS:  cpu time   11.1639: real time   11.1950
    FORCOR:  cpu time    0.9034: real time    0.9060
    FORHAR:  cpu time    0.3177: real time    0.3188
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.73676  7906.11879  6710.22882    47.99867   -19.45336   404.78409
  Hartree 11250.84516 11643.59395 10144.18347    73.17808   -57.66612   725.30088
  E(xc)    -741.38220  -743.56538  -741.59249    -0.17266     0.22514    -2.04102
  Local  -21224.97575-21724.35604-18969.99195  -126.33080    83.84720 -1190.97646
  n-local  -353.30403  -347.00966  -352.76733     0.53196    -0.60345     6.07096
  augment   305.53846   311.35708   306.13283     0.45449    -0.61142     5.35011
  Kinetic  2880.91384  2936.26523  2886.19402     4.35014    -5.73288    51.55623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78907    -0.75733    -0.77394     0.00988     0.00511     0.04479
  in kB      -0.14683    -0.14093    -0.14402     0.00184     0.00095     0.00834
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.686E+00   0.448E-03 -.134E-02 0.115E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.413E-03 0.117E-02 0.866E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.559E-01 -.176E+01   0.110E-02 -.915E-04 0.430E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.571E-03 -.205E-03 -.356E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.357E-03 -.273E-04 0.886E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.308E-03 -.643E-03 0.520E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.530E-03 -.334E-03 -.476E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.681E-03 0.654E-04 -.475E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.519E-03 0.129E-03 0.939E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.607E-03 0.263E-03 -.655E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   0.309E-03 0.828E-03 0.412E-03
   -.250E+03 0.695E+01 0.560E+01   0.236E+03 -.562E+01 0.485E+01   0.143E+02 -.133E+01 -.105E+02   0.134E-03 -.245E-04 0.532E-03
   0.159E+02 -.268E+02 -.251E+03   -.470E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.335E-03 -.408E-04 0.474E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.348E-04 -.255E-03 0.392E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.176E-04 0.169E-03 0.387E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.240E-03 -.168E-03 -.179E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.519E-04 0.560E-04 0.670E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.258E-03 -.152E-03 0.454E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.248E-03 -.209E-03 -.229E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.279E-03 0.827E-04 -.250E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.412E-04 0.212E-04 0.691E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.276E-03 0.165E-03 -.317E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.189E-03 0.284E-03 0.354E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.133E-03 -.441E-04 0.359E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.299E-03 -.380E-04 0.503E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.319E-04 -.194E-03 0.408E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.212E-04 0.137E-03 0.405E-03
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.142E+01 0.252E+00   0.568E-13 0.284E-12 -.227E-12   -.200E+00 0.142E+01 -.265E+00   0.315E-02 -.398E-03 0.118E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001974     -0.002229     -0.012060
      9.43321     11.41925      9.27415         0.001903     -0.004584     -0.010276
     11.17089     10.08594     11.20803         0.001972     -0.001171      0.010250
     10.78527      8.42036      8.15802        -0.003414     -0.004701      0.000634
      8.01872      8.65475     10.88428        -0.000820     -0.005039     -0.003415
      9.86849      6.77369     10.15149        -0.004337      0.002456      0.001383
      8.07026      8.11469      8.19945        -0.000091     -0.001626      0.003439
     10.86514     11.27777      7.96453         0.000629      0.003981      0.003205
      8.00020     11.50185     10.58801         0.002463      0.003234     -0.000791
      8.16183     11.64147      7.87079         0.002560     -0.002294      0.004606
      9.95015     13.20856      9.68152        -0.006494     -0.000792     -0.004429
     12.55294      9.92499      9.84746        -0.000168     -0.000164      0.001871
      9.73974     10.27033     12.51300         0.005887      0.002670      0.003076
     12.06613     11.59334     11.95741        -0.001315     -0.003238     -0.003221
     11.92096      8.63025     12.18368         0.000674      0.002620     -0.000303
     11.54747      8.22380      7.30798         0.001014     -0.001581     -0.000721
      7.14898      8.59676     11.64736        -0.001430     -0.006889      0.002866
     10.13536      5.70649     10.51851        -0.000279     -0.003752     -0.005910
      7.27000      7.83882      7.40687        -0.006599      0.002288     -0.004620
     11.65402     11.33235      7.11781         0.001755      0.003797      0.000242
      7.09587     11.68680     11.28807         0.000590      0.002321      0.003445
      7.39607     11.81042      7.01634         0.001370      0.004902      0.000433
     10.24505     14.30657      9.91004        -0.002482      0.003293     -0.002706
     13.48117      9.83841      9.15970         0.004676     -0.002587      0.002596
      9.00598     10.38922     13.40169         0.000914      0.003637      0.004233
     12.63335     12.48466     12.43570        -0.001769      0.001050      0.000385
     12.38988      7.76207     12.79289         0.004765      0.004396      0.005787
 -----------------------------------------------------------------------------------
    total drift:                                0.000082      0.000051     -0.000593


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549322 eV

  energy  without entropy=     -215.53549322  energy(sigma->0) =     -215.53549322
 
 d Force = 0.5823804E-05[-0.103E-04, 0.219E-04]  d Energy = 0.5492180E-05 0.332E-06
 d Force =-0.4872528E+00[-0.487E+00,-0.487E+00]  d Ewald  =-0.4872528E+00-0.218E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2343: real time    1.2377


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:   9/ 81
  Displacement:        2/  2
  Total:              18/162
    WAVPRE:  cpu time    0.3381: real time    0.3403
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2688: real time    0.2695
     LOOP+:  cpu time   54.7098: real time   54.8787


--------------------------------------- Iteration     20(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7684
    SETDIJ:  cpu time    0.4680: real time    0.4695
     EDDAV:  cpu time    3.8480: real time    3.8585
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8504: real time    0.8525
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.9537: real time    5.9706

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.1821662E-04  (-0.2484271E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707577 magnetization 

 Broyden mixing:
  rms(total) = 0.12939E-02    rms(broyden)= 0.12934E-02
  rms(prec ) = 0.13374E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82268868
  -Hartree energ DENC   =    -33038.29631857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39259226
  PAW double counting   =     16386.00605847   -16389.41021128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44867014
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547506 eV

  energy without entropy =     -215.53547506  energy(sigma->0) =     -215.53547506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7702
    SETDIJ:  cpu time    0.4691: real time    0.4703
    EDDIAG:  cpu time    0.7451: real time    0.7469
  RMM-DIIS:  cpu time    3.7488: real time    3.7579
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8488: real time    0.8509
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.6157: real time    6.6353

 eigenvalue-minimisations  :   203
 total energy-change (2. order) :-0.1241582E-04  (-0.1393304E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5711509 magnetization 

 Broyden mixing:
  rms(total) = 0.92718E-03    rms(broyden)= 0.92695E-03
  rms(prec ) = 0.95401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9136
  0.9136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82268868
  -Hartree energ DENC   =    -33038.28977654
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39294610
  PAW double counting   =     16386.19346974   -16389.59851623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45468475
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548748 eV

  energy without entropy =     -215.53548748  energy(sigma->0) =     -215.53548748


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7698
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7452: real time    0.7470
  RMM-DIIS:  cpu time    3.4940: real time    3.5025
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8490: real time    0.8511
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3620: real time    6.3797

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1129345E-05  (-0.4611429E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708743 magnetization 

 Broyden mixing:
  rms(total) = 0.59779E-03    rms(broyden)= 0.59748E-03
  rms(prec ) = 0.61473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2129
  0.8294  1.5964

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82268868
  -Hartree energ DENC   =    -33038.30963842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39346033
  PAW double counting   =     16386.34757553   -16389.75148054
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43647746
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548635 eV

  energy without entropy =     -215.53548635  energy(sigma->0) =     -215.53548635


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7739
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7455: real time    0.7474
  RMM-DIIS:  cpu time    3.3100: real time    3.3192
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8478: real time    0.8502
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.1801: real time    6.2008

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1625631E-06  (-0.1188351E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710716 magnetization 

 Broyden mixing:
  rms(total) = 0.29618E-03    rms(broyden)= 0.29555E-03
  rms(prec ) = 0.32289E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2170
  2.0262  1.0669  0.5579

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82268868
  -Hartree energ DENC   =    -33038.30420073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39377531
  PAW double counting   =     16386.46938681   -16389.87399830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44152348
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548619 eV

  energy without entropy =     -215.53548619  energy(sigma->0) =     -215.53548619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7733
    SETDIJ:  cpu time    0.4687: real time    0.4702
    EDDIAG:  cpu time    0.7435: real time    0.7457
  RMM-DIIS:  cpu time    2.7150: real time    2.7224
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.7140: real time    4.7305

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.8687130E-07  (-0.3459724E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710716 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82268868
  -Hartree energ DENC   =    -33038.31130033
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39380678
  PAW double counting   =     16386.54224843   -16389.94620569
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43510947
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548610 eV

  energy without entropy =     -215.53548610  energy(sigma->0) =     -215.53548610


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2784       2 -85.2716       3 -85.2750       4 -62.1603       5 -62.1578
       6 -62.2165       7 -62.2183       8 -62.1560       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1573      13 -62.1575      14 -62.2091      15 -62.2174
      16 -82.9753      17 -82.9706      18 -82.9351      19 -82.9361      20 -82.9663
      21 -82.9669      22 -82.9300      23 -82.9320      24 -82.9731      25 -82.9671
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5954     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4884      2.00000
      2     -48.4730      2.00000
      3     -48.4708      2.00000
      4     -48.3139      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8840      2.00000
     11     -28.8773      2.00000
     12     -28.7749      2.00000
     13     -28.7694      2.00000
     14     -28.7650      2.00000
     15     -28.7616      2.00000
     16     -28.7435      2.00000
     17     -28.7391      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7279      2.00000
     21     -28.7256      2.00000
     22     -15.3665      2.00000
     23     -14.8573      2.00000
     24     -14.8544      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2638      2.00000
     28     -14.2603      2.00000
     29     -14.2082      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2827      2.00000
     37     -12.2807      2.00000
     38     -12.1528      2.00000
     39     -12.1492      2.00000
     40     -12.1467      2.00000
     41     -11.9671      2.00000
     42     -11.9398      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7690      2.00000
     47     -11.7669      2.00000
     48     -11.7589      2.00000
     49     -11.7445      2.00000
     50     -11.7100      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3353      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0921      2.00000
     62     -11.0726      2.00000
     63     -11.0379      2.00000
     64     -11.0368      2.00000
     65     -10.9309      2.00000
     66     -10.9264      2.00000
     67     -10.6712      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2200      2.00000
     71      -8.0971      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4807      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0216      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1163      2.00000
     82      -3.4000      0.00000
     83      -2.8165      0.00000
     84      -2.8109      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2085      0.00000
     88      -2.2065      0.00000
     89      -2.0753      0.00000
     90      -1.9617      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8596      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6569      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4659      0.00000
    101      -1.3160      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.246  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.506   0.394  -0.270  -0.274  -0.200  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.529  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.162  -0.652   1.818  -0.822  -1.262  -2.123   0.961  -2.257
  0.014   0.036   0.035   0.307   0.488   0.506   0.958   0.147  -0.652   8.268  -1.268  -1.270  -0.175   0.967 -10.159   1.852
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.818  -1.268   4.653  -1.532  -2.474  -2.257   1.843  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.156   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.529  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.246  -0.200  -0.824  -1.265  -2.123   0.967  -2.257   1.000   1.458   3.496  -1.215   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.505  -1.260  -0.167   0.961 -10.159   1.843   1.488   0.172  -1.215  13.025  -2.314
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.852  -5.223   1.760   2.913   2.581  -2.314   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.389   0.430  -0.597  -0.307  -0.205   0.281  -0.379   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8499: real time    0.8520
    FORLOC:  cpu time    0.1437: real time    0.1440
    FORNL :  cpu time    3.5766: real time    3.5854
    STRESS:  cpu time   11.1703: real time   11.1975
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3180: real time    0.3188
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49057  7906.06618  6710.25472    47.94140   -19.43213   404.76141
  Hartree 11250.63514 11643.44731 10144.22035    73.14596   -57.66959   725.33672
  E(xc)    -741.38512  -743.56772  -741.59515    -0.17267     0.22521    -2.04109
  Local  -21224.52310-21724.15188-18970.04243  -126.24558    83.83428 -1190.99741
  n-local  -353.31400  -347.00847  -352.77991     0.53252    -0.60566     6.07819
  augment   305.53746   311.35339   306.13260     0.45479    -0.61091     5.34864
  Kinetic  2880.93563  2936.27153  2886.21056     4.34950    -5.73216    51.54640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78472    -0.75097    -0.76056     0.00593     0.00905     0.03286
  in kB      -0.14602    -0.13974    -0.14153     0.00110     0.00168     0.00611
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.877E+00 0.216E+01 0.687E+00   0.149E-02 -.351E-03 -.454E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.772E-03 -.481E-03 -.504E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.174E-03 -.605E-03 -.132E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.688E-03 -.203E-03 -.360E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.125E-03 -.703E-04 -.113E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.246E-03 0.924E-04 -.277E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.226E-03 -.853E-04 -.147E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.506E-03 -.324E-03 -.409E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.258E-03 0.500E-05 0.189E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.240E-03 0.699E-04 -.434E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.147E-03 0.372E-03 -.125E-04
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.560E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.591E-03 -.223E-03 0.154E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.593E-03 -.138E-03 -.724E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.458E-03 -.760E-03 -.610E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.395E-03 0.605E-03 -.835E-03
   -.343E+03 0.284E+03 0.523E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.676E-06 -.758E-04 0.496E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.137E-03 -.722E-04 -.350E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.210E-03 0.134E-03 -.404E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.274E-03 -.456E-04 -.162E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.283E-03 -.552E-03 -.230E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.203E-03 0.567E-04 -.191E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.675E-04 0.509E-04 -.258E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.179E-04 0.146E-03 -.120E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.283E-04 -.463E-03 -.521E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.319E-03 -.788E-04 -.472E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.184E-03 -.343E-03 -.334E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.150E-03 0.266E-03 -.538E-03
 -----------------------------------------------------------------------------------------------
   0.185E+00 -.143E+01 0.272E+00   0.739E-12 0.455E-12 -.114E-12   -.188E+00 0.143E+01 -.264E+00   0.301E-02 -.307E-02 -.759E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471         0.001347     -0.001777     -0.011206
      9.43321     11.41925      9.27415         0.002058     -0.004709     -0.009912
     11.17089     10.08594     11.20853         0.002104     -0.001155     -0.005830
     10.78577      8.42036      8.15802        -0.030539      0.000220      0.025129
      8.01872      8.65475     10.88428         0.000101     -0.005249     -0.005170
      9.86849      6.77369     10.15149        -0.004682      0.002738      0.000726
      8.07026      8.11469      8.19945         0.001552     -0.001380      0.003468
     10.86514     11.27777      7.96453         0.000181      0.003900      0.003628
      8.00020     11.50185     10.58801         0.002254      0.003133     -0.000710
      8.16183     11.64147      7.87079         0.002976     -0.002606      0.004803
      9.95015     13.20856      9.68152        -0.006360     -0.000469     -0.004301
     12.55294      9.92499      9.84746        -0.001017     -0.000021      0.005448
      9.73974     10.27033     12.51300         0.006371      0.002587      0.005992
     12.06613     11.59334     11.95741        -0.000628     -0.002431     -0.000154
     11.92096      8.63025     12.18368         0.001362      0.001637      0.003044
     11.54747      8.22380      7.30798         0.023222     -0.006805     -0.023323
      7.14898      8.59676     11.64736        -0.001271     -0.006854      0.002981
     10.13536      5.70649     10.51851        -0.000207     -0.003884     -0.005679
      7.27000      7.83882      7.40687        -0.007113      0.002171     -0.004723
     11.65402     11.33235      7.11781         0.002012      0.003870     -0.000159
      7.09587     11.68680     11.28807         0.000782      0.002304      0.003365
      7.39607     11.81042      7.01634         0.001383      0.004961      0.000501
     10.24505     14.30657      9.91004        -0.002521      0.003167     -0.002781
     13.48117      9.83841      9.15970         0.003219     -0.002387      0.002986
      9.00598     10.38922     13.40169        -0.001180      0.003936      0.005356
     12.63335     12.48466     12.43570        -0.001018      0.002369      0.000320
     12.38988      7.76207     12.79289         0.005608      0.002733      0.006201
 -----------------------------------------------------------------------------------
    total drift:                                0.000058      0.000166      0.000329


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548610 eV

  energy  without entropy=     -215.53548610  energy(sigma->0) =     -215.53548610
 
 d Force =-0.7383197E-05[-0.182E-04, 0.342E-05]  d Energy =-0.7117353E-05-0.266E-06
 d Force = 0.2728812E+00[ 0.273E+00, 0.273E+00]  d Ewald  = 0.2728812E+00 0.513E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2391: real time    1.2421


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  10/ 81
  Displacement:        1/  2
  Total:              19/162
    WAVPRE:  cpu time    0.3296: real time    0.3393
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2695: real time    0.2705
     LOOP+:  cpu time   49.1563: real time   49.3051


--------------------------------------- Iteration     21(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7695: real time    0.7732
    SETDIJ:  cpu time    0.4679: real time    0.4691
     EDDAV:  cpu time    3.7028: real time    3.7118
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8512
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8094: real time    5.8253

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2351597E-05  (-0.2189981E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706499 magnetization 

 Broyden mixing:
  rms(total) = 0.15813E-02    rms(broyden)= 0.15803E-02
  rms(prec ) = 0.16257E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88121068
  -Hartree energ DENC   =    -33038.41850699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39258906
  PAW double counting   =     16386.56735631   -16389.97124108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38528202
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548854 eV

  energy without entropy =     -215.53548854  energy(sigma->0) =     -215.53548854


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7762: real time    0.7812
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7368: real time    0.7386
  RMM-DIIS:  cpu time    3.6218: real time    3.6307
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8490: real time    0.8511
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4922: real time    6.5112

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2025325E-05  (-0.4225426E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705796 magnetization 

 Broyden mixing:
  rms(total) = 0.13070E-02    rms(broyden)= 0.13068E-02
  rms(prec ) = 0.13355E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1253
  1.1253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88121068
  -Hartree energ DENC   =    -33038.39646598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39185010
  PAW double counting   =     16386.37415808   -16389.77889753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40573142
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549056 eV

  energy without entropy =     -215.53549056  energy(sigma->0) =     -215.53549056


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7764: real time    0.7818
    SETDIJ:  cpu time    0.4694: real time    0.4705
    EDDIAG:  cpu time    0.7350: real time    0.7372
  RMM-DIIS:  cpu time    3.3789: real time    3.3884
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8474: real time    0.8498
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2467: real time    6.2675

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.7920280E-06  (-0.3036146E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705824 magnetization 

 Broyden mixing:
  rms(total) = 0.68898E-03    rms(broyden)= 0.68869E-03
  rms(prec ) = 0.70644E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6486
  0.7753  2.5219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88121068
  -Hartree energ DENC   =    -33038.38035594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39092310
  PAW double counting   =     16386.20437180   -16389.60926172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42076321
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548977 eV

  energy without entropy =     -215.53548977  energy(sigma->0) =     -215.53548977


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7677: real time    0.7724
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    3.3378: real time    3.3460
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8487: real time    0.8507
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.1976: real time    6.2156

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.4206595E-06  (-0.1847854E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706908 magnetization 

 Broyden mixing:
  rms(total) = 0.23579E-03    rms(broyden)= 0.23499E-03
  rms(prec ) = 0.26013E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3271
  2.4707  0.7554  0.7554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88121068
  -Hartree energ DENC   =    -33038.36000933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39021817
  PAW double counting   =     16385.95220638   -16389.35798272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43951805
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548935 eV

  energy without entropy =     -215.53548935  energy(sigma->0) =     -215.53548935


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7702
    SETDIJ:  cpu time    0.4693: real time    0.4708
    EDDIAG:  cpu time    0.7355: real time    0.7377
  RMM-DIIS:  cpu time    2.6802: real time    2.6874
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6690: real time    4.6851

 eigenvalue-minimisations  :   142
 total energy-change (2. order) : 0.7495692E-07  (-0.3134244E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706908 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88121068
  -Hartree energ DENC   =    -33038.36591796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39040637
  PAW double counting   =     16385.95549936   -16389.36104937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43402387
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548927 eV

  energy without entropy =     -215.53548927  energy(sigma->0) =     -215.53548927


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2796       2 -85.2718       3 -85.2754       4 -62.1594       5 -62.1580
       6 -62.2174       7 -62.2197       8 -62.1561       9 -62.1530      10 -62.2119
      11 -62.2146      12 -62.1572      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9691      17 -82.9711      18 -82.9358      19 -82.9372      20 -82.9663
      21 -82.9673      22 -82.9304      23 -82.9324      24 -82.9729      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4710      2.00000
      4     -48.3147      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0510      2.00000
     10     -28.8812      2.00000
     11     -28.8760      2.00000
     12     -28.7711      2.00000
     13     -28.7688      2.00000
     14     -28.7633      2.00000
     15     -28.7604      2.00000
     16     -28.7438      2.00000
     17     -28.7398      2.00000
     18     -28.7359      2.00000
     19     -28.7301      2.00000
     20     -28.7282      2.00000
     21     -28.7258      2.00000
     22     -15.3671      2.00000
     23     -14.8581      2.00000
     24     -14.8550      2.00000
     25     -14.3889      2.00000
     26     -14.2679      2.00000
     27     -14.2637      2.00000
     28     -14.2607      2.00000
     29     -14.2089      2.00000
     30     -14.2063      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2824      2.00000
     37     -12.2808      2.00000
     38     -12.1517      2.00000
     39     -12.1492      2.00000
     40     -12.1456      2.00000
     41     -11.9675      2.00000
     42     -11.9394      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7693      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3357      2.00000
     59     -11.3182      2.00000
     60     -11.2416      2.00000
     61     -11.0914      2.00000
     62     -11.0716      2.00000
     63     -11.0372      2.00000
     64     -11.0359      2.00000
     65     -10.9301      2.00000
     66     -10.9251      2.00000
     67     -10.6707      2.00000
     68      -9.9768      2.00000
     69      -9.9668      2.00000
     70      -8.2204      2.00000
     71      -8.0978      2.00000
     72      -7.9814      2.00000
     73      -7.9704      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2076      2.00000
     77      -7.0223      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8173      0.00000
     84      -2.8110      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2069      0.00000
     89      -2.0754      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7289      0.00000
     97      -1.6574      0.00000
     98      -1.6543      0.00000
     99      -1.5717      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.238   0.487   0.444  -0.277  -0.335  -0.247  -0.490  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.159   1.043   0.583   0.958   1.217  -1.932  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.224  -2.530  -1.265  -0.167  -2.480
 -0.025   0.023   0.008  -0.241   0.238   0.211   0.583   0.994   2.165  -0.655   1.820  -0.822  -1.262  -2.126   0.964  -2.258
  0.014   0.036   0.035   0.307   0.487   0.507   0.958   0.147  -0.655   8.274  -1.270  -1.270  -0.175   0.970 -10.167   1.854
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.820  -1.270   4.654  -1.532  -2.475  -2.258   1.845  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.224  -0.822  -1.270  -1.532   3.157   1.356   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.356   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.126   0.970  -2.258   1.000   1.458   3.500  -1.219   2.582
 -0.013  -0.032  -0.031  -0.295  -0.490  -0.506  -1.260  -0.167   0.964 -10.167   1.845   1.488   0.172  -1.219  13.034  -2.317
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.854  -5.224   1.760   2.913   2.582  -2.317   7.046
  0.005   0.002   0.002  -0.163  -0.053  -0.065   0.450   0.321  -0.390   0.432  -0.597  -0.307  -0.205   0.282  -0.381   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.552   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.533   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8496: real time    0.8520
    FORLOC:  cpu time    0.1444: real time    0.1447
    FORNL :  cpu time    3.5761: real time    3.5862
    STRESS:  cpu time   11.1681: real time   11.1997
    FORCOR:  cpu time    0.9048: real time    0.9070
    FORHAR:  cpu time    0.3180: real time    0.3188
    MIXING:  cpu time    0.0215: real time    0.0215
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53552  7906.11724  6710.21724    48.04016   -19.49741   404.84542
  Hartree 11250.59430 11643.47803 10144.29311    73.20143   -57.65411   725.37387
  E(xc)    -741.38080  -743.56406  -741.59187    -0.17267     0.22499    -2.04125
  Local  -21224.53037-21724.23436-18970.11995  -126.39145    83.87007 -1191.09309
  n-local  -353.29544  -347.00202  -352.75371     0.53097    -0.60261     6.06493
  augment   305.53742   311.35474   306.13149     0.45405    -0.61122     5.34933
  Kinetic  2880.90129  2936.26153  2886.19703     4.35083    -5.73143    51.55896
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79938    -0.75019    -0.78797     0.01331    -0.00172     0.05817
  in kB      -0.14875    -0.13960    -0.14663     0.00248    -0.00032     0.01082
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.866E+00 0.216E+01 0.688E+00   -.137E-03 0.149E-02 -.883E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.209E+01 0.102E+01   0.788E-05 0.987E-03 0.448E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.502E-03 0.166E-02 -.268E-04
   -.701E+02 0.161E+03 0.181E+03   0.586E+02 -.158E+03 -.168E+03   0.116E+02 -.305E+01 -.130E+02   -.152E-02 0.603E-03 0.943E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.647E-03 0.264E-03 0.641E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.135E-03 -.817E-03 0.510E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.919E-03 -.829E-04 -.402E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.818E-03 0.506E-03 0.802E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.611E-03 0.110E-03 -.566E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.519E-03 0.163E-05 0.747E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.283E-03 -.907E-03 -.141E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.142E-03 0.485E-03 0.341E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.918E-04 0.184E-03 -.612E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.142E-03 0.945E-04 -.857E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.114E-04 0.695E-04 0.199E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.136E-02 0.762E-06 -.219E-02
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.102E-03 0.856E-04 0.332E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.303E-03 -.561E-03 0.523E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.804E-03 -.407E-04 -.105E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.445E-03 0.750E-03 0.504E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.175E-03 0.377E-04 -.226E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.970E-04 -.131E-04 0.337E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.122E-03 -.342E-03 -.452E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.345E-04 0.679E-03 0.519E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.920E-04 0.839E-04 -.108E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.139E-03 0.227E-04 -.118E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.618E-04 -.409E-05 0.196E-03
 -----------------------------------------------------------------------------------------------
   0.208E+00 -.142E+01 0.312E+00   0.625E-12 0.455E-12 -.341E-12   -.202E+00 0.141E+01 -.314E+00   -.462E-02 0.535E-02 0.179E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.004836     -0.002275     -0.011935
      9.43321     11.41925      9.27415         0.002056     -0.005034     -0.009431
     11.17089     10.08594     11.20853         0.001410     -0.001075     -0.005693
     10.78477      8.42036      8.15802         0.024078     -0.009543     -0.024228
      8.01872      8.65475     10.88428        -0.002190     -0.004736     -0.001236
      9.86849      6.77369     10.15149        -0.003918      0.001482      0.002234
      8.07026      8.11469      8.19945        -0.001171     -0.001632      0.003431
     10.86514     11.27777      7.96453         0.001004      0.003973      0.002760
      8.00020     11.50185     10.58801         0.002143      0.003406     -0.000491
      8.16183     11.64147      7.87079         0.002903     -0.002201      0.004642
      9.95015     13.20856      9.68152        -0.006552     -0.000565     -0.004499
     12.55294      9.92499      9.84746        -0.000201     -0.000288      0.004595
      9.73974     10.27033     12.51300         0.006376      0.002715      0.006301
     12.06613     11.59334     11.95741        -0.000371     -0.002219      0.000046
     11.92096      8.63025     12.18368         0.001617      0.001358      0.003249
     11.54747      8.22380      7.30798        -0.021584      0.003643      0.022101
      7.14898      8.59676     11.64736        -0.001161     -0.006873      0.002407
     10.13536      5.70649     10.51851        -0.000446     -0.003082     -0.006316
      7.27000      7.83882      7.40687        -0.005942      0.002430     -0.004223
     11.65402     11.33235      7.11781         0.001442      0.003808      0.000479
      7.09587     11.68680     11.28807         0.000893      0.002225      0.003219
      7.39607     11.81042      7.01634         0.001446      0.004870      0.000649
     10.24505     14.30657      9.91004        -0.002565      0.002957     -0.002747
     13.48117      9.83841      9.15970         0.002472     -0.002394      0.003349
      9.00598     10.38922     13.40169        -0.001144      0.003895      0.005109
     12.63335     12.48466     12.43570        -0.001210      0.002207      0.000185
     12.38988      7.76207     12.79289         0.005447      0.002946      0.006045
 -----------------------------------------------------------------------------------
    total drift:                                0.000829     -0.000197     -0.000177


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548927 eV

  energy  without entropy=     -215.53548927  energy(sigma->0) =     -215.53548927
 
 d Force = 0.3230233E-05[-0.241E-04, 0.305E-04]  d Energy = 0.3176148E-05 0.541E-07
 d Force =-0.5852202E-01[-0.586E-01,-0.585E-01]  d Ewald  =-0.5852200E-01-0.237E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2347: real time    1.2384


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  10/ 81
  Displacement:        2/  2
  Total:              20/162
    WAVPRE:  cpu time    0.3300: real time    0.3404
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   48.7385: real time   48.9126


--------------------------------------- Iteration     22(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7691
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.8565: real time    3.8659
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8539
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.9625: real time    5.9788

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5310321E-06  (-0.9936326E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707039 magnetization 

 Broyden mixing:
  rms(total) = 0.79822E-03    rms(broyden)= 0.79738E-03
  rms(prec ) = 0.81933E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93102149
  -Hartree energ DENC   =    -33038.40217794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39098204
  PAW double counting   =     16385.95636559   -16389.36192274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44814385
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548988 eV

  energy without entropy =     -215.53548988  energy(sigma->0) =     -215.53548988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7696
    SETDIJ:  cpu time    0.4693: real time    0.4708
    EDDIAG:  cpu time    0.7405: real time    0.7424
  RMM-DIIS:  cpu time    3.4434: real time    3.4529
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8531
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3073: real time    6.3281

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.8146526E-06  (-0.1211566E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708026 magnetization 

 Broyden mixing:
  rms(total) = 0.62610E-03    rms(broyden)= 0.62578E-03
  rms(prec ) = 0.63799E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2507
  1.2507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93102149
  -Hartree energ DENC   =    -33038.40643081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39124913
  PAW double counting   =     16385.99366600   -16389.39894184
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44444019
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549070 eV

  energy without entropy =     -215.53549070  energy(sigma->0) =     -215.53549070


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7710
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7410: real time    0.7428
  RMM-DIIS:  cpu time    3.1039: real time    3.1114
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.0977: real time    5.1134

 eigenvalue-minimisations  :   173
 total energy-change (2. order) :-0.9155337E-07  (-0.8467318E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708026 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93102149
  -Hartree energ DENC   =    -33038.41601844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39170453
  PAW double counting   =     16386.04920612   -16389.45397165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43581836
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549079 eV

  energy without entropy =     -215.53549079  energy(sigma->0) =     -215.53549079


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2719       3 -85.2754       4 -62.1594       5 -62.1578
       6 -62.2167       7 -62.2189       8 -62.1562       9 -62.1530      10 -62.2119
      11 -62.2146      12 -62.1573      13 -62.1579      14 -62.2093      15 -62.2176
      16 -82.9708      17 -82.9708      18 -82.9353      19 -82.9367      20 -82.9665
      21 -82.9673      22 -82.9304      23 -82.9324      24 -82.9731      25 -82.9674
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5939     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4711      2.00000
      4     -48.3143      2.00000
      5     -48.3114      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0510      2.00000
     10     -28.8820      2.00000
     11     -28.8767      2.00000
     12     -28.7719      2.00000
     13     -28.7692      2.00000
     14     -28.7640      2.00000
     15     -28.7612      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7360      2.00000
     19     -28.7299      2.00000
     20     -28.7282      2.00000
     21     -28.7258      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4457      2.00000
     36     -12.2824      2.00000
     37     -12.2808      2.00000
     38     -12.1520      2.00000
     39     -12.1493      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9394      2.00000
     43     -11.9341      2.00000
     44     -11.8220      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0916      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0363      2.00000
     65     -10.9303      2.00000
     66     -10.9255      2.00000
     67     -10.6711      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2203      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4004      0.00000
     83      -2.8173      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2444      0.00000
     87      -2.2089      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9620      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8600      0.00000
     94      -1.7964      0.00000
     95      -1.7363      0.00000
     96      -1.7289      0.00000
     97      -1.6571      0.00000
     98      -1.6544      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3164      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.957   1.217  -1.931  -1.226  -0.824  -1.258  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.148   1.885  -1.225  -2.530  -1.264  -0.168  -2.479
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.957   0.148  -0.654   8.271  -1.269  -1.269  -0.176   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.269  -1.532   3.157   1.357   1.000   1.487   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.176  -2.474   1.357   3.856   1.458   0.174   2.912
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.264  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.258  -0.168   0.963 -10.163   1.844   1.487   0.174  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.479  -2.257   1.853  -5.223   1.760   2.912   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.449   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8494: real time    0.8515
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5804: real time    3.5891
    STRESS:  cpu time   11.1974: real time   11.2247
    FORCOR:  cpu time    0.9041: real time    0.9063
    FORHAR:  cpu time    0.3183: real time    0.3191
    MIXING:  cpu time    0.0207: real time    0.0207
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54280  7906.11083  6710.26618    47.99452   -19.47002   404.83606
  Hartree 11250.65462 11643.44943 10144.30198    73.19652   -57.69164   725.35753
  E(xc)    -741.38259  -743.56522  -741.59319    -0.17281     0.22532    -2.04104
  Local  -21224.60232-21724.19140-18970.16465  -126.34804    83.89331 -1191.07041
  n-local  -353.30371  -347.00710  -352.76524     0.53315    -0.60511     6.06996
  augment   305.53735   311.35322   306.13193     0.45358    -0.61104     5.34824
  Kinetic  2880.91887  2936.26003  2886.20392     4.35358    -5.73799    51.54956
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79630    -0.75152    -0.78038     0.01051     0.00283     0.04990
  in kB      -0.14818    -0.13984    -0.14522     0.00195     0.00053     0.00929
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.264E-02 0.209E-02 -.115E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.129E-02 -.446E-03 0.199E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.148E-03 0.569E-03 -.133E-02
   -.701E+02 0.161E+03 0.180E+03   0.586E+02 -.158E+03 -.167E+03   0.116E+02 -.306E+01 -.130E+02   0.255E-03 -.313E-03 -.639E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.434E-04 0.293E-03 0.157E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.314E-03 0.187E-03 0.221E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.328E-04 0.407E-03 -.125E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.451E-05 -.300E-03 0.186E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.477E-03 0.143E-03 -.330E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.434E-03 0.888E-04 0.219E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.421E-05 -.416E-03 -.148E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.335E-03 -.258E-04 -.186E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.514E-03 0.122E-03 -.417E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.185E-03 -.364E-03 -.320E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.195E-04 0.497E-03 -.309E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.322E-02 -.119E-03 -.311E-02
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.407E-05 0.199E-03 0.105E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.263E-03 -.281E-04 0.212E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.114E-03 0.283E-03 -.207E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.221E-04 -.678E-03 0.196E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.701E-04 0.250E-03 -.827E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.173E-03 0.175E-03 -.529E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.417E-04 -.157E-03 -.112E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.453E-03 -.222E-03 -.547E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.220E-03 0.166E-03 -.173E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.162E-04 -.108E-03 -.180E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.181E-03 0.200E-03 -.334E-04
 -----------------------------------------------------------------------------------------------
   0.184E+00 -.145E+01 0.302E+00   0.398E-12 0.568E-13 0.284E-12   -.192E+00 0.145E+01 -.295E+00   0.884E-02 0.250E-02 -.781E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002215      0.000900     -0.011536
      9.43321     11.41925      9.27415         0.002030     -0.004820     -0.009622
     11.17089     10.08594     11.20853         0.001623     -0.001077     -0.005570
     10.78527      8.42086      8.15802         0.002083     -0.010645     -0.005574
      8.01872      8.65475     10.88428        -0.001033     -0.005722     -0.003158
      9.86849      6.77369     10.15149        -0.003957      0.002287      0.000727
      8.07026      8.11469      8.19945         0.000634     -0.001962      0.003647
     10.86514     11.27777      7.96453         0.000804      0.004163      0.002966
      8.00020     11.50185     10.58801         0.002076      0.003292     -0.000509
      8.16183     11.64147      7.87079         0.002797     -0.002344      0.004572
      9.95015     13.20856      9.68152        -0.006410     -0.000527     -0.004340
     12.55294      9.92499      9.84746        -0.000261     -0.000164      0.004913
      9.73974     10.27033     12.51300         0.006322      0.002612      0.006347
     12.06613     11.59334     11.95741        -0.000449     -0.002158     -0.000035
     11.92096      8.63025     12.18368         0.001553      0.001277      0.003226
     11.54747      8.22380      7.30798        -0.004646      0.001833      0.005467
      7.14898      8.59676     11.64736        -0.001367     -0.006681      0.002823
     10.13536      5.70649     10.51851        -0.000361     -0.003595     -0.005846
      7.27000      7.83882      7.40687        -0.006639      0.002400     -0.004548
     11.65402     11.33235      7.11781         0.001625      0.003980      0.000294
      7.09587     11.68680     11.28807         0.000908      0.002261      0.003239
      7.39607     11.81042      7.01634         0.001498      0.004908      0.000677
     10.24505     14.30657      9.91004        -0.002586      0.002986     -0.002796
     13.48117      9.83841      9.15970         0.002764     -0.002314      0.003306
      9.00598     10.38922     13.40169        -0.001096      0.003925      0.005086
     12.63335     12.48466     12.43570        -0.001159      0.002192      0.000212
     12.38988      7.76207     12.79289         0.005461      0.002995      0.006032
 -----------------------------------------------------------------------------------
    total drift:                                0.000360     -0.000257     -0.000143


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549079 eV

  energy  without entropy=     -215.53549079  energy(sigma->0) =     -215.53549079
 
 d Force = 0.1493220E-05[-0.428E-05, 0.727E-05]  d Energy = 0.1512195E-05-0.190E-07
 d Force =-0.4981081E-01[-0.498E-01,-0.498E-01]  d Ewald  =-0.4981082E-01 0.987E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2422: real time    1.2452


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  11/ 81
  Displacement:        1/  2
  Total:              21/162
    WAVPRE:  cpu time    0.3087: real time    0.3831
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2696: real time    0.2707
     LOOP+:  cpu time   36.7100: real time   36.8995


--------------------------------------- Iteration     23(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7718: real time    0.7762
    SETDIJ:  cpu time    0.4682: real time    0.4694
     EDDAV:  cpu time    3.7010: real time    3.7100
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8507
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8097: real time    5.8264

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3444158E-05  (-0.1936720E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708606 magnetization 

 Broyden mixing:
  rms(total) = 0.90020E-03    rms(broyden)= 0.89917E-03
  rms(prec ) = 0.93090E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77278102
  -Hartree energ DENC   =    -33038.24355532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39228660
  PAW double counting   =     16386.10766721   -16389.51223450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45082466
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549414 eV

  energy without entropy =     -215.53549414  energy(sigma->0) =     -215.53549414


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7747: real time    0.7806
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7449: real time    0.7467
  RMM-DIIS:  cpu time    3.5673: real time    3.5759
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8507
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4426: real time    6.4623

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.1454708E-05  (-0.1943418E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707315 magnetization 

 Broyden mixing:
  rms(total) = 0.62341E-03    rms(broyden)= 0.62307E-03
  rms(prec ) = 0.64330E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2845
  1.2845

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77278102
  -Hartree energ DENC   =    -33038.25450818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39235003
  PAW double counting   =     16386.20244966   -16389.60684174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44011189
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549559 eV

  energy without entropy =     -215.53549559  energy(sigma->0) =     -215.53549559


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7814
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7423: real time    0.7445
  RMM-DIIS:  cpu time    3.4727: real time    3.4823
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8466: real time    0.8491
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3459: real time    6.3669

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.7517883E-07  (-0.1625807E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708985 magnetization 

 Broyden mixing:
  rms(total) = 0.38318E-03    rms(broyden)= 0.38269E-03
  rms(prec ) = 0.40682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4427
  2.2880  0.5974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77278102
  -Hartree energ DENC   =    -33038.25046806
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39243085
  PAW double counting   =     16386.26629906   -16389.67163745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44328660
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549567 eV

  energy without entropy =     -215.53549567  energy(sigma->0) =     -215.53549567


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7739
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7447: real time    0.7465
  RMM-DIIS:  cpu time    3.0295: real time    3.0369
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.0299: real time    5.0454

 eigenvalue-minimisations  :   156
 total energy-change (2. order) :-0.5555921E-07  (-0.5499499E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708985 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77278102
  -Hartree energ DENC   =    -33038.25958615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39250885
  PAW double counting   =     16386.35389713   -16389.75904769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43443440
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549572 eV

  energy without entropy =     -215.53549572  energy(sigma->0) =     -215.53549572


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2714       3 -85.2750       4 -62.1600       5 -62.1580
       6 -62.2173       7 -62.2191       8 -62.1559       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1571      13 -62.1576      14 -62.2090      15 -62.2174
      16 -82.9727      17 -82.9709      18 -82.9357      19 -82.9367      20 -82.9663
      21 -82.9670      22 -82.9301      23 -82.9321      24 -82.9730      25 -82.9671
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4707      2.00000
      4     -48.3144      2.00000
      5     -48.3110      2.00000
      6     -48.2553      2.00000
      7     -48.1893      2.00000
      8     -48.0602      2.00000
      9     -48.0506      2.00000
     10     -28.8826      2.00000
     11     -28.8770      2.00000
     12     -28.7729      2.00000
     13     -28.7692      2.00000
     14     -28.7645      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7358      2.00000
     19     -28.7301      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3667      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2061      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2807      2.00000
     38     -12.1524      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8224      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0366      2.00000
     65     -10.9306      2.00000
     66     -10.9260      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2200      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2169      2.00000
     76      -7.2072      2.00000
     77      -7.0220      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1451      2.00000
     81      -6.1163      2.00000
     82      -3.4002      0.00000
     83      -2.8165      0.00000
     84      -2.8108      0.00000
     85      -2.5877      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2065      0.00000
     89      -2.0750      0.00000
     90      -1.9618      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8598      0.00000
     94      -1.7963      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6571      0.00000
     98      -1.6541      0.00000
     99      -1.5714      0.00000
    100      -1.4662      0.00000
    101      -1.3163      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.306   0.237   0.488   0.444  -0.276  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.159   1.043   0.583   0.959   1.216  -1.931  -1.226  -0.824  -1.261  -1.535
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.619   0.994   0.146   1.886  -1.225  -2.530  -1.265  -0.166  -2.481
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.263  -2.125   0.962  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.959   0.146  -0.653   8.271  -1.269  -1.271  -0.174   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.531  -2.475  -2.258   1.843  -5.223
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.931  -1.225  -0.822  -1.271  -1.531   3.157   1.357   1.000   1.490   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.263  -0.174  -2.475   1.357   3.857   1.459   0.171   2.914
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.459   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.261  -0.166   0.962 -10.163   1.843   1.490   0.171  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.535  -2.481  -2.258   1.853  -5.223   1.759   2.914   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.320  -0.390   0.431  -0.597  -0.308  -0.204   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8501: real time    0.8522
    FORLOC:  cpu time    0.1439: real time    0.1442
    FORNL :  cpu time    3.5754: real time    3.5841
    STRESS:  cpu time   11.1691: real time   11.1963
    FORCOR:  cpu time    0.9046: real time    0.9068
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48332  7906.07274  6710.20552    47.98706   -19.45964   404.77078
  Hartree 11250.57339 11643.47834 10144.20222    73.15597   -57.63694   725.35953
  E(xc)    -741.38335  -743.56659  -741.59388    -0.17251     0.22488    -2.04129
  Local  -21224.45133-21724.19941-18969.98963  -126.29434    83.81621 -1191.02684
  n-local  -353.30596  -347.00355  -352.76829     0.53041    -0.60318     6.07305
  augment   305.53714   311.35437   306.13169     0.45539    -0.61108     5.34963
  Kinetic  2880.91816  2936.27247  2886.20342     4.34664    -5.72540    51.55567
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78993    -0.75293    -0.77025     0.00862     0.00485     0.04054
  in kB      -0.14699    -0.14011    -0.14333     0.00160     0.00090     0.00754
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.173E-02 0.262E-03 -.113E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.139E-02 -.325E-03 0.855E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.177E+01   -.325E-03 0.754E-03 -.114E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.174E-02 -.101E-02 -.163E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.543E-03 0.108E-03 0.559E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.405E-03 -.101E-02 0.606E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.508E-03 -.437E-03 -.812E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.375E-03 -.131E-03 0.603E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.682E-03 -.751E-04 -.401E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.565E-03 -.142E-03 0.526E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.781E-04 -.893E-03 -.863E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.722E-03 -.206E-04 0.461E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.755E-03 -.771E-05 -.827E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.604E-03 -.876E-03 -.603E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.359E-03 0.716E-03 -.658E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.103E+02 0.447E+02   0.685E-03 -.133E-02 -.747E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.346E-03 -.474E-04 0.305E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.285E-03 -.626E-03 -.163E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.109E-03 -.359E-03 -.467E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.870E-04 -.431E-03 0.173E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.282E-03 -.531E-04 -.183E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.274E-03 -.108E-03 0.200E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.448E-04 -.463E-03 -.718E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.388E-03 -.376E-03 -.831E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.313E-03 -.372E-04 -.338E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.223E-03 -.372E-03 -.260E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.108E-03 0.160E-03 -.356E-03
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.139E+01 0.288E+00   0.398E-12 0.341E-12 0.000E+00   -.201E+00 0.140E+01 -.283E+00   0.430E-02 -.713E-02 -.520E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001667     -0.005017     -0.011561
      9.43321     11.41925      9.27415         0.001997     -0.004889     -0.009756
     11.17089     10.08594     11.20853         0.001769     -0.001206     -0.005630
     10.78527      8.41986      8.15802        -0.008233      0.001301      0.006066
      8.01872      8.65475     10.88428        -0.000993     -0.004320     -0.003310
      9.86849      6.77369     10.15149        -0.004552      0.002031      0.002205
      8.07026      8.11469      8.19945        -0.000048     -0.000945      0.003355
     10.86514     11.27777      7.96453         0.000490      0.003696      0.003361
      8.00020     11.50185     10.58801         0.002425      0.003199     -0.000735
      8.16183     11.64147      7.87079         0.003200     -0.002495      0.004969
      9.95015     13.20856      9.68152        -0.006515     -0.000627     -0.004499
     12.55294      9.92499      9.84746        -0.000845     -0.000155      0.005036
      9.73974     10.27033     12.51300         0.006387      0.002691      0.006005
     12.06613     11.59334     11.95741        -0.000489     -0.002439     -0.000060
     11.92096      8.63025     12.18368         0.001486      0.001662      0.003078
     11.54747      8.22380      7.30798         0.006057     -0.004950     -0.006433
      7.14898      8.59676     11.64736        -0.001124     -0.007019      0.002664
     10.13536      5.70649     10.51851        -0.000327     -0.003385     -0.006157
      7.27000      7.83882      7.40687        -0.006506      0.002159     -0.004461
     11.65402     11.33235      7.11781         0.001738      0.003737      0.000146
      7.09587     11.68680     11.28807         0.000710      0.002293      0.003371
      7.39607     11.81042      7.01634         0.001288      0.004931      0.000413
     10.24505     14.30657      9.91004        -0.002483      0.003180     -0.002730
     13.48117      9.83841      9.15970         0.002933     -0.002420      0.003059
      9.00598     10.38922     13.40169        -0.001165      0.003900      0.005242
     12.63335     12.48466     12.43570        -0.001090      0.002335      0.000233
     12.38988      7.76207     12.79289         0.005557      0.002755      0.006131
 -----------------------------------------------------------------------------------
    total drift:                                0.000107      0.000467      0.000378


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549572 eV

  energy  without entropy=     -215.53549572  energy(sigma->0) =     -215.53549572
 
 d Force = 0.4672032E-05[-0.130E-05, 0.106E-04]  d Energy = 0.4938051E-05-0.266E-06
 d Force = 0.1582405E+00[ 0.158E+00, 0.158E+00]  d Ewald  = 0.1582405E+00 0.232E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2410: real time    1.2440


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  11/ 81
  Displacement:        2/  2
  Total:              22/162
    WAVPRE:  cpu time    0.3250: real time    0.3391
    FEWALD:  cpu time    0.0013: real time    0.0013
    ORTHCH:  cpu time    0.2696: real time    0.2707
     LOOP+:  cpu time   42.9530: real time   43.0907


--------------------------------------- Iteration     24(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7698: real time    0.7736
    SETDIJ:  cpu time    0.4675: real time    0.4686
     EDDAV:  cpu time    3.6949: real time    3.7039
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8522: real time    0.8543
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8043: real time    5.8204

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.8886444E-05  (-0.1091501E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705997 magnetization 

 Broyden mixing:
  rms(total) = 0.10447E-02    rms(broyden)= 0.10438E-02
  rms(prec ) = 0.10757E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93562991
  -Hartree energ DENC   =    -33038.45812709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39161338
  PAW double counting   =     16386.36663821   -16389.77185820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39776852
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548678 eV

  energy without entropy =     -215.53548678  energy(sigma->0) =     -215.53548678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7785: real time    0.7838
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7355: real time    0.7373
  RMM-DIIS:  cpu time    3.4705: real time    3.4805
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8483: real time    0.8508
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3407: real time    6.3618

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.9558644E-06  (-0.1995886E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706210 magnetization 

 Broyden mixing:
  rms(total) = 0.81275E-03    rms(broyden)= 0.81249E-03
  rms(prec ) = 0.83474E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2358
  1.2358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93562991
  -Hartree energ DENC   =    -33038.44043284
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39114683
  PAW double counting   =     16386.21149723   -16389.61697214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41474225
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548774 eV

  energy without entropy =     -215.53548774  energy(sigma->0) =     -215.53548774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7755: real time    0.7810
    SETDIJ:  cpu time    0.4692: real time    0.4704
    EDDIAG:  cpu time    0.7392: real time    0.7414
  RMM-DIIS:  cpu time    3.2835: real time    3.2926
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8506
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.1554: real time    6.1759

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.3412788E-06  (-0.1696193E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705566 magnetization 

 Broyden mixing:
  rms(total) = 0.41183E-03    rms(broyden)= 0.41136E-03
  rms(prec ) = 0.42919E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5538
  0.7209  2.3868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93562991
  -Hartree energ DENC   =    -33038.43167165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39059362
  PAW double counting   =     16386.06977093   -16389.47480446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42339127
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548740 eV

  energy without entropy =     -215.53548740  energy(sigma->0) =     -215.53548740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7774: real time    0.7824
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7403: real time    0.7422
  RMM-DIIS:  cpu time    3.2051: real time    3.2129
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8513
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.0814: real time    6.0994

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.3385176E-06  (-0.8433542E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706720 magnetization 

 Broyden mixing:
  rms(total) = 0.17460E-03    rms(broyden)= 0.17354E-03
  rms(prec ) = 0.19464E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2882
  2.4847  0.7373  0.6426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93562991
  -Hartree energ DENC   =    -33038.41609969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39022997
  PAW double counting   =     16385.89090513   -16389.29633918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43819871
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548706 eV

  energy without entropy =     -215.53548706  energy(sigma->0) =     -215.53548706


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7724
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    2.4797: real time    2.4857
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4739: real time    4.4879

 eigenvalue-minimisations  :   126
 total energy-change (2. order) : 0.6729169E-07  (-0.1357849E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706720 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93562991
  -Hartree energ DENC   =    -33038.41974911
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39030809
  PAW double counting   =     16385.88269876   -16389.28792245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43483772
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548699 eV

  energy without entropy =     -215.53548699  energy(sigma->0) =     -215.53548699


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2794       2 -85.2719       3 -85.2756       4 -62.1591       5 -62.1580
       6 -62.2175       7 -62.2192       8 -62.1561       9 -62.1530      10 -62.2119
      11 -62.2146      12 -62.1573      13 -62.1580      14 -62.2095      15 -62.2178
      16 -82.9685      17 -82.9711      18 -82.9359      19 -82.9368      20 -82.9663
      21 -82.9673      22 -82.9304      23 -82.9324      24 -82.9731      25 -82.9675
      26 -82.9291      27 -82.9348
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4712      2.00000
      4     -48.3147      2.00000
      5     -48.3115      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8811      2.00000
     11     -28.8759      2.00000
     12     -28.7710      2.00000
     13     -28.7688      2.00000
     14     -28.7633      2.00000
     15     -28.7601      2.00000
     16     -28.7439      2.00000
     17     -28.7396      2.00000
     18     -28.7360      2.00000
     19     -28.7302      2.00000
     20     -28.7282      2.00000
     21     -28.7259      2.00000
     22     -15.3672      2.00000
     23     -14.8580      2.00000
     24     -14.8550      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2089      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2823      2.00000
     37     -12.2808      2.00000
     38     -12.1516      2.00000
     39     -12.1493      2.00000
     40     -12.1457      2.00000
     41     -11.9676      2.00000
     42     -11.9393      2.00000
     43     -11.9340      2.00000
     44     -11.8219      2.00000
     45     -11.8199      2.00000
     46     -11.7694      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6502      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0913      2.00000
     62     -11.0716      2.00000
     63     -11.0372      2.00000
     64     -11.0358      2.00000
     65     -10.9300      2.00000
     66     -10.9250      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9814      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2076      2.00000
     77      -7.0223      2.00000
     78      -7.0191      2.00000
     79      -6.1561      2.00000
     80      -6.1457      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8171      0.00000
     84      -2.8115      0.00000
     85      -2.5883      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8713      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7365      0.00000
     96      -1.7289      0.00000
     97      -1.6574      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3166      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.490  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.393  -0.270  -0.274  -0.200  -0.506  -0.401
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.159   1.043   0.583   0.958   1.216  -1.932  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.224  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.274  -1.271  -1.270  -0.175   0.968 -10.166   1.855
 -0.047   0.026   0.033  -0.491   0.444   0.393   1.216   1.886   1.819  -1.271   4.654  -1.532  -2.475  -2.257   1.846  -5.225
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.224  -0.822  -1.270  -1.532   3.158   1.356   1.000   1.488   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.356   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.257   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.490  -0.506  -1.260  -0.167   0.962 -10.166   1.846   1.488   0.172  -1.217  13.034  -2.318
  0.042  -0.024  -0.029   0.512  -0.436  -0.401  -1.536  -2.480  -2.257   1.855  -5.225   1.759   2.913   2.581  -2.318   7.048
  0.005   0.002   0.002  -0.163  -0.053  -0.065   0.450   0.321  -0.390   0.432  -0.598  -0.307  -0.205   0.282  -0.381   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.552   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.533   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8501: real time    0.8522
    FORLOC:  cpu time    0.1443: real time    0.1446
    FORNL :  cpu time    3.5751: real time    3.5839
    STRESS:  cpu time   11.1808: real time   11.2080
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.55486  7906.17020  6710.19936    48.02339   -19.51358   404.85140
  Hartree 11250.67230 11643.51912 10144.22580    73.17213   -57.67614   725.35638
  E(xc)    -741.38114  -743.56392  -741.59133    -0.17256     0.22507    -2.04113
  Local  -21224.64389-21724.32480-18970.02434  -126.34220    83.90936 -1191.07570
  n-local  -353.29284  -347.00113  -352.75747     0.52984    -0.60336     6.06348
  augment   305.53702   311.35325   306.13284     0.45417    -0.61084     5.34921
  Kinetic  2880.91117  2936.25691  2886.18693     4.34937    -5.73243    51.55651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80381    -0.75168    -0.78952     0.01415    -0.00192     0.06016
  in kB      -0.14958    -0.13988    -0.14692     0.00263    -0.00036     0.01119
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.869E+00 0.216E+01 0.692E+00   0.142E-03 0.816E-03 0.862E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.238E-03 0.116E-02 0.719E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.569E-01 -.178E+01   0.206E-03 0.100E-02 0.675E-03
   -.703E+02 0.161E+03 0.180E+03   0.588E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.589E-03 0.733E-03 0.123E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.348E-03 0.165E-03 0.470E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.195E-04 -.459E-03 0.468E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.614E-03 -.391E-04 -.135E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.124E-03 0.389E-03 0.344E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.145E-03 0.132E-03 -.205E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.577E-04 0.170E-03 0.232E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.237E-04 -.204E-03 0.669E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.185E-03 0.317E-03 0.530E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.281E-03 0.886E-04 -.138E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.249E-03 -.274E-03 -.161E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.128E-03 0.387E-03 -.475E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.400E+02 0.104E+02 0.447E+02   0.159E-02 0.369E-03 -.103E-02
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.617E-04 0.932E-04 0.361E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.128E-03 -.233E-03 0.450E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.511E-03 0.323E-04 0.110E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.886E-04 0.590E-03 0.405E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.763E-04 0.692E-04 0.242E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.888E-04 0.162E-03 0.123E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.115E-04 -.108E-03 0.760E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.768E-05 0.459E-03 0.570E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.108E-03 0.652E-04 -.661E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.105E-03 -.590E-04 -.691E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.494E-04 0.120E-03 0.830E-04
 -----------------------------------------------------------------------------------------------
   0.173E+00 -.142E+01 0.283E+00   0.625E-12 0.512E-12 -.284E-12   -.172E+00 0.141E+01 -.289E+00   -.339E-03 0.594E-02 0.581E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001792     -0.002433     -0.008388
      9.43321     11.41925      9.27415         0.002041     -0.004987     -0.009381
     11.17089     10.08594     11.20853         0.001411     -0.001043     -0.005682
     10.78527      8.42036      8.15852         0.021354     -0.010253     -0.031106
      8.01872      8.65475     10.88428        -0.002880     -0.004693     -0.002115
      9.86849      6.77369     10.15149        -0.004742      0.001357      0.001989
      8.07026      8.11469      8.19945        -0.000183     -0.001460      0.002817
     10.86514     11.27777      7.96453         0.001033      0.003954      0.002638
      8.00020     11.50185     10.58801         0.002085      0.003415     -0.000587
      8.16183     11.64147      7.87079         0.002845     -0.002354      0.004578
      9.95015     13.20856      9.68152        -0.006452     -0.000434     -0.004416
     12.55294      9.92499      9.84746        -0.000005     -0.000133      0.004707
      9.73974     10.27033     12.51300         0.006267      0.002753      0.006401
     12.06613     11.59334     11.95741        -0.000427     -0.002275     -0.000003
     11.92096      8.63025     12.18368         0.001745      0.001325      0.003418
     11.54747      8.22380      7.30798        -0.021691      0.004225      0.026567
      7.14898      8.59676     11.64736        -0.001026     -0.006893      0.002722
     10.13536      5.70649     10.51851        -0.000257     -0.003034     -0.006231
      7.27000      7.83882      7.40687        -0.006247      0.002333     -0.004249
     11.65402     11.33235      7.11781         0.001386      0.003810      0.000553
      7.09587     11.68680     11.28807         0.000925      0.002224      0.003246
      7.39607     11.81042      7.01634         0.001498      0.004905      0.000704
     10.24505     14.30657      9.91004        -0.002581      0.002967     -0.002764
     13.48117      9.83841      9.15970         0.002585     -0.002311      0.003418
      9.00598     10.38922     13.40169        -0.001045      0.003883      0.005026
     12.63335     12.48466     12.43570        -0.001243      0.002139      0.000161
     12.38988      7.76207     12.79289         0.005396      0.003014      0.005979
 -----------------------------------------------------------------------------------
    total drift:                                0.000561     -0.000330     -0.000431


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548699 eV

  energy  without entropy=     -215.53548699  energy(sigma->0) =     -215.53548699
 
 d Force =-0.8498080E-05[-0.207E-04, 0.368E-05]  d Energy =-0.8733226E-05 0.235E-06
 d Force =-0.1628489E+00[-0.163E+00,-0.163E+00]  d Ewald  =-0.1628489E+00-0.659E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2362: real time    1.2392


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  12/ 81
  Displacement:        1/  2
  Total:              23/162
    WAVPRE:  cpu time    0.2912: real time    0.8507
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2698: real time    0.2705
     LOOP+:  cpu time   48.1518: real time   48.8521


--------------------------------------- Iteration     25(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7714
    SETDIJ:  cpu time    0.4681: real time    0.4693
     EDDAV:  cpu time    3.6994: real time    3.7084
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8504: real time    0.8525
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8054: real time    5.8216

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1573862E-05  (-0.2255107E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708998 magnetization 

 Broyden mixing:
  rms(total) = 0.16641E-02    rms(broyden)= 0.16628E-02
  rms(prec ) = 0.17120E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76828699
  -Hartree energ DENC   =    -33038.19781831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177713
  PAW double counting   =     16385.88379654   -16389.28903309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49088026
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548548 eV

  energy without entropy =     -215.53548548  energy(sigma->0) =     -215.53548548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7751: real time    0.7803
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7354: real time    0.7372
  RMM-DIIS:  cpu time    3.6591: real time    3.6680
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8488: real time    0.8508
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.5264: real time    6.5457

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2497058E-05  (-0.4808597E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710007 magnetization 

 Broyden mixing:
  rms(total) = 0.13604E-02    rms(broyden)= 0.13602E-02
  rms(prec ) = 0.13939E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0752
  1.0752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76828699
  -Hartree energ DENC   =    -33038.22099549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39253887
  PAW double counting   =     16386.12127964   -16389.52609740
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46888611
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548798 eV

  energy without entropy =     -215.53548798  energy(sigma->0) =     -215.53548798


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7703: real time    0.7758
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7366: real time    0.7387
  RMM-DIIS:  cpu time    3.4384: real time    3.4472
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8508
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3023: real time    6.3221

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1030643E-05  (-0.3474170E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709866 magnetization 

 Broyden mixing:
  rms(total) = 0.72366E-03    rms(broyden)= 0.72338E-03
  rms(prec ) = 0.74751E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5844
  0.7363  2.4326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76828699
  -Hartree energ DENC   =    -33038.23891978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39344555
  PAW double counting   =     16386.31332548   -16389.71814386
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45186685
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548695 eV

  energy without entropy =     -215.53548695  energy(sigma->0) =     -215.53548695


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7696
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7373: real time    0.7391
  RMM-DIIS:  cpu time    3.4142: real time    3.4226
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8509
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.2749: real time    6.2919

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.4438007E-06  (-0.2737448E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708810 magnetization 

 Broyden mixing:
  rms(total) = 0.32402E-03    rms(broyden)= 0.32342E-03
  rms(prec ) = 0.36237E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2777
  2.5070  0.7448  0.5813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76828699
  -Hartree energ DENC   =    -33038.26158877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39422398
  PAW double counting   =     16386.60330979   -16390.00759409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43050994
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548651 eV

  energy without entropy =     -215.53548651  energy(sigma->0) =     -215.53548651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7650: real time    0.7696
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7375: real time    0.7393
  RMM-DIIS:  cpu time    2.8037: real time    2.8105
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8491: real time    0.8512
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.6645: real time    5.6810

 eigenvalue-minimisations  :   145
 total energy-change (2. order) : 0.2899797E-06  (-0.3966096E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709420 magnetization 

 Broyden mixing:
  rms(total) = 0.13395E-03    rms(broyden)= 0.13257E-03
  rms(prec ) = 0.14555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2364
  2.2852  1.2939  0.8789  0.4876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76828699
  -Hartree energ DENC   =    -33038.25770650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39408483
  PAW double counting   =     16386.61541933   -16390.01983860
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43411778
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548622 eV

  energy without entropy =     -215.53548622  energy(sigma->0) =     -215.53548622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     25(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7655: real time    0.7712
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7381: real time    0.7403
  RMM-DIIS:  cpu time    2.6067: real time    2.6138
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.5979: real time    4.6141

 eigenvalue-minimisations  :   137
 total energy-change (2. order) : 0.4809408E-07  (-0.1998545E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709420 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76828699
  -Hartree energ DENC   =    -33038.25387699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39387060
  PAW double counting   =     16386.61244235   -16390.01682738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43776726
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548617 eV

  energy without entropy =     -215.53548617  energy(sigma->0) =     -215.53548617


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2785       2 -85.2716       3 -85.2750       4 -62.1606       5 -62.1578
       6 -62.2164       7 -62.2187       8 -62.1560       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1570      13 -62.1574      14 -62.2089      15 -62.2172
      16 -82.9760      17 -82.9707      18 -82.9350      19 -82.9365      20 -82.9663
      21 -82.9668      22 -82.9301      23 -82.9320      24 -82.9729      25 -82.9669
      26 -82.9286      27 -82.9342
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5959     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4708      2.00000
      4     -48.3139      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8842      2.00000
     11     -28.8774      2.00000
     12     -28.7753      2.00000
     13     -28.7694      2.00000
     14     -28.7650      2.00000
     15     -28.7615      2.00000
     16     -28.7434      2.00000
     17     -28.7393      2.00000
     18     -28.7358      2.00000
     19     -28.7297      2.00000
     20     -28.7280      2.00000
     21     -28.7255      2.00000
     22     -15.3664      2.00000
     23     -14.8574      2.00000
     24     -14.8544      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2637      2.00000
     28     -14.2603      2.00000
     29     -14.2083      2.00000
     30     -14.2060      2.00000
     31     -14.1847      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4632      2.00000
     35     -12.4461      2.00000
     36     -12.2828      2.00000
     37     -12.2807      2.00000
     38     -12.1529      2.00000
     39     -12.1492      2.00000
     40     -12.1467      2.00000
     41     -11.9671      2.00000
     42     -11.9398      2.00000
     43     -11.9340      2.00000
     44     -11.8224      2.00000
     45     -11.8196      2.00000
     46     -11.7690      2.00000
     47     -11.7670      2.00000
     48     -11.7590      2.00000
     49     -11.7445      2.00000
     50     -11.7100      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3571      2.00000
     57     -11.3539      2.00000
     58     -11.3353      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0921      2.00000
     62     -11.0726      2.00000
     63     -11.0380      2.00000
     64     -11.0368      2.00000
     65     -10.9311      2.00000
     66     -10.9265      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9808      2.00000
     73      -7.9700      2.00000
     74      -7.4808      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0216      2.00000
     78      -7.0186      2.00000
     79      -6.1554      2.00000
     80      -6.1450      2.00000
     81      -6.1163      2.00000
     82      -3.4000      0.00000
     83      -2.8167      0.00000
     84      -2.8103      0.00000
     85      -2.5876      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2065      0.00000
     89      -2.0750      0.00000
     90      -1.9617      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7356      0.00000
     96      -1.7286      0.00000
     97      -1.6569      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1887      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.443  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.506   0.394  -0.270  -0.274  -0.200  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.529  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.506   0.958   0.147  -0.654   8.268  -1.267  -1.270  -0.175   0.969 -10.160   1.851
 -0.047   0.026   0.033  -0.491   0.443   0.394   1.217   1.886   1.819  -1.267   4.652  -1.532  -2.474  -2.258   1.841  -5.222
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.156   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.529  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.969  -2.258   1.000   1.458   3.498  -1.217   2.582
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.505  -1.260  -0.167   0.963 -10.160   1.841   1.488   0.172  -1.217  13.026  -2.313
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.851  -5.222   1.760   2.913   2.582  -2.313   7.044
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.430  -0.596  -0.307  -0.205   0.282  -0.379   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8481: real time    0.8505
    FORLOC:  cpu time    0.1442: real time    0.1446
    FORNL :  cpu time    3.5765: real time    3.5864
    STRESS:  cpu time   11.1639: real time   11.1950
    FORCOR:  cpu time    0.9024: real time    0.9050
    FORHAR:  cpu time    0.3181: real time    0.3189
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47153  7906.01324  6710.27231    47.95812   -19.41600   404.75539
  Hartree 11250.55991 11643.40936 10144.28808    73.17459   -57.64887   725.35539
  E(xc)    -741.38474  -743.56782  -741.59566    -0.17277     0.22513    -2.04121
  Local  -21224.41179-21724.06381-18970.13705  -126.29414    83.79655 -1191.01625
  n-local  -353.31675  -347.00937  -352.77620     0.53362    -0.60489     6.07961
  augment   305.53831   311.35525   306.13176     0.45467    -0.61124     5.34877
  Kinetic  2880.92529  2936.27527  2886.22021     4.35105    -5.73101    51.54885
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77954    -0.74919    -0.75785     0.00513     0.00967     0.03056
  in kB      -0.14506    -0.13941    -0.14102     0.00095     0.00180     0.00569
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.873E+00 0.216E+01 0.683E+00   0.286E-04 -.338E-03 -.508E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.691E-04 -.724E-03 -.382E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.552E-01 -.177E+01   -.266E-03 -.652E-03 -.481E-03
   -.699E+02 0.161E+03 0.180E+03   0.583E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.746E-04 -.199E-03 -.318E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.279E-03 -.770E-04 -.305E-03
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.539E-04 0.355E-03 -.405E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.468E-03 0.869E-05 -.278E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.191E-03 -.335E-03 -.377E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.124E-03 -.108E-03 0.767E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.478E-04 -.129E-03 -.224E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.258E-04 0.150E-03 -.335E-04
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.166E-05 -.228E-03 -.323E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.114E-03 -.763E-04 -.303E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.190E-04 0.381E-05 -.125E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.355E-04 -.695E-04 -.126E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.831E-03 -.230E-03 0.228E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.169E-03 -.613E-06 -.185E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.114E-03 0.283E-03 -.468E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.537E-03 -.105E-04 -.145E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.982E-04 -.576E-03 -.442E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.785E-05 -.788E-04 -.143E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.932E-04 -.141E-03 -.144E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.207E-04 0.632E-04 -.563E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.744E-04 -.397E-03 -.514E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.396E-04 -.444E-04 -.683E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.143E-04 0.413E-05 0.109E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.195E-04 -.196E-04 -.103E-03
 -----------------------------------------------------------------------------------------------
   0.218E+00 -.143E+01 0.296E+00   0.341E-12 0.284E-12 -.568E-12   -.219E+00 0.143E+01 -.290E+00   0.407E-03 -.356E-02 -.538E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001755     -0.001651     -0.014758
      9.43321     11.41925      9.27415         0.002105     -0.004733     -0.009960
     11.17089     10.08594     11.20853         0.001980     -0.001180     -0.005640
     10.78527      8.42036      8.15752        -0.028049      0.000918      0.032116
      8.01872      8.65475     10.88428         0.000760     -0.005289     -0.004249
      9.86849      6.77369     10.15149        -0.003888      0.002931      0.000921
      8.07026      8.11469      8.19945         0.000649     -0.001548      0.004152
     10.86514     11.27777      7.96453         0.000168      0.003916      0.003733
      8.00020     11.50185     10.58801         0.002341      0.003122     -0.000617
      8.16183     11.64147      7.87079         0.003033     -0.002464      0.004855
      9.95015     13.20856      9.68152        -0.006441     -0.000558     -0.004361
     12.55294      9.92499      9.84746        -0.001222     -0.000185      0.005352
      9.73974     10.27033     12.51300         0.006419      0.002562      0.006013
     12.06613     11.59334     11.95741        -0.000468     -0.002192     -0.000032
     11.92096      8.63025     12.18368         0.001316      0.001508      0.002954
     11.54747      8.22380      7.30798         0.023572     -0.007442     -0.027971
      7.14898      8.59676     11.64736        -0.001433     -0.006831      0.002684
     10.13536      5.70649     10.51851        -0.000380     -0.004009     -0.005743
      7.27000      7.83882      7.40687        -0.006893      0.002244     -0.004765
     11.65402     11.33235      7.11781         0.002084      0.003857     -0.000229
      7.09587     11.68680     11.28807         0.000720      0.002319      0.003339
      7.39607     11.81042      7.01634         0.001306      0.004946      0.000420
     10.24505     14.30657      9.91004        -0.002505      0.003183     -0.002776
     13.48117      9.83841      9.15970         0.003226     -0.002477      0.002806
      9.00598     10.38922     13.40169        -0.001237      0.003938      0.005301
     12.63335     12.48466     12.43570        -0.001026      0.002360      0.000277
     12.38988      7.76207     12.79289         0.005618      0.002755      0.006179
 -----------------------------------------------------------------------------------
    total drift:                                0.000148      0.000169      0.000480


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548617 eV

  energy  without entropy=     -215.53548617  energy(sigma->0) =     -215.53548617
 
 d Force =-0.5046233E-06[-0.321E-04, 0.311E-04]  d Energy =-0.8220304E-06 0.317E-06
 d Force = 0.1673429E+00[ 0.167E+00, 0.167E+00]  d Ewald  = 0.1673429E+00 0.504E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2361: real time    1.2399


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  12/ 81
  Displacement:        2/  2
  Total:              24/162
    WAVPRE:  cpu time    0.3254: real time    0.3418
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   54.4838: real time   54.6621


--------------------------------------- Iteration     26(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7708
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.6814: real time    3.6904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8522
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.7879: real time    5.8037

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1140288E-05  (-0.1130585E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706567 magnetization 

 Broyden mixing:
  rms(total) = 0.12649E-02    rms(broyden)= 0.12640E-02
  rms(prec ) = 0.12954E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94132341
  -Hartree energ DENC   =    -33038.48428613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39246989
  PAW double counting   =     16386.62779309   -16390.03213757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37903328
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548508 eV

  energy without entropy =     -215.53548508  energy(sigma->0) =     -215.53548508


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7698: real time    0.7727
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    3.5967: real time    3.6054
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4619: real time    6.4786

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1162305E-05  (-0.2587234E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705725 magnetization 

 Broyden mixing:
  rms(total) = 0.11143E-02    rms(broyden)= 0.11141E-02
  rms(prec ) = 0.11366E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8506
  0.8506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94132341
  -Hartree energ DENC   =    -33038.45937082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39169096
  PAW double counting   =     16386.38673102   -16389.79158402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40266231
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548624 eV

  energy without entropy =     -215.53548624  energy(sigma->0) =     -215.53548624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7666: real time    0.7718
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    3.2670: real time    3.2749
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8517
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1335: real time    6.1518

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.4437134E-06  (-0.1393060E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705606 magnetization 

 Broyden mixing:
  rms(total) = 0.67423E-03    rms(broyden)= 0.67394E-03
  rms(prec ) = 0.68862E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5362
  0.7501  2.3223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94132341
  -Hartree energ DENC   =    -33038.44609713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39097006
  PAW double counting   =     16386.23003420   -16389.63480666
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41529519
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548580 eV

  energy without entropy =     -215.53548580  energy(sigma->0) =     -215.53548580


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7646: real time    0.7700
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    3.3744: real time    3.3827
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8512
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.2351: real time    6.2537

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.2920206E-07  (-0.1850248E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706938 magnetization 

 Broyden mixing:
  rms(total) = 0.27638E-03    rms(broyden)= 0.27568E-03
  rms(prec ) = 0.30797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2785
  2.4740  0.7722  0.5892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94132341
  -Hartree energ DENC   =    -33038.42015847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39004683
  PAW double counting   =     16385.89763921   -16389.30301172
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43971053
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548577 eV

  energy without entropy =     -215.53548577  energy(sigma->0) =     -215.53548577


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7696
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7432: real time    0.7450
  RMM-DIIS:  cpu time    2.6896: real time    2.6962
    ORTHCH:  cpu time    0.0197: real time    0.0198
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.5593: real time    5.5752

 eigenvalue-minimisations  :   140
 total energy-change (2. order) : 0.1034568E-06  (-0.3204212E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706179 magnetization 

 Broyden mixing:
  rms(total) = 0.11096E-03    rms(broyden)= 0.10930E-03
  rms(prec ) = 0.11900E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2213
  2.2858  1.1850  0.9262  0.4884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94132341
  -Hartree energ DENC   =    -33038.42431337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39018558
  PAW double counting   =     16385.87668414   -16389.28187883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43587212
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548566 eV

  energy without entropy =     -215.53548566  energy(sigma->0) =     -215.53548566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7711
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    2.3810: real time    2.3879
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3741: real time    4.3899

 eigenvalue-minimisations  :   123
 total energy-change (2. order) :-0.6333721E-07  (-0.1110232E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706179 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94132341
  -Hartree energ DENC   =    -33038.42798055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39038692
  PAW double counting   =     16385.88130698   -16389.28651081
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43239719
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548573 eV

  energy without entropy =     -215.53548573  energy(sigma->0) =     -215.53548573


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2794       2 -85.2719       3 -85.2756       4 -62.1599       5 -62.1570
       6 -62.2175       7 -62.2192       8 -62.1563       9 -62.1528      10 -62.2119
      11 -62.2146      12 -62.1575      13 -62.1579      14 -62.2095      15 -62.2178
      16 -82.9722      17 -82.9668      18 -82.9359      19 -82.9368      20 -82.9666
      21 -82.9671      22 -82.9304      23 -82.9324      24 -82.9733      25 -82.9673
      26 -82.9291      27 -82.9348
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4712      2.00000
      4     -48.3147      2.00000
      5     -48.3115      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8818      2.00000
     11     -28.8750      2.00000
     12     -28.7719      2.00000
     13     -28.7690      2.00000
     14     -28.7627      2.00000
     15     -28.7594      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7359      2.00000
     19     -28.7301      2.00000
     20     -28.7282      2.00000
     21     -28.7259      2.00000
     22     -15.3672      2.00000
     23     -14.8580      2.00000
     24     -14.8550      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2089      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2823      2.00000
     37     -12.2808      2.00000
     38     -12.1516      2.00000
     39     -12.1493      2.00000
     40     -12.1457      2.00000
     41     -11.9676      2.00000
     42     -11.9392      2.00000
     43     -11.9340      2.00000
     44     -11.8219      2.00000
     45     -11.8199      2.00000
     46     -11.7694      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3567      2.00000
     57     -11.3539      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0913      2.00000
     62     -11.0716      2.00000
     63     -11.0372      2.00000
     64     -11.0358      2.00000
     65     -10.9299      2.00000
     66     -10.9248      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9814      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2076      2.00000
     77      -7.0222      2.00000
     78      -7.0192      2.00000
     79      -6.1561      2.00000
     80      -6.1457      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8172      0.00000
     84      -2.8115      0.00000
     85      -2.5883      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2071      0.00000
     89      -2.0757      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8713      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7365      0.00000
     96      -1.7289      0.00000
     97      -1.6573      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3166      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.246  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.932  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.224  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.655   1.819  -0.822  -1.262  -2.126   0.965  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.655   8.274  -1.270  -1.270  -0.175   0.970 -10.166   1.854
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.270   4.653  -1.532  -2.475  -2.258   1.845  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.224  -0.822  -1.270  -1.532   3.157   1.356   1.000   1.488   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.356   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.246  -0.200  -0.824  -1.265  -2.126   0.970  -2.258   1.000   1.458   3.500  -1.219   2.582
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.505  -1.260  -0.167   0.965 -10.166   1.845   1.488   0.172  -1.219  13.033  -2.317
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.854  -5.224   1.759   2.913   2.582  -2.317   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.391   0.432  -0.597  -0.308  -0.204   0.282  -0.381   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.552   0.000   2.524
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8532: real time    0.8553
    FORLOC:  cpu time    0.1434: real time    0.1438
    FORNL :  cpu time    3.5769: real time    3.5857
    STRESS:  cpu time   11.1859: real time   11.2132
    FORCOR:  cpu time    0.9023: real time    0.9045
    FORHAR:  cpu time    0.3172: real time    0.3180
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47068  7906.18414  6710.27530    47.95576   -19.44033   404.85980
  Hartree 11250.58685 11643.51875 10144.31642    73.16295   -57.66142   725.35807
  E(xc)    -741.38089  -743.56399  -741.59180    -0.17269     0.22518    -2.04111
  Local  -21224.46952-21724.33666-18970.19916  -126.27508    83.83073 -1191.08434
  n-local  -353.29472  -347.00112  -352.75441     0.53123    -0.60448     6.06322
  augment   305.53802   311.35302   306.13156     0.45453    -0.61132     5.34913
  Kinetic  2880.90082  2936.25570  2886.19587     4.34996    -5.73247    51.55604
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81006    -0.75148    -0.78753     0.00665     0.00589     0.06081
  in kB      -0.15074    -0.13984    -0.14655     0.00124     0.00110     0.01132
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.876E+00 0.216E+01 0.686E+00   0.441E-03 0.581E-03 0.964E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.278E-03 0.498E-03 0.139E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.569E-01 -.178E+01   0.278E-03 0.611E-03 0.125E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.120E-03 0.114E-03 0.969E-04
   0.192E+03 0.140E+03 -.817E+02   -.179E+03 -.139E+03 0.700E+02   -.133E+02 -.968E+00 0.116E+02   0.249E-03 0.174E-03 0.211E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.190E-03 -.228E-03 0.966E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.478E-04 0.320E-04 -.176E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.184E-03 0.198E-03 0.261E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.362E-03 0.203E-03 -.219E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.214E-03 0.869E-04 0.186E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.227E-04 -.230E-03 -.150E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.254E-04 0.132E-03 0.154E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.235E-03 0.162E-03 -.206E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.166E-04 0.336E-04 0.785E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.119E-03 0.411E-04 0.736E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.618E-03 0.195E-04 -.351E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.146E-03 0.233E-03 0.515E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.251E-03 -.274E-03 0.106E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.653E-04 0.151E-04 -.260E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.293E-04 0.272E-03 0.158E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.307E-03 0.374E-03 -.108E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.856E-04 0.106E-03 0.277E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.253E-04 -.838E-04 0.316E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.759E-04 0.174E-03 0.209E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.355E-03 0.268E-03 0.241E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.719E-05 0.171E-04 -.396E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.948E-04 0.116E-04 0.281E-04
 -----------------------------------------------------------------------------------------------
   0.191E+00 -.142E+01 0.265E+00   0.739E-12 0.455E-12 -.114E-12   -.195E+00 0.142E+01 -.267E+00   0.384E-02 0.354E-02 0.120E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471         0.001492     -0.002396     -0.011716
      9.43321     11.41925      9.27415         0.002347     -0.004983     -0.009696
     11.17089     10.08594     11.20853         0.001666     -0.001063     -0.005944
     10.78527      8.42036      8.15802        -0.002265     -0.004697     -0.001282
      8.01922      8.65475     10.88428        -0.033721     -0.006179      0.021932
      9.86849      6.77369     10.15149        -0.003936      0.001304      0.001151
      8.07026      8.11469      8.19945        -0.000399     -0.001488      0.003146
     10.86514     11.27777      7.96453         0.000620      0.004061      0.003067
      8.00020     11.50185     10.58801         0.001568      0.003388     -0.000159
      8.16183     11.64147      7.87079         0.002793     -0.002354      0.004608
      9.95015     13.20856      9.68152        -0.006472     -0.000423     -0.004384
     12.55294      9.92499      9.84746        -0.000413     -0.000112      0.004960
      9.73974     10.27033     12.51300         0.005940      0.002793      0.006866
     12.06613     11.59334     11.95741        -0.000414     -0.002208      0.000035
     11.92096      8.63025     12.18368         0.001753      0.001237      0.003477
     11.54747      8.22380      7.30798         0.001070     -0.001624     -0.000677
      7.14898      8.59676     11.64736         0.027081     -0.005108     -0.020346
     10.13536      5.70649     10.51851        -0.000509     -0.002992     -0.005982
      7.27000      7.83882      7.40687        -0.006311      0.002355     -0.004194
     11.65402     11.33235      7.11781         0.001679      0.003781      0.000250
      7.09587     11.68680     11.28807         0.001282      0.002193      0.002950
      7.39607     11.81042      7.01634         0.001527      0.004897      0.000677
     10.24505     14.30657      9.91004        -0.002554      0.002954     -0.002792
     13.48117      9.83841      9.15970         0.002761     -0.002402      0.003190
      9.00598     10.38922     13.40169        -0.000768      0.003912      0.004801
     12.63335     12.48466     12.43570        -0.001223      0.002109      0.000126
     12.38988      7.76207     12.79289         0.005405      0.003044      0.005936
 -----------------------------------------------------------------------------------
    total drift:                                0.000116     -0.000138     -0.000067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548573 eV

  energy  without entropy=     -215.53548573  energy(sigma->0) =     -215.53548573
 
 d Force =-0.5318496E-06[-0.175E-04, 0.164E-04]  d Energy =-0.4429239E-06-0.889E-07
 d Force =-0.1730364E+00[-0.173E+00,-0.173E+00]  d Ewald  =-0.1730364E+00-0.100E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2366: real time    1.2397


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  13/ 81
  Displacement:        1/  2
  Total:              25/162
    WAVPRE:  cpu time    0.3291: real time    0.3392
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2704: real time    0.2710
     LOOP+:  cpu time   53.9003: real time   54.0589


--------------------------------------- Iteration     27(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7681: real time    0.7715
    SETDIJ:  cpu time    0.4678: real time    0.4689
     EDDAV:  cpu time    3.6961: real time    3.7051
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8514
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8017: real time    5.8174

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3734567E-06  (-0.2278195E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709119 magnetization 

 Broyden mixing:
  rms(total) = 0.17019E-02    rms(broyden)= 0.17006E-02
  rms(prec ) = 0.17513E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76260057
  -Hartree energ DENC   =    -33038.19089467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39180968
  PAW double counting   =     16385.86880398   -16389.27407692
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49211419
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548604 eV

  energy without entropy =     -215.53548604  energy(sigma->0) =     -215.53548604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7709: real time    0.7766
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7390: real time    0.7413
  RMM-DIIS:  cpu time    3.6605: real time    3.6710
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8521
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.5284: real time    6.5504

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2268913E-05  (-0.4912808E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709873 magnetization 

 Broyden mixing:
  rms(total) = 0.13791E-02    rms(broyden)= 0.13789E-02
  rms(prec ) = 0.14134E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1183
  1.1183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76260057
  -Hartree energ DENC   =    -33038.21644859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39260672
  PAW double counting   =     16386.11632667   -16389.52104025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46791895
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548831 eV

  energy without entropy =     -215.53548831  energy(sigma->0) =     -215.53548831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7745
    SETDIJ:  cpu time    0.4690: real time    0.4705
    EDDIAG:  cpu time    0.7389: real time    0.7410
  RMM-DIIS:  cpu time    3.4258: real time    3.4350
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8519
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2920: real time    6.3127

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.1035176E-05  (-0.3753302E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709992 magnetization 

 Broyden mixing:
  rms(total) = 0.71567E-03    rms(broyden)= 0.71538E-03
  rms(prec ) = 0.74113E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5865
  0.7295  2.4434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76260057
  -Hartree energ DENC   =    -33038.23358630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39352258
  PAW double counting   =     16386.32099255   -16389.72583270
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45156950
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548727 eV

  energy without entropy =     -215.53548727  energy(sigma->0) =     -215.53548727


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7666: real time    0.7724
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7392: real time    0.7415
  RMM-DIIS:  cpu time    3.4486: real time    3.4582
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8511
    MIXING:  cpu time    0.0223: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    6.3123: real time    6.3336

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.3340247E-06  (-0.2688465E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708760 magnetization 

 Broyden mixing:
  rms(total) = 0.31868E-03    rms(broyden)= 0.31807E-03
  rms(prec ) = 0.35679E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2784
  2.5068  0.7390  0.5893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76260057
  -Hartree energ DENC   =    -33038.25657567
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39425805
  PAW double counting   =     16386.61636758   -16390.02062735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42989564
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548694 eV

  energy without entropy =     -215.53548694  energy(sigma->0) =     -215.53548694


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7664: real time    0.7718
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7392: real time    0.7414
  RMM-DIIS:  cpu time    2.8266: real time    2.8346
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8499: real time    0.8524
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.6913: real time    5.7107

 eigenvalue-minimisations  :   147
 total energy-change (2. order) : 0.3092537E-06  (-0.3968010E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709462 magnetization 

 Broyden mixing:
  rms(total) = 0.13468E-03    rms(broyden)= 0.13331E-03
  rms(prec ) = 0.14693E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2369
  2.2829  1.3060  0.8687  0.4899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76260057
  -Hartree energ DENC   =    -33038.25206396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39411557
  PAW double counting   =     16386.62609230   -16390.03053322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43408342
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548663 eV

  energy without entropy =     -215.53548663  energy(sigma->0) =     -215.53548663


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     27(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7675: real time    0.7729
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7413: real time    0.7432
  RMM-DIIS:  cpu time    2.5279: real time    2.5341
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.5237: real time    4.5383

 eigenvalue-minimisations  :   134
 total energy-change (2. order) : 0.1824810E-07  (-0.1940080E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709462 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76260057
  -Hartree energ DENC   =    -33038.24811111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39391022
  PAW double counting   =     16386.62243296   -16390.02685637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43784840
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548661 eV

  energy without entropy =     -215.53548661  energy(sigma->0) =     -215.53548661


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2716       3 -85.2750       4 -62.1596       5 -62.1588
       6 -62.2164       7 -62.2187       8 -62.1558       9 -62.1527      10 -62.2115
      11 -62.2142      12 -62.1569      13 -62.1575      14 -62.2089      15 -62.2172
      16 -82.9719      17 -82.9749      18 -82.9351      19 -82.9365      20 -82.9661
      21 -82.9670      22 -82.9300      23 -82.9320      24 -82.9727      25 -82.9671
      26 -82.9285      27 -82.9342
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5964     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4708      2.00000
      4     -48.3139      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8835      2.00000
     11     -28.8782      2.00000
     12     -28.7739      2.00000
     13     -28.7697      2.00000
     14     -28.7661      2.00000
     15     -28.7615      2.00000
     16     -28.7435      2.00000
     17     -28.7393      2.00000
     18     -28.7358      2.00000
     19     -28.7298      2.00000
     20     -28.7279      2.00000
     21     -28.7255      2.00000
     22     -15.3664      2.00000
     23     -14.8574      2.00000
     24     -14.8544      2.00000
     25     -14.3884      2.00000
     26     -14.2674      2.00000
     27     -14.2637      2.00000
     28     -14.2603      2.00000
     29     -14.2083      2.00000
     30     -14.2060      2.00000
     31     -14.1847      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4632      2.00000
     35     -12.4461      2.00000
     36     -12.2828      2.00000
     37     -12.2807      2.00000
     38     -12.1529      2.00000
     39     -12.1493      2.00000
     40     -12.1466      2.00000
     41     -11.9671      2.00000
     42     -11.9399      2.00000
     43     -11.9340      2.00000
     44     -11.8224      2.00000
     45     -11.8196      2.00000
     46     -11.7690      2.00000
     47     -11.7670      2.00000
     48     -11.7589      2.00000
     49     -11.7445      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3571      2.00000
     57     -11.3538      2.00000
     58     -11.3353      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0921      2.00000
     62     -11.0726      2.00000
     63     -11.0380      2.00000
     64     -11.0369      2.00000
     65     -10.9311      2.00000
     66     -10.9266      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9808      2.00000
     73      -7.9700      2.00000
     74      -7.4808      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0216      2.00000
     78      -7.0186      2.00000
     79      -6.1553      2.00000
     80      -6.1450      2.00000
     81      -6.1163      2.00000
     82      -3.3999      0.00000
     83      -2.8167      0.00000
     84      -2.8103      0.00000
     85      -2.5876      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2064      0.00000
     89      -2.0750      0.00000
     90      -1.9617      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7356      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1887      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.306   0.238   0.488   0.444  -0.277  -0.335  -0.247  -0.490  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.529  -1.265  -0.168  -2.480
 -0.025   0.023   0.008  -0.241   0.238   0.211   0.583   0.994   2.163  -0.652   1.819  -0.822  -1.262  -2.123   0.961  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.652   8.268  -1.268  -1.270  -0.176   0.966 -10.160   1.852
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.885   1.819  -1.268   4.653  -1.532  -2.474  -2.257   1.843  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.156   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.529  -1.262  -0.176  -2.474   1.357   3.856   1.458   0.173   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.123   0.966  -2.257   1.000   1.458   3.496  -1.215   2.581
 -0.013  -0.032  -0.031  -0.295  -0.490  -0.506  -1.260  -0.168   0.961 -10.160   1.843   1.488   0.173  -1.215  13.026  -2.315
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.852  -5.223   1.760   2.913   2.581  -2.315   7.045
  0.005   0.002   0.002  -0.163  -0.053  -0.065   0.450   0.321  -0.389   0.430  -0.597  -0.307  -0.205   0.281  -0.379   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8489: real time    0.8514
    FORLOC:  cpu time    0.1450: real time    0.1453
    FORNL :  cpu time    3.5740: real time    3.5842
    STRESS:  cpu time   11.1715: real time   11.2028
    FORCOR:  cpu time    0.9029: real time    0.9055
    FORHAR:  cpu time    0.3178: real time    0.3185
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.55540  7905.99930  6710.19669    48.02578   -19.48925   404.74698
  Hartree 11250.64552 11643.40956 10144.19900    73.18345   -57.66398   725.35476
  E(xc)    -741.38513  -743.56790  -741.59532    -0.17265     0.22503    -2.04123
  Local  -21224.58613-21724.05208-18969.96423  -126.36099    83.87559 -1191.00888
  n-local  -353.31469  -347.00912  -352.77890     0.53232    -0.60382     6.07987
  augment   305.53724   311.35550   306.13296     0.45435    -0.61077     5.34886
  Kinetic  2880.93506  2936.27572  2886.21033     4.35047    -5.73101    51.54920
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77405    -0.75033    -0.76077     0.01274     0.00180     0.02955
  in kB      -0.14404    -0.13962    -0.14157     0.00237     0.00034     0.00550
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.867E+00 0.216E+01 0.689E+00   -.606E-03 -.560E-03 0.124E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.457E-03 -.526E-03 -.764E-06
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.551E-01 -.177E+01   -.397E-03 -.663E-03 0.561E-05
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.273E-03 -.493E-04 0.255E-03
   0.192E+03 0.140E+03 -.812E+02   -.179E+03 -.139E+03 0.695E+02   -.133E+02 -.969E+00 0.117E+02   -.443E-03 -.239E-03 0.558E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.384E-03 0.287E-03 0.806E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.131E-03 -.549E-06 0.434E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.157E-03 -.105E-03 -.167E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.504E-03 -.281E-03 0.294E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.300E-03 -.759E-04 -.132E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.605E-05 0.258E-03 0.411E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.203E-04 -.796E-04 -.737E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.353E-03 -.222E-03 0.737E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.717E-05 -.183E-05 0.295E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.152E-03 -.687E-04 -.127E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.194E-03 0.446E-04 0.225E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.401E+02   0.115E-03 -.410E-03 -.697E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.487E-03 0.288E-03 0.144E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.220E-03 0.142E-04 0.562E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.967E-05 -.453E-04 -.527E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.528E-03 -.571E-03 0.201E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.191E-03 -.880E-04 0.540E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.353E-04 0.107E-03 -.115E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.552E-04 -.159E-04 -.347E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.571E-03 -.412E-03 -.192E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.183E-04 -.563E-06 0.237E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.153E-03 -.205E-04 0.334E-04
 -----------------------------------------------------------------------------------------------
   0.200E+00 -.142E+01 0.313E+00   0.512E-12 0.398E-12 -.114E-12   -.194E+00 0.143E+01 -.315E+00   -.616E-02 -.344E-02 0.153E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.004968     -0.001628     -0.011515
      9.43321     11.41925      9.27415         0.001801     -0.004712     -0.009666
     11.17089     10.08594     11.20853         0.001712     -0.001161     -0.005386
     10.78527      8.42036      8.15802        -0.004566     -0.004612      0.002433
      8.01822      8.65475     10.88428         0.031583     -0.003828     -0.028298
      9.86849      6.77369     10.15149        -0.004716      0.002989      0.001767
      8.07026      8.11469      8.19945         0.000887     -0.001528      0.003887
     10.86514     11.27777      7.96453         0.000549      0.003806      0.003346
      8.00020     11.50185     10.58801         0.002796      0.003136     -0.001002
      8.16183     11.64147      7.87079         0.003065     -0.002474      0.004831
      9.95015     13.20856      9.68152        -0.006418     -0.000550     -0.004382
     12.55294      9.92499      9.84746        -0.000834     -0.000213      0.005121
      9.73974     10.27033     12.51300         0.006686      0.002512      0.005597
     12.06613     11.59334     11.95741        -0.000456     -0.002196     -0.000039
     11.92096      8.63025     12.18368         0.001319      0.001525      0.002935
     11.54747      8.22380      7.30798         0.000992     -0.001624     -0.001004
      7.14898      8.59676     11.64736        -0.029544     -0.008623      0.025800
     10.13536      5.70649     10.51851        -0.000125     -0.004025     -0.006004
      7.27000      7.83882      7.40687        -0.006816      0.002227     -0.004826
     11.65402     11.33235      7.11781         0.001806      0.003870      0.000048
      7.09587     11.68680     11.28807         0.000394      0.002351      0.003621
      7.39607     11.81042      7.01634         0.001272      0.004949      0.000441
     10.24505     14.30657      9.91004        -0.002534      0.003195     -0.002739
     13.48117      9.83841      9.15970         0.003064     -0.002400      0.003016
      9.00598     10.38922     13.40169        -0.001486      0.003900      0.005491
     12.63335     12.48466     12.43570        -0.001058      0.002367      0.000313
     12.38988      7.76207     12.79289         0.005595      0.002747      0.006214
 -----------------------------------------------------------------------------------
    total drift:                                0.000679      0.000137     -0.000094


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548661 eV

  energy  without entropy=     -215.53548661  energy(sigma->0) =     -215.53548661
 
 d Force = 0.1069034E-05[-0.316E-04, 0.337E-04]  d Energy = 0.8823299E-06 0.187E-06
 d Force = 0.1787228E+00[ 0.179E+00, 0.179E+00]  d Ewald  = 0.1787228E+00 0.125E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2368: real time    1.2399


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  13/ 81
  Displacement:        2/  2
  Total:              26/162
    WAVPRE:  cpu time    0.3254: real time    0.3402
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2701: real time    0.2708
     LOOP+:  cpu time   54.4698: real time   54.6551


--------------------------------------- Iteration     28(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7631: real time    0.7899
    SETDIJ:  cpu time    0.4685: real time    0.4696
     EDDAV:  cpu time    3.6913: real time    3.7004
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8518
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.7929: real time    5.8320

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3241425E-05  (-0.1062594E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707736 magnetization 

 Broyden mixing:
  rms(total) = 0.94447E-03    rms(broyden)= 0.94353E-03
  rms(prec ) = 0.97355E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92124034
  -Hartree energ DENC   =    -33038.43950217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39311956
  PAW double counting   =     16386.63884376   -16390.04318667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40439020
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548987 eV

  energy without entropy =     -215.53548987  energy(sigma->0) =     -215.53548987


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7699: real time    0.7753
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7369: real time    0.7391
  RMM-DIIS:  cpu time    3.5783: real time    3.5870
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8514
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4417: real time    6.4613

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1069657E-05  (-0.1846273E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707973 magnetization 

 Broyden mixing:
  rms(total) = 0.74650E-03    rms(broyden)= 0.74622E-03
  rms(prec ) = 0.76687E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0881
  1.0881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92124034
  -Hartree energ DENC   =    -33038.42405155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39273502
  PAW double counting   =     16386.50144140   -16389.90595630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41928536
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549094 eV

  energy without entropy =     -215.53549094  energy(sigma->0) =     -215.53549094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7739: real time    0.7769
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7376: real time    0.7393
  RMM-DIIS:  cpu time    3.3575: real time    3.3657
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8515
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2253: real time    6.2416

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.3105379E-07  (-0.1372699E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707406 magnetization 

 Broyden mixing:
  rms(total) = 0.41521E-03    rms(broyden)= 0.41475E-03
  rms(prec ) = 0.43071E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5196
  0.7076  2.3316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92124034
  -Hartree energ DENC   =    -33038.41770732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39231918
  PAW double counting   =     16386.38919650   -16389.79331392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42561120
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549091 eV

  energy without entropy =     -215.53549091  energy(sigma->0) =     -215.53549091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7757: real time    0.7799
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7386: real time    0.7404
  RMM-DIIS:  cpu time    3.2803: real time    3.2883
    ORTHCH:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1526: real time    6.1699

 eigenvalue-minimisations  :   179
 total energy-change (2. order) :-0.1303233E-06  (-0.9101024E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708347 magnetization 

 Broyden mixing:
  rms(total) = 0.18586E-03    rms(broyden)= 0.18485E-03
  rms(prec ) = 0.20682E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2816
  2.5020  0.7566  0.5862

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92124034
  -Hartree energ DENC   =    -33038.40359128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39195548
  PAW double counting   =     16386.21666998   -16389.62104085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43911020
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549104 eV

  energy without entropy =     -215.53549104  energy(sigma->0) =     -215.53549104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7739: real time    0.7791
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7375: real time    0.7397
  RMM-DIIS:  cpu time    2.5032: real time    2.5101
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.5015: real time    4.5173

 eigenvalue-minimisations  :   127
 total energy-change (2. order) : 0.3434980E-07  (-0.1395888E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708347 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92124034
  -Hartree energ DENC   =    -33038.40598044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39201181
  PAW double counting   =     16386.20159846   -16389.60581550
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43693117
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549100 eV

  energy without entropy =     -215.53549100  energy(sigma->0) =     -215.53549100


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2719       3 -85.2754       4 -62.1596       5 -62.1580
       6 -62.2166       7 -62.2188       8 -62.1562       9 -62.1529      10 -62.2119
      11 -62.2146      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9719      17 -82.9708      18 -82.9352      19 -82.9365      20 -82.9664
      21 -82.9672      22 -82.9304      23 -82.9323      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4711      2.00000
      4     -48.3143      2.00000
      5     -48.3114      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0510      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7723      2.00000
     13     -28.7693      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3669      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2675      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2085      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4629      2.00000
     35     -12.4458      2.00000
     36     -12.2825      2.00000
     37     -12.2809      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8220      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9257      2.00000
     67     -10.6711      2.00000
     68      -9.9769      2.00000
     69      -9.9669      2.00000
     70      -8.2203      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4003      0.00000
     83      -2.8172      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2444      0.00000
     87      -2.2088      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9620      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8600      0.00000
     94      -1.7963      0.00000
     95      -1.7362      0.00000
     96      -1.7289      0.00000
     97      -1.6571      0.00000
     98      -1.6544      0.00000
     99      -1.5714      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.959   1.216  -1.931  -1.226  -0.824  -1.261  -1.535
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.146   1.886  -1.224  -2.530  -1.265  -0.166  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.959   0.146  -0.653   8.271  -1.269  -1.271  -0.174   0.968 -10.163   1.852
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.531  -2.475  -2.258   1.843  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.224  -0.822  -1.271  -1.531   3.157   1.357   1.000   1.489   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.174  -2.475   1.357   3.857   1.459   0.171   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.459   3.498  -1.216   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.261  -0.166   0.962 -10.163   1.843   1.489   0.171  -1.216  13.029  -2.315
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.535  -2.480  -2.257   1.852  -5.223   1.759   2.913   2.581  -2.315   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.320  -0.390   0.431  -0.597  -0.308  -0.204   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8515: real time    0.8539
    FORLOC:  cpu time    0.1439: real time    0.1442
    FORNL :  cpu time    3.5772: real time    3.5875
    STRESS:  cpu time   11.1709: real time   11.2023
    FORCOR:  cpu time    0.9029: real time    0.9054
    FORHAR:  cpu time    0.3175: real time    0.3186
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54738  7906.10278  6710.25988    47.99382   -19.46985   404.82789
  Hartree 11250.66421 11643.45310 10144.28936    73.14491   -57.64213   725.35432
  E(xc)    -741.38289  -743.56562  -741.59344    -0.17240     0.22491    -2.04109
  Local  -21224.61318-21724.18793-18970.13925  -126.28434    83.83246 -1191.06281
  n-local  -353.30517  -347.00675  -352.76761     0.53032    -0.60240     6.07162
  augment   305.53786   311.35362   306.13258     0.45440    -0.61184     5.34824
  Kinetic  2880.91952  2936.26283  2886.20538     4.34325    -5.72766    51.54966
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79359    -0.74929    -0.77440     0.00996     0.00350     0.04783
  in kB      -0.14767    -0.13943    -0.14410     0.00185     0.00065     0.00890
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.687E+00   0.758E-03 0.670E-03 -.986E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.630E-03 0.116E-02 -.339E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.561E-01 -.178E+01   0.841E-03 0.940E-03 0.172E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.445E-03 0.121E-03 -.335E-03
   0.192E+03 0.139E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.975E+00 0.117E+02   0.117E-02 0.611E-03 -.578E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.367E-03 -.413E-03 0.311E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.168E-03 -.259E-04 -.542E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.147E-04 0.151E-03 0.658E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.221E-03 0.329E-03 -.925E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.143E-03 0.151E-03 0.230E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.479E-04 -.119E-03 -.672E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.204E-04 0.142E-03 0.146E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.387E-03 0.241E-03 -.822E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.996E-04 -.152E-03 -.155E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.772E-04 0.286E-03 -.899E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.895E-05 0.182E-03 0.127E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.309E+01 -.401E+02   -.104E-02 0.631E-03 0.143E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.361E-03 -.178E-03 -.736E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.477E-04 0.616E-04 -.390E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.248E-04 0.958E-04 0.767E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.256E-03 0.475E-03 -.965E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.668E-04 0.131E-03 -.551E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.524E-04 -.794E-04 0.112E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.274E-04 0.119E-03 0.666E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.410E-03 0.378E-03 0.151E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.440E-04 -.260E-04 -.905E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.145E-03 0.120E-03 -.140E-04
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.145E+01 0.289E+00   0.171E-12 0.284E-12 -.227E-12   -.198E+00 0.145E+01 -.289E+00   0.506E-02 0.600E-02 -.568E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001800      0.001158     -0.011750
      9.43321     11.41925      9.27415         0.002088     -0.004840     -0.009669
     11.17089     10.08594     11.20853         0.001716     -0.001060     -0.005667
     10.78527      8.42036      8.15802        -0.003602     -0.005335      0.000854
      8.01872      8.65525     10.88428        -0.002454     -0.009905     -0.002122
      9.86849      6.77369     10.15149        -0.005016      0.002257      0.001788
      8.07026      8.11469      8.19945         0.000272     -0.001991      0.003839
     10.86514     11.27777      7.96453         0.000706      0.003956      0.003056
      8.00020     11.50185     10.58801         0.002227      0.003496     -0.000632
      8.16183     11.64147      7.87079         0.002846     -0.002359      0.004554
      9.95015     13.20856      9.68152        -0.006379     -0.000513     -0.004351
     12.55294      9.92499      9.84746        -0.000467     -0.000217      0.005014
      9.73974     10.27033     12.51300         0.006429      0.002687      0.006322
     12.06613     11.59334     11.95741        -0.000427     -0.002148     -0.000045
     11.92096      8.63025     12.18368         0.001582      0.001278      0.003217
     11.54747      8.22380      7.30798         0.001099     -0.001458     -0.000926
      7.14898      8.59676     11.64736         0.000532     -0.004700      0.001169
     10.13536      5.70649     10.51851        -0.000157     -0.003600     -0.006019
      7.27000      7.83882      7.40687        -0.006595      0.002411     -0.004610
     11.65402     11.33235      7.11781         0.001656      0.003845      0.000261
      7.09587     11.68680     11.28807         0.000767      0.002370      0.003326
      7.39607     11.81042      7.01634         0.001512      0.004914      0.000660
     10.24505     14.30657      9.91004        -0.002567      0.002983     -0.002819
     13.48117      9.83841      9.15970         0.002819     -0.002357      0.003167
      9.00598     10.38922     13.40169        -0.001116      0.003939      0.005188
     12.63335     12.48466     12.43570        -0.001149      0.002179      0.000189
     12.38988      7.76207     12.79289         0.005478      0.003008      0.006009
 -----------------------------------------------------------------------------------
    total drift:                               -0.000174     -0.000323      0.000302


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549100 eV

  energy  without entropy=     -215.53549100  energy(sigma->0) =     -215.53549100
 
 d Force = 0.3849242E-05[-0.618E-05, 0.139E-04]  d Energy = 0.4394249E-05-0.545E-06
 d Force =-0.1586398E+00[-0.159E+00,-0.159E+00]  d Ewald  =-0.1586398E+00-0.963E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2426: real time    1.2459


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  14/ 81
  Displacement:        1/  2
  Total:              27/162
    WAVPRE:  cpu time    0.3379: real time    0.3403
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   48.4567: real time   48.6308


--------------------------------------- Iteration     29(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7750: real time    0.7783
    SETDIJ:  cpu time    0.4681: real time    0.4696
     EDDAV:  cpu time    3.7008: real time    3.7111
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8522: real time    0.8547
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.8165: real time    5.8342

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3620105E-05  (-0.1916501E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707902 magnetization 

 Broyden mixing:
  rms(total) = 0.86536E-03    rms(broyden)= 0.86427E-03
  rms(prec ) = 0.88848E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78255766
  -Hartree energ DENC   =    -33038.26302977
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39224747
  PAW double counting   =     16386.20446404   -16389.60867049
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44144909
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549466 eV

  energy without entropy =     -215.53549466  energy(sigma->0) =     -215.53549466


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7790: real time    0.7843
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7337: real time    0.7355
  RMM-DIIS:  cpu time    3.5267: real time    3.5369
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3959: real time    6.4169

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1185457E-05  (-0.1584950E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707512 magnetization 

 Broyden mixing:
  rms(total) = 0.55836E-03    rms(broyden)= 0.55798E-03
  rms(prec ) = 0.57214E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9407
  1.9407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78255766
  -Hartree energ DENC   =    -33038.26695894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39224273
  PAW double counting   =     16386.25219426   -16389.65672910
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43718798
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549584 eV

  energy without entropy =     -215.53549584  energy(sigma->0) =     -215.53549584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7815
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7333: real time    0.7354
  RMM-DIIS:  cpu time    3.2500: real time    3.2590
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8488: real time    0.8512
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1157: real time    6.1360

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.3728419E-06  (-0.1204903E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708403 magnetization 

 Broyden mixing:
  rms(total) = 0.24916E-03    rms(broyden)= 0.24841E-03
  rms(prec ) = 0.26827E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5251
  0.6985  2.3516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78255766
  -Hartree energ DENC   =    -33038.26546779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39218953
  PAW double counting   =     16386.29608288   -16389.70146809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43777592
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549622 eV

  energy without entropy =     -215.53549622  energy(sigma->0) =     -215.53549622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7720: real time    0.7774
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7337: real time    0.7359
  RMM-DIIS:  cpu time    2.6935: real time    2.7008
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.6863: real time    4.7024

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.3364039E-07  (-0.3536198E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708403 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78255766
  -Hartree energ DENC   =    -33038.27006283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39220408
  PAW double counting   =     16386.31478670   -16389.72002363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43334376
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549625 eV

  energy without entropy =     -215.53549625  energy(sigma->0) =     -215.53549625


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2715       3 -85.2751       4 -62.1598       5 -62.1582
       6 -62.2173       7 -62.2191       8 -62.1559       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9721      17 -82.9712      18 -82.9357      19 -82.9368      20 -82.9662
      21 -82.9670      22 -82.9301      23 -82.9321      24 -82.9729      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4707      2.00000
      4     -48.3144      2.00000
      5     -48.3111      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0603      2.00000
      9     -48.0507      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7725      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7613      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7358      2.00000
     19     -28.7301      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3667      2.00000
     23     -14.8578      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2061      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4456      2.00000
     36     -12.2826      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1491      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8223      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3538      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9260      2.00000
     67     -10.6707      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2201      2.00000
     71      -8.0976      2.00000
     72      -7.9811      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2072      2.00000
     77      -7.0220      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4003      0.00000
     83      -2.8166      0.00000
     84      -2.8108      0.00000
     85      -2.5877      0.00000
     86      -2.2443      0.00000
     87      -2.2089      0.00000
     88      -2.2065      0.00000
     89      -2.0750      0.00000
     90      -1.9618      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7964      0.00000
     95      -1.7360      0.00000
     96      -1.7286      0.00000
     97      -1.6572      0.00000
     98      -1.6541      0.00000
     99      -1.5715      0.00000
    100      -1.4662      0.00000
    101      -1.3163      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.306   0.237   0.488   0.444  -0.276  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.158   1.043   0.583   0.957   1.217  -1.931  -1.226  -0.824  -1.259  -1.537
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.619   0.994   0.148   1.885  -1.225  -2.530  -1.265  -0.168  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.957   0.148  -0.654   8.272  -1.269  -1.269  -0.177   0.969 -10.164   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.885   1.819  -1.269   4.654  -1.532  -2.474  -2.258   1.844  -5.224
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.931  -1.225  -0.822  -1.269  -1.532   3.157   1.357   1.000   1.487   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.177  -2.474   1.357   3.856   1.458   0.173   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.969  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.259  -0.168   0.963 -10.164   1.844   1.487   0.173  -1.217  13.031  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.537  -2.480  -2.258   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.449   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8497: real time    0.8517
    FORLOC:  cpu time    0.1434: real time    0.1437
    FORNL :  cpu time    3.5777: real time    3.5864
    STRESS:  cpu time   11.1802: real time   11.2074
    FORCOR:  cpu time    0.9025: real time    0.9047
    FORHAR:  cpu time    0.3175: real time    0.3182
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47872  7906.08081  6710.21182    47.98770   -19.45974   404.77897
  Hartree 11250.56942 11643.47260 10144.22131    73.20522   -57.68298   725.35506
  E(xc)    -741.38303  -743.56618  -741.59359    -0.17293     0.22529    -2.04125
  Local  -21224.44456-21724.19886-18970.01943  -126.35580    83.87371 -1191.02661
  n-local  -353.30420  -347.00358  -352.76598     0.53311    -0.60583     6.07154
  augment   305.53715   311.35459   306.13169     0.45446    -0.61030     5.34980
  Kinetic  2880.91715  2936.26961  2886.20226     4.35716    -5.73597    51.55570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79065    -0.75232    -0.77323     0.00892     0.00419     0.04321
  in kB      -0.14713    -0.13999    -0.14388     0.00166     0.00078     0.00804
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.284E-03 0.576E-03 0.932E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.101E-02 -.271E-03 0.793E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.632E-03 0.845E-03 -.781E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.544E-03 0.960E-04 -.541E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.963E+00 0.117E+02   -.531E-03 -.560E-03 0.730E-03
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.148E-03 -.954E-03 0.330E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.630E-03 -.333E-03 -.607E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.479E-03 -.220E-04 0.639E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.795E-03 -.561E-04 -.507E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.596E-03 -.143E-03 0.577E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.123E-03 -.923E-03 -.105E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.587E-03 0.159E-03 0.427E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.541E-03 -.405E-04 -.595E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.469E-03 -.603E-03 -.432E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.314E-03 0.494E-03 -.374E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.215E-03 -.232E-04 -.248E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.303E+01 -.401E+02   -.350E-04 -.845E-03 0.149E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.112E-04 -.667E-03 0.190E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.302E-03 -.284E-03 -.281E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.255E-03 -.801E-04 0.346E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.334E-03 -.557E-04 -.166E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.277E-03 -.103E-03 0.225E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.555E-04 -.461E-03 -.589E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.304E-03 0.341E-04 0.180E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.229E-03 -.125E-03 -.229E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.191E-03 -.259E-03 -.182E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.179E-03 0.906E-04 -.166E-03
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.139E+01 0.291E+00   0.568E-12 0.284E-12 -.284E-12   -.193E+00 0.139E+01 -.292E+00   -.983E-04 -.451E-02 0.245E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001960     -0.005104     -0.011306
      9.43321     11.41925      9.27415         0.002022     -0.004905     -0.009697
     11.17089     10.08594     11.20853         0.001681     -0.001188     -0.005627
     10.78527      8.42036      8.15802        -0.003179     -0.003947      0.000303
      8.01872      8.65425     10.88428         0.000123     -0.000002     -0.004068
      9.86849      6.77369     10.15149        -0.003458      0.001791      0.001238
      8.07026      8.11469      8.19945         0.000107     -0.000996      0.002970
     10.86514     11.27777      7.96453         0.000475      0.003923      0.003370
      8.00020     11.50185     10.58801         0.002304      0.003028     -0.000631
      8.16183     11.64147      7.87079         0.003146     -0.002444      0.004976
      9.95015     13.20856      9.68152        -0.006553     -0.000612     -0.004487
     12.55294      9.92499      9.84746        -0.000757     -0.000075      0.005059
      9.73974     10.27033     12.51300         0.006308      0.002625      0.006028
     12.06613     11.59334     11.95741        -0.000485     -0.002413     -0.000029
     11.92096      8.63025     12.18368         0.001496      0.001621      0.003141
     11.54747      8.22380      7.30798         0.000908     -0.001775     -0.000643
      7.14898      8.59676     11.64736        -0.002829     -0.008999      0.004108
     10.13536      5.70649     10.51851        -0.000513     -0.003297     -0.006023
      7.27000      7.83882      7.40687        -0.006490      0.002177     -0.004351
     11.65402     11.33235      7.11781         0.001813      0.003837      0.000066
      7.09587     11.68680     11.28807         0.000835      0.002139      0.003288
      7.39607     11.81042      7.01634         0.001285      0.004923      0.000439
     10.24505     14.30657      9.91004        -0.002491      0.003158     -0.002717
     13.48117      9.83841      9.15970         0.002976     -0.002426      0.003085
      9.00598     10.38922     13.40169        -0.001185      0.003870      0.005148
     12.63335     12.48466     12.43570        -0.001117      0.002312      0.000231
     12.38988      7.76207     12.79289         0.005538      0.002778      0.006129
 -----------------------------------------------------------------------------------
    total drift:                                0.000433      0.000374     -0.000054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549625 eV

  energy  without entropy=     -215.53549625  energy(sigma->0) =     -215.53549625
 
 d Force = 0.4953476E-05[ 0.217E-08, 0.990E-05]  d Energy = 0.5246395E-05-0.293E-06
 d Force = 0.1386827E+00[ 0.139E+00, 0.139E+00]  d Ewald  = 0.1386827E+00 0.117E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2433: real time    1.2464


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  14/ 81
  Displacement:        2/  2
  Total:              28/162
    WAVPRE:  cpu time    0.3166: real time    0.3560
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   42.3460: real time   42.5075


--------------------------------------- Iteration     30(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7745: real time    0.7775
    SETDIJ:  cpu time    0.4683: real time    0.4694
     EDDAV:  cpu time    3.6988: real time    3.7078
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8118: real time    5.8271

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1033711E-04  (-0.1017569E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708959 magnetization 

 Broyden mixing:
  rms(total) = 0.88771E-03    rms(broyden)= 0.88691E-03
  rms(prec ) = 0.91097E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81705304
  -Hartree energ DENC   =    -33038.28285306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39272980
  PAW double counting   =     16386.31565962   -16389.72096796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45549284
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548588 eV

  energy without entropy =     -215.53548588  energy(sigma->0) =     -215.53548588


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7734: real time    0.7782
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7401: real time    0.7422
  RMM-DIIS:  cpu time    3.5665: real time    3.5760
    ORTHCH:  cpu time    0.0183: real time    0.0183
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8474: real time    0.8498
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4344: real time    6.4546

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.7339731E-06  (-0.1496638E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709974 magnetization 

 Broyden mixing:
  rms(total) = 0.72736E-03    rms(broyden)= 0.72707E-03
  rms(prec ) = 0.74201E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1389
  1.1389

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81705304
  -Hartree energ DENC   =    -33038.28968347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39307874
  PAW double counting   =     16386.38128286   -16389.78622298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44938032
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548661 eV

  energy without entropy =     -215.53548661  energy(sigma->0) =     -215.53548661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7714: real time    0.7767
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    3.1352: real time    3.1436
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8488: real time    0.8513
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0038: real time    6.0234

 eigenvalue-minimisations  :   173
 total energy-change (2. order) : 0.1523294E-06  (-0.1002666E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709315 magnetization 

 Broyden mixing:
  rms(total) = 0.37320E-03    rms(broyden)= 0.37270E-03
  rms(prec ) = 0.38118E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6503
  0.8138  2.4868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81705304
  -Hartree energ DENC   =    -33038.30043939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39358124
  PAW double counting   =     16386.45653015   -16389.86100723
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43958979
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548646 eV

  energy without entropy =     -215.53548646  energy(sigma->0) =     -215.53548646


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7694: real time    0.7747
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    2.8180: real time    2.8249
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.8155: real time    4.8307

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.6410846E-07  (-0.3606811E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709315 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81705304
  -Hartree energ DENC   =    -33038.30573944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39390561
  PAW double counting   =     16386.55544020   -16389.95957555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43495578
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548640 eV

  energy without entropy =     -215.53548640  energy(sigma->0) =     -215.53548640


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2785       2 -85.2716       3 -85.2752       4 -62.1596       5 -62.1584
       6 -62.2165       7 -62.2182       8 -62.1559       9 -62.1527      10 -62.2115
      11 -62.2142      12 -62.1571      13 -62.1577      14 -62.2091      15 -62.2174
      16 -82.9718      17 -82.9737      18 -82.9351      19 -82.9360      20 -82.9661
      21 -82.9671      22 -82.9300      23 -82.9320      24 -82.9729      25 -82.9672
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4708      2.00000
      4     -48.3140      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8832      2.00000
     11     -28.8780      2.00000
     12     -28.7735      2.00000
     13     -28.7696      2.00000
     14     -28.7659      2.00000
     15     -28.7616      2.00000
     16     -28.7435      2.00000
     17     -28.7391      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7279      2.00000
     21     -28.7256      2.00000
     22     -15.3665      2.00000
     23     -14.8573      2.00000
     24     -14.8544      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2637      2.00000
     28     -14.2603      2.00000
     29     -14.2082      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2827      2.00000
     37     -12.2807      2.00000
     38     -12.1528      2.00000
     39     -12.1493      2.00000
     40     -12.1466      2.00000
     41     -11.9671      2.00000
     42     -11.9398      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7689      2.00000
     47     -11.7670      2.00000
     48     -11.7589      2.00000
     49     -11.7445      2.00000
     50     -11.7100      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5893      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3353      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0920      2.00000
     62     -11.0725      2.00000
     63     -11.0378      2.00000
     64     -11.0368      2.00000
     65     -10.9309      2.00000
     66     -10.9265      2.00000
     67     -10.6711      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2200      2.00000
     71      -8.0972      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4808      2.00000
     75      -7.2167      2.00000
     76      -7.2071      2.00000
     77      -7.0216      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1163      2.00000
     82      -3.4000      0.00000
     83      -2.8165      0.00000
     84      -2.8109      0.00000
     85      -2.5877      0.00000
     86      -2.2442      0.00000
     87      -2.2085      0.00000
     88      -2.2065      0.00000
     89      -2.0753      0.00000
     90      -1.9617      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8596      0.00000
     94      -1.7960      0.00000
     95      -1.7358      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4659      0.00000
    101      -1.3160      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.276  -0.335  -0.247  -0.490  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.393  -0.270  -0.274  -0.200  -0.506  -0.401
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.259  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.529  -1.265  -0.167  -2.480
 -0.025   0.023   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.268  -1.267  -1.270  -0.176   0.968 -10.160   1.851
 -0.047   0.026   0.033  -0.491   0.444   0.393   1.217   1.885   1.819  -1.267   4.652  -1.532  -2.474  -2.258   1.842  -5.221
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.156   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.529  -1.262  -0.176  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.582
 -0.013  -0.032  -0.031  -0.295  -0.490  -0.506  -1.259  -0.167   0.963 -10.160   1.842   1.488   0.172  -1.217  13.026  -2.313
  0.042  -0.024  -0.029   0.512  -0.436  -0.401  -1.536  -2.480  -2.258   1.851  -5.221   1.760   2.913   2.582  -2.313   7.044
  0.005   0.002   0.002  -0.163  -0.053  -0.065   0.450   0.321  -0.390   0.430  -0.596  -0.307  -0.205   0.282  -0.379   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8510: real time    0.8535
    FORLOC:  cpu time    0.1443: real time    0.1447
    FORNL :  cpu time    3.5750: real time    3.5852
    STRESS:  cpu time   11.1730: real time   11.2040
    FORCOR:  cpu time    0.9039: real time    0.9065
    FORHAR:  cpu time    0.3175: real time    0.3186
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53470  7906.05176  6710.21938    48.01523   -19.51009   404.75336
  Hartree 11250.57848 11643.45085 10144.28379    73.16993   -57.68800   725.33583
  E(xc)    -741.38468  -743.56786  -741.59577    -0.17259     0.22509    -2.04110
  Local  -21224.48792-21724.14163-18970.08794  -126.33608    83.92126 -1190.98985
  n-local  -353.31795  -347.00791  -352.77557     0.53181    -0.60471     6.07815
  augment   305.53866   311.35412   306.13261     0.45443    -0.61056     5.34877
  Kinetic  2880.92408  2936.27071  2886.21961     4.34948    -5.73101    51.54688
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77594    -0.75128    -0.76520     0.01221     0.00199     0.03204
  in kB      -0.14439    -0.13980    -0.14239     0.00227     0.00037     0.00596
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.693E+00   0.214E-03 -.732E-03 -.365E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.406E-03 0.102E-02 0.497E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.422E-03 0.279E-03 0.109E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.179E-03 -.137E-03 -.237E-03
   0.192E+03 0.140E+03 -.814E+02   -.178E+03 -.139E+03 0.697E+02   -.133E+02 -.969E+00 0.116E+02   -.172E-02 0.298E-03 0.202E-02
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.718E-04 -.517E-03 0.374E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.531E-03 -.158E-03 -.172E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.502E-04 0.131E-03 -.711E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.279E-03 -.922E-04 0.248E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.118E-03 0.736E-04 0.168E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.357E-04 0.440E-04 0.555E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.145E-03 0.411E-04 0.594E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.356E-03 -.118E-03 0.287E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.110E-04 0.499E-04 0.109E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.178E-04 -.821E-04 0.206E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.213E-03 -.852E-04 -.233E-03
   0.542E+03 0.210E+03 -.361E+03   -.588E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.401E+02   0.767E-03 0.295E-03 -.235E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.275E-03 0.117E-04 0.283E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.208E-03 -.206E-04 0.276E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.685E-04 0.104E-03 -.670E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.238E-03 -.393E-03 0.247E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.131E-03 0.728E-04 0.113E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.214E-04 0.258E-04 0.519E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.134E-03 0.432E-04 0.443E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.442E-03 -.343E-03 0.540E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.650E-05 0.274E-04 0.788E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.788E-04 -.626E-04 0.182E-03
 -----------------------------------------------------------------------------------------------
   0.174E+00 -.142E+01 0.278E+00   0.512E-12 0.682E-12 -.114E-12   -.170E+00 0.142E+01 -.282E+00   -.272E-02 -.222E-03 0.437E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001548     -0.001923     -0.008332
      9.43321     11.41925      9.27415         0.001870     -0.004735     -0.009679
     11.17089     10.08594     11.20853         0.001681     -0.001167     -0.005427
     10.78527      8.42036      8.15802        -0.005401     -0.004548      0.001684
      8.01872      8.65475     10.88478         0.024128     -0.004158     -0.030428
      9.86849      6.77369     10.15149        -0.004888      0.002709      0.000988
      8.07026      8.11469      8.19945         0.000199     -0.001213      0.004727
     10.86514     11.27777      7.96453         0.000495      0.003847      0.003226
      8.00020     11.50185     10.58801         0.002655      0.003159     -0.000970
      8.16183     11.64147      7.87079         0.003047     -0.002578      0.004822
      9.95015     13.20856      9.68152        -0.006375     -0.000456     -0.004341
     12.55294      9.92499      9.84746        -0.000700     -0.000182      0.004958
      9.73974     10.27033     12.51300         0.006793      0.002724      0.005796
     12.06613     11.59334     11.95741        -0.000467     -0.002170     -0.000076
     11.92096      8.63025     12.18368         0.001528      0.001417      0.003130
     11.54747      8.22380      7.30798         0.001268     -0.001655     -0.000841
      7.14898      8.59676     11.64736        -0.024511     -0.008371      0.025179
     10.13536      5.70649     10.51851        -0.000074     -0.003906     -0.005845
      7.27000      7.83882      7.40687        -0.006794      0.002116     -0.005054
     11.65402     11.33235      7.11781         0.001802      0.003867      0.000115
      7.09587     11.68680     11.28807         0.000518      0.002345      0.003530
      7.39607     11.81042      7.01634         0.001337      0.004969      0.000506
     10.24505     14.30657      9.91004        -0.002542      0.003170     -0.002748
     13.48117      9.83841      9.15970         0.002956     -0.002376      0.003135
      9.00598     10.38922     13.40169        -0.001382      0.003997      0.005562
     12.63335     12.48466     12.43570        -0.001117      0.002266      0.000262
     12.38988      7.76207     12.79289         0.005524      0.002851      0.006123
 -----------------------------------------------------------------------------------
    total drift:                                0.000414     -0.000170     -0.000301


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548640 eV

  energy  without entropy=     -215.53548640  energy(sigma->0) =     -215.53548640
 
 d Force =-0.9664011E-05[-0.173E-04,-0.204E-05]  d Energy =-0.9853215E-05 0.189E-06
 d Force =-0.3449537E-01[-0.345E-01,-0.345E-01]  d Ewald  =-0.3449538E-01 0.115E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2384: real time    1.2419


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  15/ 81
  Displacement:        1/  2
  Total:              29/162
    WAVPRE:  cpu time    0.3246: real time    0.3417
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   42.3913: real time   42.5354


--------------------------------------- Iteration     31(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7699: real time    0.7734
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.6958: real time    3.7049
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8053: real time    5.8211

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2152181E-05  (-0.2185546E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706306 magnetization 

 Broyden mixing:
  rms(total) = 0.16023E-02    rms(broyden)= 0.16012E-02
  rms(prec ) = 0.16459E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88684374
  -Hartree energ DENC   =    -33038.42487647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39261071
  PAW double counting   =     16386.56250476   -16389.96647415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38448271
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548861 eV

  energy without entropy =     -215.53548861  energy(sigma->0) =     -215.53548861


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7795: real time    0.7840
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.6216: real time    3.6305
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8499: real time    0.8519
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4994: real time    6.5178

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.1883443E-05  (-0.4266358E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705868 magnetization 

 Broyden mixing:
  rms(total) = 0.12928E-02    rms(broyden)= 0.12926E-02
  rms(prec ) = 0.13221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1819
  1.1819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88684374
  -Hartree energ DENC   =    -33038.40221996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39186096
  PAW double counting   =     16386.35650971   -16389.76125941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40561106
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549050 eV

  energy without entropy =     -215.53549050  energy(sigma->0) =     -215.53549050


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7750: real time    0.7780
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7405: real time    0.7424
  RMM-DIIS:  cpu time    3.4148: real time    3.4231
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8527
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.2883: real time    6.3047

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.8913485E-06  (-0.3295787E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705745 magnetization 

 Broyden mixing:
  rms(total) = 0.66087E-03    rms(broyden)= 0.66056E-03
  rms(prec ) = 0.67839E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6564
  0.7753  2.5376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88684374
  -Hartree energ DENC   =    -33038.38588289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39089320
  PAW double counting   =     16386.18482358   -16389.58964317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42090960
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548960 eV

  energy without entropy =     -215.53548960  energy(sigma->0) =     -215.53548960


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7674
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.2825: real time    3.2905
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1444: real time    6.1621

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.5111433E-06  (-0.1558869E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707074 magnetization 

 Broyden mixing:
  rms(total) = 0.20572E-03    rms(broyden)= 0.20480E-03
  rms(prec ) = 0.22561E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3519
  2.4560  0.7999  0.7999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88684374
  -Hartree energ DENC   =    -33038.36462685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39021807
  PAW double counting   =     16385.94363978   -16389.34941732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44053203
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548909 eV

  energy without entropy =     -215.53548909  energy(sigma->0) =     -215.53548909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7624: real time    0.7677
    SETDIJ:  cpu time    0.4677: real time    0.4692
    EDDIAG:  cpu time    0.7400: real time    0.7418
  RMM-DIIS:  cpu time    2.6617: real time    2.6690
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6507: real time    4.6667

 eigenvalue-minimisations  :   140
 total energy-change (2. order) : 0.2529850E-07  (-0.2621941E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707074 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88684374
  -Hartree energ DENC   =    -33038.37260519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39042644
  PAW double counting   =     16385.95275662   -16389.35816850
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43312770
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548907 eV

  energy without entropy =     -215.53548907  energy(sigma->0) =     -215.53548907


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2795       2 -85.2718       3 -85.2754       4 -62.1599       5 -62.1576
       6 -62.2174       7 -62.2197       8 -62.1563       9 -62.1528      10 -62.2119
      11 -62.2146      12 -62.1573      13 -62.1577      14 -62.2093      15 -62.2176
      16 -82.9723      17 -82.9679      18 -82.9358      19 -82.9372      20 -82.9665
      21 -82.9671      22 -82.9304      23 -82.9324      24 -82.9731      25 -82.9671
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4710      2.00000
      4     -48.3147      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0510      2.00000
     10     -28.8819      2.00000
     11     -28.8753      2.00000
     12     -28.7719      2.00000
     13     -28.7690      2.00000
     14     -28.7628      2.00000
     15     -28.7600      2.00000
     16     -28.7438      2.00000
     17     -28.7398      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7282      2.00000
     21     -28.7258      2.00000
     22     -15.3671      2.00000
     23     -14.8580      2.00000
     24     -14.8550      2.00000
     25     -14.3889      2.00000
     26     -14.2679      2.00000
     27     -14.2637      2.00000
     28     -14.2607      2.00000
     29     -14.2089      2.00000
     30     -14.2063      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2823      2.00000
     37     -12.2808      2.00000
     38     -12.1517      2.00000
     39     -12.1492      2.00000
     40     -12.1457      2.00000
     41     -11.9675      2.00000
     42     -11.9393      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7694      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3357      2.00000
     59     -11.3182      2.00000
     60     -11.2416      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0372      2.00000
     64     -11.0360      2.00000
     65     -10.9301      2.00000
     66     -10.9251      2.00000
     67     -10.6707      2.00000
     68      -9.9768      2.00000
     69      -9.9668      2.00000
     70      -8.2204      2.00000
     71      -8.0978      2.00000
     72      -7.9814      2.00000
     73      -7.9704      2.00000
     74      -7.4814      2.00000
     75      -7.2173      2.00000
     76      -7.2076      2.00000
     77      -7.0223      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8173      0.00000
     84      -2.8110      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7289      0.00000
     97      -1.6573      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.238   0.488   0.443  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.506   0.394  -0.270  -0.274  -0.200  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.159   1.043   0.583   0.958   1.216  -1.932  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.224  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.238   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.506   0.958   0.147  -0.654   8.274  -1.270  -1.271  -0.175   0.968 -10.166   1.855
 -0.047   0.026   0.033  -0.491   0.443   0.394   1.216   1.886   1.819  -1.270   4.655  -1.532  -2.475  -2.257   1.846  -5.225
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.224  -0.822  -1.271  -1.532   3.158   1.356   1.000   1.489   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.356   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.257   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.505  -1.260  -0.167   0.962 -10.166   1.846   1.489   0.172  -1.217  13.034  -2.318
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.855  -5.225   1.759   2.913   2.581  -2.318   7.048
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.432  -0.598  -0.308  -0.205   0.282  -0.381   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.552   0.000   2.524
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8516: real time    0.8541
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5767: real time    3.5869
    STRESS:  cpu time   11.1708: real time   11.2020
    FORCOR:  cpu time    0.9029: real time    0.9054
    FORHAR:  cpu time    0.3177: real time    0.3188
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49167  7906.13166  6710.25230    47.96631   -19.41947   404.85348
  Hartree 11250.65508 11643.47626 10144.22984    73.17944   -57.63695   725.37532
  E(xc)    -741.38137  -743.56405  -741.59139    -0.17274     0.22511    -2.04124
  Local  -21224.56977-21724.24618-18970.07369  -126.30327    83.78454 -1191.10151
  n-local  -353.29130  -347.00224  -352.75767     0.53175    -0.60369     6.06489
  augment   305.53632   311.35412   306.13166     0.45443    -0.61159     5.34926
  Kinetic  2880.91207  2936.26137  2886.18719     4.35060    -5.73231    51.55863
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80860    -0.75037    -0.78306     0.00652     0.00564     0.05883
  in kB      -0.15047    -0.13963    -0.14571     0.00121     0.00105     0.01095
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.682E+00   -.317E-03 0.229E-02 -.211E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.706E-03 0.244E-03 0.167E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.343E-03 0.153E-02 -.123E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.437E-03 0.247E-03 -.356E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.122E-02 0.474E-03 -.169E-02
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.401E-03 -.478E-03 -.162E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.128E-03 0.274E-04 -.669E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.779E-03 0.150E-03 0.774E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.111E-02 0.281E-03 -.966E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.854E-03 -.969E-04 0.782E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.228E-03 -.115E-02 -.245E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.172E-03 0.182E-03 -.435E-05
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.511E-03 0.427E-03 -.408E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.138E-03 -.428E-04 -.243E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.161E-03 0.203E-03 -.136E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.566E-05 0.112E-03 -.111E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.191E-02 0.404E-03 0.114E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.504E-03 -.488E-03 -.273E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.163E-04 -.265E-04 -.722E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.271E-03 0.581E-04 0.254E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.660E-03 0.633E-03 -.589E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.347E-03 -.670E-04 0.206E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.509E-04 -.418E-03 -.911E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.102E-03 0.906E-04 -.274E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.638E-03 0.656E-03 -.145E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.908E-04 -.112E-04 -.166E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.267E-03 0.319E-04 -.795E-04
 -----------------------------------------------------------------------------------------------
   0.217E+00 -.142E+01 0.303E+00   0.171E-12 0.114E-12 -.341E-12   -.220E+00 0.142E+01 -.297E+00   0.327E-02 0.526E-02 -.509E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002218     -0.002277     -0.014629
      9.43321     11.41925      9.27415         0.002292     -0.005006     -0.009700
     11.17089     10.08594     11.20853         0.001705     -0.001102     -0.005929
     10.78527      8.42036      8.15802        -0.001480     -0.004696     -0.000451
      8.01872      8.65475     10.88378        -0.026352     -0.005852      0.024204
      9.86849      6.77369     10.15149        -0.003674      0.001540      0.001917
      8.07026      8.11469      8.19945         0.000262     -0.001774      0.002172
     10.86514     11.27777      7.96453         0.000730      0.004051      0.003118
      8.00020     11.50185     10.58801         0.001778      0.003385     -0.000245
      8.16183     11.64147      7.87079         0.002893     -0.002204      0.004657
      9.95015     13.20856      9.68152        -0.006542     -0.000571     -0.004487
     12.55294      9.92499      9.84746        -0.000501     -0.000116      0.005076
      9.73974     10.27033     12.51300         0.005893      0.002615      0.006596
     12.06613     11.59334     11.95741        -0.000389     -0.002220      0.000047
     11.92096      8.63025     12.18368         0.001576      0.001353      0.003268
     11.54747      8.22380      7.30798         0.000708     -0.001586     -0.000748
      7.14898      8.59676     11.64736         0.022197     -0.005328     -0.019903
     10.13536      5.70649     10.51851        -0.000585     -0.003096     -0.006155
      7.27000      7.83882      7.40687        -0.006302      0.002464     -0.003915
     11.65402     11.33235      7.11781         0.001647      0.003799      0.000228
      7.09587     11.68680     11.28807         0.001139      0.002217      0.003048
      7.39607     11.81042      7.01634         0.001485      0.004868      0.000611
     10.24505     14.30657      9.91004        -0.002529      0.002954     -0.002794
     13.48117      9.83841      9.15970         0.002840     -0.002399      0.003108
      9.00598     10.38922     13.40169        -0.000884      0.003830      0.004760
     12.63335     12.48466     12.43570        -0.001167      0.002199      0.000144
     12.38988      7.76207     12.79289         0.005480      0.002952      0.006000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000022     -0.000104      0.000620


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548907 eV

  energy  without entropy=     -215.53548907  energy(sigma->0) =     -215.53548907
 
 d Force = 0.3111656E-05[-0.242E-04, 0.304E-04]  d Energy = 0.2671943E-05 0.440E-06
 d Force =-0.6979072E-01[-0.698E-01,-0.697E-01]  d Ewald  =-0.6979070E-01-0.227E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2328: real time    1.2362


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  15/ 81
  Displacement:        2/  2
  Total:              30/162
    WAVPRE:  cpu time    0.3140: real time    0.3641
    FEWALD:  cpu time    0.0013: real time    0.0013
    ORTHCH:  cpu time    0.2688: real time    0.2694
     LOOP+:  cpu time   48.6951: real time   48.8871


--------------------------------------- Iteration     32(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7666
    SETDIJ:  cpu time    0.4688: real time    0.4699
     EDDAV:  cpu time    3.6955: real time    3.7045
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.7952: real time    5.8113

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.7201415E-06  (-0.1025861E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707976 magnetization 

 Broyden mixing:
  rms(total) = 0.94295E-03    rms(broyden)= 0.94217E-03
  rms(prec ) = 0.96951E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85877509
  -Hartree energ DENC   =    -33038.31355702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39134654
  PAW double counting   =     16385.95023329   -16389.35574562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46492761
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548981 eV

  energy without entropy =     -215.53548981  energy(sigma->0) =     -215.53548981


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7637: real time    0.7665
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    3.6342: real time    3.6431
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8491: real time    0.8512
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4959: real time    6.5127

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.9821051E-06  (-0.1619709E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708705 magnetization 

 Broyden mixing:
  rms(total) = 0.76271E-03    rms(broyden)= 0.76243E-03
  rms(prec ) = 0.77792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1279
  1.1279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85877509
  -Hartree energ DENC   =    -33038.32843084
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39185686
  PAW double counting   =     16386.04999930   -16389.45503982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45103691
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549080 eV

  energy without entropy =     -215.53549080  energy(sigma->0) =     -215.53549080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7703
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7381: real time    0.7403
  RMM-DIIS:  cpu time    3.4622: real time    3.4719
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8480: real time    0.8504
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3218: real time    6.3429

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.4638423E-08  (-0.1187881E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708601 magnetization 

 Broyden mixing:
  rms(total) = 0.43880E-03    rms(broyden)= 0.43836E-03
  rms(prec ) = 0.44729E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6596
  0.7915  2.5277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85877509
  -Hartree energ DENC   =    -33038.33989394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39247171
  PAW double counting   =     16386.16453045   -16389.56943598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44032364
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549079 eV

  energy without entropy =     -215.53549079  energy(sigma->0) =     -215.53549079


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7709
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7393: real time    0.7411
  RMM-DIIS:  cpu time    3.1832: real time    3.1909
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8488: real time    0.8509
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0463: real time    6.0641

 eigenvalue-minimisations  :   171
 total energy-change (2. order) :-0.2972738E-06  (-0.6055328E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707941 magnetization 

 Broyden mixing:
  rms(total) = 0.17674E-03    rms(broyden)= 0.17570E-03
  rms(prec ) = 0.19522E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3014
  2.4316  0.7362  0.7362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85877509
  -Hartree energ DENC   =    -33038.35306781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39291844
  PAW double counting   =     16386.33837385   -16389.74272707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42814911
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549109 eV

  energy without entropy =     -215.53549109  energy(sigma->0) =     -215.53549109


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7672: real time    0.7726
    SETDIJ:  cpu time    0.4693: real time    0.4704
    EDDIAG:  cpu time    0.7388: real time    0.7409
  RMM-DIIS:  cpu time    2.5398: real time    2.5472
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5339: real time    4.5501

 eigenvalue-minimisations  :   131
 total energy-change (2. order) : 0.5390029E-07  (-0.1616508E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707941 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85877509
  -Hartree energ DENC   =    -33038.34944665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39280392
  PAW double counting   =     16386.33663162   -16389.74112361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43151691
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549103 eV

  energy without entropy =     -215.53549103  energy(sigma->0) =     -215.53549103


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2718       3 -85.2753       4 -62.1598       5 -62.1573
       6 -62.2170       7 -62.2184       8 -62.1560       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9721      17 -82.9703      18 -82.9364      19 -82.9362      20 -82.9663
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5937     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4710      2.00000
      4     -48.3141      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0508      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7446      2.00000
     17     -28.7393      2.00000
     18     -28.7359      2.00000
     19     -28.7309      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2084      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9394      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7448      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6761      2.00000
     53     -11.6502      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3571      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3183      2.00000
     60     -11.2417      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0973      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0215      2.00000
     78      -7.0188      2.00000
     79      -6.1559      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4004      0.00000
     83      -2.8169      0.00000
     84      -2.8110      0.00000
     85      -2.5878      0.00000
     86      -2.2443      0.00000
     87      -2.2087      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9619      0.00000
     91      -1.9572      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7963      0.00000
     95      -1.7359      0.00000
     96      -1.7287      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5713      0.00000
    100      -1.4662      0.00000
    101      -1.3160      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.160   1.044   0.584   0.958   1.217  -1.933  -1.227  -0.825  -1.259  -1.537
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.044   2.618   0.994   0.147   1.884  -1.225  -2.529  -1.265  -0.167  -2.478
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.584   0.994   2.163  -0.654   1.819  -0.823  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.969 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.884   1.819  -1.269   4.651  -1.532  -2.473  -2.257   1.844  -5.221
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.933  -1.225  -0.823  -1.270  -1.532   3.158   1.358   1.001   1.488   1.760
  0.015  -0.036  -0.014   0.383  -0.335  -0.274  -1.227  -2.529  -1.262  -0.175  -2.473   1.358   3.855   1.458   0.172   2.911
  0.022  -0.020  -0.007   0.254  -0.247  -0.200  -0.825  -1.265  -2.125   0.969  -2.257   1.001   1.458   3.498  -1.217   2.580
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.259  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.537  -2.478  -2.257   1.853  -5.221   1.760   2.911   2.580  -2.316   7.043
  0.005   0.002   0.002  -0.163  -0.053  -0.066   0.451   0.321  -0.390   0.430  -0.598  -0.308  -0.204   0.282  -0.379   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.058  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8527: real time    0.8552
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5744: real time    3.5842
    STRESS:  cpu time   11.1690: real time   11.2002
    FORCOR:  cpu time    0.9035: real time    0.9061
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48754  7906.11329  6710.24674    47.96038   -19.46428   404.80861
  Hartree 11250.61924 11643.45978 10144.26936    73.11758   -57.65234   725.37131
  E(xc)    -741.38388  -743.56659  -741.59428    -0.17240     0.22506    -2.04124
  Local  -21224.50859-21724.20241-18970.10161  -126.22564    83.83811 -1191.06890
  n-local  -353.30515  -347.01197  -352.76842     0.53136    -0.60253     6.07153
  augment   305.53705   311.35529   306.13185     0.45460    -0.61116     5.34906
  Kinetic  2880.92152  2936.27031  2886.20329     4.34334    -5.73257    51.55483
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79357    -0.74361    -0.77438     0.00923     0.00028     0.04519
  in kB      -0.14767    -0.13837    -0.14410     0.00172     0.00005     0.00841
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.875E+00 0.216E+01 0.688E+00   0.122E-02 -.194E-03 0.184E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.514E-03 0.325E-03 0.605E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.203E-03 0.242E-03 0.313E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.350E-03 -.102E-03 -.192E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.968E+00 0.117E+02   -.934E-03 -.546E-04 0.137E-02
   0.988E+01 0.261E+03 -.121E+02   -.136E+02 -.246E+03 0.697E+01   0.371E+01 -.152E+02 0.514E+01   0.579E-03 -.827E-03 0.370E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.398E-03 -.185E-03 -.283E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.433E-04 0.348E-04 0.111E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.441E-04 -.276E-04 0.120E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.291E-04 0.769E-04 0.559E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.273E-04 -.111E-03 0.665E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.280E-03 0.292E-04 0.389E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.257E-03 -.107E-03 -.224E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.302E-03 -.455E-03 -.223E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.225E-03 0.278E-03 -.241E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.257E-03 -.140E-03 -.101E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.103E-02 -.630E-04 -.420E-03
   -.717E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.139E+02 0.557E+02 -.192E+02   0.332E-03 0.389E-03 -.154E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.521E-04 -.475E-04 0.107E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.415E-04 0.338E-04 0.564E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.552E-04 -.133E-03 0.159E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.538E-04 0.122E-03 -.354E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.102E-04 -.569E-04 0.413E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.687E-04 -.386E-04 0.179E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.156E-04 -.188E-03 -.912E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.106E-03 -.155E-03 -.614E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.140E-03 -.447E-04 -.128E-03
 -----------------------------------------------------------------------------------------------
   0.170E+00 -.143E+01 0.291E+00   0.171E-12 0.455E-12 -.568E-13   -.172E+00 0.143E+01 -.293E+00   0.230E-02 -.140E-02 0.211E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471         0.000720     -0.002425     -0.011508
      9.43321     11.41925      9.27415         0.001942     -0.004828     -0.009528
     11.17089     10.08594     11.20853         0.001799     -0.001000     -0.005593
     10.78527      8.42036      8.15802        -0.003733     -0.004336      0.000112
      8.01872      8.65475     10.88428        -0.000590     -0.005788     -0.003860
      9.86899      6.77369     10.15149        -0.011026      0.013241     -0.002101
      8.07026      8.11469      8.19945         0.000650     -0.001957      0.004362
     10.86514     11.27777      7.96453         0.000636      0.003882      0.003239
      8.00020     11.50185     10.58801         0.002169      0.003225     -0.000491
      8.16183     11.64147      7.87079         0.002923     -0.002345      0.004715
      9.95015     13.20856      9.68152        -0.006425     -0.000583     -0.004490
     12.55294      9.92499      9.84746        -0.000690     -0.000107      0.005036
      9.73974     10.27033     12.51300         0.006251      0.002688      0.006196
     12.06613     11.59334     11.95741        -0.000466     -0.002339     -0.000006
     11.92096      8.63025     12.18368         0.001500      0.001602      0.003148
     11.54747      8.22380      7.30798         0.001077     -0.001678     -0.000680
      7.14898      8.59676     11.64736        -0.001521     -0.006705      0.003022
     10.13536      5.70649     10.51851         0.003841     -0.013576     -0.002514
      7.27000      7.83882      7.40687        -0.006881      0.002327     -0.004922
     11.65402     11.33235      7.11781         0.001764      0.003868      0.000130
      7.09587     11.68680     11.28807         0.000880      0.002280      0.003249
      7.39607     11.81042      7.01634         0.001427      0.004888      0.000592
     10.24505     14.30657      9.91004        -0.002552      0.003093     -0.002727
     13.48117      9.83841      9.15970         0.002956     -0.002405      0.003113
      9.00598     10.38922     13.40169        -0.001064      0.003911      0.005145
     12.63335     12.48466     12.43570        -0.001138      0.002265      0.000218
     12.38988      7.76207     12.79289         0.005551      0.002802      0.006143
 -----------------------------------------------------------------------------------
    total drift:                                0.000248     -0.000001     -0.000289


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549103 eV

  energy  without entropy=     -215.53549103  energy(sigma->0) =     -215.53549103
 
 d Force = 0.1410968E-05[-0.744E-05, 0.103E-04]  d Energy = 0.1966280E-05-0.555E-06
 d Force = 0.2806866E-01[ 0.281E-01, 0.280E-01]  d Ewald  = 0.2806865E-01 0.545E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2398: real time    1.2432


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  16/ 81
  Displacement:        1/  2
  Total:              31/162
    WAVPRE:  cpu time    0.3167: real time    0.3440
    FEWALD:  cpu time    0.0012: real time    0.0012
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   48.5080: real time   48.7000


--------------------------------------- Iteration     33(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7711: real time    0.7747
    SETDIJ:  cpu time    0.4679: real time    0.4690
     EDDAV:  cpu time    3.6959: real time    3.7052
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8533: real time    0.8554
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8081: real time    5.8243

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3257825E-05  (-0.1932265E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707261 magnetization 

 Broyden mixing:
  rms(total) = 0.10542E-02    rms(broyden)= 0.10532E-02
  rms(prec ) = 0.10850E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84502143
  -Hartree energ DENC   =    -33038.34979781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39233693
  PAW double counting   =     16386.34413148   -16389.74862515
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41694674
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549435 eV

  energy without entropy =     -215.53549435  energy(sigma->0) =     -215.53549435


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7776: real time    0.7834
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7430: real time    0.7453
  RMM-DIIS:  cpu time    3.6277: real time    3.6380
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.5067: real time    6.5284

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.7442104E-06  (-0.1751009E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707292 magnetization 

 Broyden mixing:
  rms(total) = 0.69783E-03    rms(broyden)= 0.69753E-03
  rms(prec ) = 0.71787E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5136
  1.5136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84502143
  -Hartree energ DENC   =    -33038.33954324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39204597
  PAW double counting   =     16386.31552339   -16389.72042044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42650771
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549509 eV

  energy without entropy =     -215.53549509  energy(sigma->0) =     -215.53549509


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7769: real time    0.7822
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7438: real time    0.7456
  RMM-DIIS:  cpu time    3.4190: real time    3.4285
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8523
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2973: real time    6.3180

 eigenvalue-minimisations  :   187
 total energy-change (2. order) :-0.3510322E-06  (-0.2227408E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706823 magnetization 

 Broyden mixing:
  rms(total) = 0.47790E-03    rms(broyden)= 0.47750E-03
  rms(prec ) = 0.51155E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4112
  2.2760  0.5464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84502143
  -Hartree energ DENC   =    -33038.33385544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39165077
  PAW double counting   =     16386.25176180   -16389.65659075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43186877
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549544 eV

  energy without entropy =     -215.53549544  energy(sigma->0) =     -215.53549544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7734: real time    0.7788
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7431: real time    0.7453
  RMM-DIIS:  cpu time    2.9375: real time    2.9455
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8524
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    5.8121: real time    5.8313

 eigenvalue-minimisations  :   161
 total energy-change (2. order) : 0.1313565E-06  (-0.6727292E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707294 magnetization 

 Broyden mixing:
  rms(total) = 0.11229E-03    rms(broyden)= 0.11065E-03
  rms(prec ) = 0.12062E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2772
  2.3361  0.9819  0.5136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84502143
  -Hartree energ DENC   =    -33038.32721682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39148235
  PAW double counting   =     16386.19118272   -16389.59634074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43800976
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549531 eV

  energy without entropy =     -215.53549531  energy(sigma->0) =     -215.53549531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     33(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7712: real time    0.7766
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7454: real time    0.7472
  RMM-DIIS:  cpu time    2.3243: real time    2.3300
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3278: real time    4.3419

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.5122274E-08  (-0.7320024E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707294 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84502143
  -Hartree energ DENC   =    -33038.32768975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39155690
  PAW double counting   =     16386.17136861   -16389.57658652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43755150
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549530 eV

  energy without entropy =     -215.53549530  energy(sigma->0) =     -215.53549530


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2794       2 -85.2718       3 -85.2753       4 -62.1597       5 -62.1583
       6 -62.2170       7 -62.2195       8 -62.1561       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2091      15 -62.2175
      16 -82.9720      17 -82.9712      18 -82.9344      19 -82.9371      20 -82.9663
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4710      2.00000
      4     -48.3145      2.00000
      5     -48.3113      2.00000
      6     -48.2555      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0510      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7613      2.00000
     16     -28.7430      2.00000
     17     -28.7395      2.00000
     18     -28.7358      2.00000
     19     -28.7289      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2088      2.00000
     30     -14.2062      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3567      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3178      2.00000
     60     -11.2413      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2203      2.00000
     71      -8.0976      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4812      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0224      2.00000
     78      -7.0189      2.00000
     79      -6.1556      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4002      0.00000
     83      -2.8169      0.00000
     84      -2.8109      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0755      0.00000
     90      -1.9620      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8602      0.00000
     94      -1.7963      0.00000
     95      -1.7363      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5716      0.00000
    100      -1.4659      0.00000
    101      -1.3166      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.492   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.306   0.237   0.488   0.444  -0.276  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.157   1.042   0.582   0.958   1.216  -1.930  -1.225  -0.823  -1.260  -1.535
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.042   2.620   0.994   0.148   1.887  -1.224  -2.531  -1.265  -0.168  -2.481
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.582   0.994   2.164  -0.653   1.820  -0.822  -1.262  -2.125   0.962  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.148  -0.653   8.271  -1.268  -1.270  -0.176   0.968 -10.163   1.852
 -0.047   0.026   0.033  -0.492   0.444   0.394   1.216   1.887   1.820  -1.268   4.655  -1.531  -2.476  -2.258   1.843  -5.226
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.930  -1.224  -0.822  -1.270  -1.531   3.156   1.356   0.999   1.489   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.225  -2.531  -1.262  -0.176  -2.476   1.356   3.858   1.458   0.173   2.915
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.823  -1.265  -2.125   0.968  -2.258   0.999   1.458   3.498  -1.217   2.582
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.168   0.962 -10.163   1.843   1.489   0.173  -1.217  13.029  -2.315
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.535  -2.481  -2.258   1.852  -5.226   1.759   2.915   2.582  -2.315   7.048
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.449   0.321  -0.390   0.431  -0.596  -0.307  -0.205   0.282  -0.380   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8515: real time    0.8540
    FORLOC:  cpu time    0.1439: real time    0.1442
    FORNL :  cpu time    3.5757: real time    3.5858
    STRESS:  cpu time   11.1467: real time   11.1774
    FORCOR:  cpu time    0.9037: real time    0.9062
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53877  7906.06999  6710.22505    48.02130   -19.46524   404.79808
  Hartree 11250.61332 11643.47237 10144.24549    73.22841   -57.67294   725.34370
  E(xc)    -741.38221  -743.56537  -741.59292    -0.17294     0.22515    -2.04110
  Local  -21224.54704-21724.19009-18970.06058  -126.41012    83.86796 -1191.02664
  n-local  -353.30396  -346.99834  -352.76483     0.53205    -0.60575     6.07147
  augment   305.53843   311.35338   306.13283     0.45426    -0.61091     5.34895
  Kinetic  2880.91324  2936.26036  2886.20218     4.35728    -5.73075    51.55029
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79077    -0.75902    -0.77407     0.01024     0.00751     0.04474
  in kB      -0.14715    -0.14124    -0.14404     0.00191     0.00140     0.00833
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.868E+00 0.216E+01 0.687E+00   -.128E-02 -.206E-03 0.209E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.501E-03 0.147E-03 -.274E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   -.719E-04 0.602E-04 0.272E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.136E-03 0.938E-04 -.126E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.213E-03 -.411E-05 -.126E-04
   0.102E+02 0.261E+03 -.122E+02   -.139E+02 -.246E+03 0.706E+01   0.372E+01 -.152E+02 0.514E+01   -.784E-03 0.289E-03 0.179E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.896E-04 0.524E-04 0.759E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.291E-04 0.272E-04 -.133E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.185E-03 -.542E-04 0.670E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.134E-03 -.441E-04 -.873E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.407E-04 0.119E-03 -.241E-04
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.166E-03 0.690E-04 -.172E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.282E-03 0.875E-05 0.199E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.129E-03 0.233E-03 0.138E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.639E-04 -.748E-05 0.207E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.141E-03 0.172E-03 -.137E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.350E-03 -.225E-04 0.977E-04
   -.719E+02 0.623E+03 -.129E+03   0.859E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.584E-03 -.994E-03 0.417E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.244E-03 -.395E-05 -.625E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.109E-04 0.199E-04 -.586E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.908E-04 -.161E-03 0.157E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.164E-04 -.117E-03 0.513E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.418E-04 0.680E-05 -.234E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.628E-04 0.126E-03 -.956E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.197E-03 -.608E-04 0.161E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.190E-04 0.472E-04 0.342E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.412E-04 0.216E-03 0.213E-03
 -----------------------------------------------------------------------------------------------
   0.223E+00 -.141E+01 0.287E+00   0.398E-12 0.227E-12 -.227E-12   -.217E+00 0.141E+01 -.287E+00   -.488E-02 0.116E-04 0.638E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.004235     -0.001576     -0.011696
      9.43321     11.41925      9.27415         0.002181     -0.004892     -0.009827
     11.17089     10.08594     11.20853         0.001572     -0.001260     -0.005756
     10.78527      8.42036      8.15802        -0.003075     -0.004986      0.001030
      8.01872      8.65475     10.88428        -0.001483     -0.004216     -0.002584
      9.86799      6.77369     10.15149         0.002447     -0.009046      0.005080
      8.07026      8.11469      8.19945        -0.000227     -0.001057      0.002594
     10.86514     11.27777      7.96453         0.000562      0.003990      0.003141
      8.00020     11.50185     10.58801         0.002194      0.003325     -0.000659
      8.16183     11.64147      7.87079         0.002935     -0.002484      0.004723
      9.95015     13.20856      9.68152        -0.006477     -0.000388     -0.004283
     12.55294      9.92499      9.84746        -0.000555     -0.000208      0.005050
      9.73974     10.27033     12.51300         0.006393      0.002629      0.006260
     12.06613     11.59334     11.95741        -0.000429     -0.002108     -0.000014
     11.92096      8.63025     12.18368         0.001537      0.001246      0.003221
     11.54747      8.22380      7.30798         0.000963     -0.001559     -0.000921
      7.14898      8.59676     11.64736        -0.000963     -0.006989      0.002434
     10.13536      5.70649     10.51851        -0.004448      0.006459     -0.009455
      7.27000      7.83882      7.40687        -0.006226      0.002260     -0.004068
     11.65402     11.33235      7.11781         0.001712      0.003803      0.000187
      7.09587     11.68680     11.28807         0.000803      0.002287      0.003312
      7.39607     11.81042      7.01634         0.001348      0.004973      0.000510
     10.24505     14.30657      9.91004        -0.002533      0.003061     -0.002795
     13.48117      9.83841      9.15970         0.002855     -0.002380      0.003122
      9.00598     10.38922     13.40169        -0.001164      0.003933      0.005157
     12.63335     12.48466     12.43570        -0.001140      0.002232      0.000226
     12.38988      7.76207     12.79289         0.005454      0.002950      0.006012
 -----------------------------------------------------------------------------------
    total drift:                                0.000710     -0.000108      0.000142


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549530 eV

  energy  without entropy=     -215.53549530  energy(sigma->0) =     -215.53549530
 
 d Force = 0.4289754E-05[-0.245E-05, 0.110E-04]  d Energy = 0.4270489E-05 0.193E-07
 d Force = 0.1375364E-01[ 0.139E-01, 0.136E-01]  d Ewald  = 0.1375366E-01-0.212E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2411: real time    1.2449


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  16/ 81
  Displacement:        2/  2
  Total:              32/162
    WAVPRE:  cpu time    0.3163: real time    0.3480
    FEWALD:  cpu time    0.0012: real time    0.0012
    ORTHCH:  cpu time    0.2696: real time    0.2703
     LOOP+:  cpu time   48.0461: real time   48.2344


--------------------------------------- Iteration     34(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7664: real time    0.7826
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.7055: real time    3.7145
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8549
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8136: real time    5.8421

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1147061E-04  (-0.1027913E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705355 magnetization 

 Broyden mixing:
  rms(total) = 0.94650E-03    rms(broyden)= 0.94518E-03
  rms(prec ) = 0.97471E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97490747
  -Hartree energ DENC   =    -33038.48396509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39099485
  PAW double counting   =     16386.15754784   -16389.56271553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41063889
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548384 eV

  energy without entropy =     -215.53548384  energy(sigma->0) =     -215.53548384


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7678: real time    0.7734
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7352: real time    0.7374
  RMM-DIIS:  cpu time    3.5969: real time    3.6069
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8519
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4574: real time    6.4789

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.5609400E-07  (-0.1331304E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706119 magnetization 

 Broyden mixing:
  rms(total) = 0.69813E-03    rms(broyden)= 0.69781E-03
  rms(prec ) = 0.71632E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4552
  1.4552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97490747
  -Hartree energ DENC   =    -33038.46342206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39060464
  PAW double counting   =     16386.06345682   -16389.46932889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43008728
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548378 eV

  energy without entropy =     -215.53548378  energy(sigma->0) =     -215.53548378


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7645: real time    0.7697
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7354: real time    0.7373
  RMM-DIIS:  cpu time    3.2159: real time    3.2237
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0739: real time    6.0921

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.1734552E-06  (-0.1415654E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704459 magnetization 

 Broyden mixing:
  rms(total) = 0.35716E-03    rms(broyden)= 0.35663E-03
  rms(prec ) = 0.37672E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5224
  0.7036  2.3411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97490747
  -Hartree energ DENC   =    -33038.45785188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39010721
  PAW double counting   =     16385.96367280   -16389.36890323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43580149
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548361 eV

  energy without entropy =     -215.53548361  energy(sigma->0) =     -215.53548361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7646: real time    0.7696
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7350: real time    0.7372
  RMM-DIIS:  cpu time    2.8857: real time    2.8939
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8520
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.7434: real time    5.7624

 eigenvalue-minimisations  :   149
 total energy-change (2. order) : 0.4234062E-06  (-0.4467745E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706415 magnetization 

 Broyden mixing:
  rms(total) = 0.13017E-03    rms(broyden)= 0.12876E-03
  rms(prec ) = 0.14476E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2802
  2.2907  0.9502  0.5996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97490747
  -Hartree energ DENC   =    -33038.43980333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38988560
  PAW double counting   =     16385.84928983   -16389.25539414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45275413
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548319 eV

  energy without entropy =     -215.53548319  energy(sigma->0) =     -215.53548319


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7629: real time    0.7689
    SETDIJ:  cpu time    0.4681: real time    0.4697
    EDDIAG:  cpu time    0.7358: real time    0.7376
  RMM-DIIS:  cpu time    2.3407: real time    2.3476
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3264: real time    4.3428

 eigenvalue-minimisations  :   119
 total energy-change (2. order) :-0.3894820E-07  (-0.8809426E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706415 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97490747
  -Hartree energ DENC   =    -33038.44470413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38998056
  PAW double counting   =     16385.84803793   -16389.25380165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44828893
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548323 eV

  energy without entropy =     -215.53548323  energy(sigma->0) =     -215.53548323


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2799       2 -85.2721       3 -85.2756       4 -62.1603       5 -62.1585
       6 -62.2160       7 -62.2195       8 -62.1563       9 -62.1530      10 -62.2120
      11 -62.2147      12 -62.1575      13 -62.1580      14 -62.2095      15 -62.2177
      16 -82.9725      17 -82.9714      18 -82.9307      19 -82.9372      20 -82.9665
      21 -82.9673      22 -82.9305      23 -82.9325      24 -82.9734      25 -82.9675
      26 -82.9291      27 -82.9347
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4895      2.00000
      2     -48.4741      2.00000
      3     -48.4713      2.00000
      4     -48.3152      2.00000
      5     -48.3117      2.00000
      6     -48.2560      2.00000
      7     -48.1900      2.00000
      8     -48.0609      2.00000
      9     -48.0513      2.00000
     10     -28.8826      2.00000
     11     -28.8772      2.00000
     12     -28.7726      2.00000
     13     -28.7693      2.00000
     14     -28.7647      2.00000
     15     -28.7616      2.00000
     16     -28.7420      2.00000
     17     -28.7387      2.00000
     18     -28.7360      2.00000
     19     -28.7283      2.00000
     20     -28.7261      2.00000
     21     -28.7241      2.00000
     22     -15.3672      2.00000
     23     -14.8581      2.00000
     24     -14.8551      2.00000
     25     -14.3891      2.00000
     26     -14.2679      2.00000
     27     -14.2641      2.00000
     28     -14.2608      2.00000
     29     -14.2089      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8729      2.00000
     33     -13.8698      2.00000
     34     -12.4633      2.00000
     35     -12.4460      2.00000
     36     -12.2830      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1495      2.00000
     40     -12.1464      2.00000
     41     -11.9672      2.00000
     42     -11.9397      2.00000
     43     -11.9341      2.00000
     44     -11.8217      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7665      2.00000
     48     -11.7591      2.00000
     49     -11.7442      2.00000
     50     -11.7103      2.00000
     51     -11.6780      2.00000
     52     -11.6756      2.00000
     53     -11.6497      2.00000
     54     -11.5889      2.00000
     55     -11.5788      2.00000
     56     -11.3559      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3169      2.00000
     60     -11.2406      2.00000
     61     -11.0916      2.00000
     62     -11.0723      2.00000
     63     -11.0377      2.00000
     64     -11.0361      2.00000
     65     -10.9308      2.00000
     66     -10.9261      2.00000
     67     -10.6711      2.00000
     68      -9.9772      2.00000
     69      -9.9673      2.00000
     70      -8.2207      2.00000
     71      -8.0979      2.00000
     72      -7.9816      2.00000
     73      -7.9707      2.00000
     74      -7.4816      2.00000
     75      -7.2175      2.00000
     76      -7.2078      2.00000
     77      -7.0226      2.00000
     78      -7.0192      2.00000
     79      -6.1563      2.00000
     80      -6.1457      2.00000
     81      -6.1168      2.00000
     82      -3.4008      0.00000
     83      -2.8174      0.00000
     84      -2.8114      0.00000
     85      -2.5883      0.00000
     86      -2.2449      0.00000
     87      -2.2091      0.00000
     88      -2.2071      0.00000
     89      -2.0758      0.00000
     90      -1.9623      0.00000
     91      -1.9581      0.00000
     92      -1.8713      0.00000
     93      -1.8602      0.00000
     94      -1.7968      0.00000
     95      -1.7367      0.00000
     96      -1.7291      0.00000
     97      -1.6576      0.00000
     98      -1.6545      0.00000
     99      -1.5719      0.00000
    100      -1.4664      0.00000
    101      -1.3163      0.00000
    102      -1.1894      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.010  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.403  -0.241   0.307  -0.492   0.271   0.384   0.255  -0.295   0.513
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.306   0.237   0.488   0.444  -0.277  -0.336  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.010   0.015   0.035  -0.288   0.284   0.241   2.160   1.044   0.584   0.958   1.218  -1.933  -1.228  -0.825  -1.259  -1.537
 -0.017   0.040   0.015  -0.403   0.306   0.280   1.044   2.622   0.995   0.147   1.887  -1.226  -2.533  -1.265  -0.166  -2.482
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.584   0.995   2.164  -0.654   1.820  -0.823  -1.263  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.269  -0.175   0.969 -10.163   1.853
 -0.047   0.026   0.033  -0.492   0.444   0.394   1.218   1.887   1.820  -1.269   4.654  -1.533  -2.477  -2.259   1.844  -5.225
  0.009  -0.014  -0.032   0.271  -0.277  -0.270  -1.933  -1.226  -0.823  -1.269  -1.533   3.160   1.359   1.001   1.487   1.761
  0.015  -0.036  -0.014   0.384  -0.336  -0.274  -1.228  -2.533  -1.263  -0.175  -2.477   1.359   3.860   1.459   0.171   2.916
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.825  -1.265  -2.125   0.969  -2.259   1.001   1.459   3.499  -1.217   2.582
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.259  -0.166   0.963 -10.163   1.844   1.487   0.171  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.513  -0.436  -0.402  -1.537  -2.482  -2.258   1.853  -5.225   1.761   2.916   2.582  -2.316   7.048
  0.005   0.002   0.002  -0.163  -0.052  -0.065   0.451   0.322  -0.390   0.431  -0.596  -0.308  -0.206   0.281  -0.380   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.058  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.554   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.529   0.000   5.141
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8508: real time    0.8529
    FORLOC:  cpu time    0.1446: real time    0.1449
    FORNL :  cpu time    3.5774: real time    3.5861
    STRESS:  cpu time   11.1814: real time   11.2087
    FORCOR:  cpu time    0.9037: real time    0.9059
    FORHAR:  cpu time    0.3178: real time    0.3186
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.60559  7906.03640  6710.32171    48.00551   -19.44345   404.80388
  Hartree 11250.65631 11643.47078 10144.29774    73.16822   -57.67413   725.36237
  E(xc)    -741.38064  -743.56350  -741.59122    -0.17264     0.22516    -2.04120
  Local  -21224.66269-21724.17671-18970.21234  -126.31824    83.85685 -1191.05665
  n-local  -353.29869  -346.98542  -352.75958     0.52705    -0.61052     6.07340
  augment   305.53741   311.35230   306.13194     0.45501    -0.61027     5.34836
  Kinetic  2880.90975  2936.24084  2886.19492     4.35297    -5.72786    51.55251
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79429    -0.78662    -0.77815     0.01789     0.01577     0.04268
  in kB      -0.14780    -0.14638    -0.14480     0.00333     0.00294     0.00794
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.869E+00 0.217E+01 0.686E+00   0.114E-02 0.129E-02 0.640E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.594E-03 -.115E-03 0.555E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.566E-01 -.178E+01   -.216E-03 0.413E-03 -.349E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.636E-05 0.397E-03 0.605E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.102E-03 0.404E-03 -.345E-04
   0.994E+01 0.261E+03 -.123E+02   -.136E+02 -.246E+03 0.716E+01   0.371E+01 -.152E+02 0.513E+01   0.199E-03 0.130E-02 -.208E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.226E-04 0.336E-03 -.437E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.128E-03 -.155E-05 0.304E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.267E-04 0.307E-04 0.113E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.419E-04 0.443E-04 -.643E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   0.828E-04 0.214E-05 0.761E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.308E-03 0.182E-03 0.310E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.361E-03 0.104E-03 -.305E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.265E-03 -.386E-03 -.237E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.177E-03 0.745E-03 -.292E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.134E-03 0.464E-03 -.169E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.947E-04 0.510E-03 0.508E-04
   -.718E+02 0.623E+03 -.129E+03   0.857E+02 -.678E+03 0.148E+03   -.140E+02 0.556E+02 -.192E+02   0.643E-03 -.323E-03 0.400E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.672E-04 0.386E-03 -.125E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.190E-04 -.340E-04 0.109E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.882E-04 -.706E-05 0.340E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.210E-04 -.159E-04 0.119E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.496E-04 -.133E-03 0.515E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.137E-03 0.198E-03 0.106E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.136E-03 0.160E-03 -.120E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.105E-03 -.151E-03 -.974E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.926E-04 0.711E-03 0.559E-05
 -----------------------------------------------------------------------------------------------
   0.185E+00 -.141E+01 0.277E+00   0.284E-12 0.455E-12 -.114E-12   -.187E+00 0.140E+01 -.277E+00   0.244E-02 0.651E-02 0.509E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002217      0.003288     -0.012162
      9.43321     11.41925      9.27415         0.002089     -0.004422     -0.009749
     11.17089     10.08594     11.20853         0.001348     -0.001007     -0.006035
     10.78527      8.42036      8.15802        -0.002863     -0.004633     -0.000142
      8.01872      8.65475     10.88428        -0.001849     -0.004785     -0.002647
      9.86849      6.77419     10.15149         0.006786     -0.044985      0.016596
      8.07026      8.11469      8.19945        -0.000664     -0.001598      0.002528
     10.86514     11.27777      7.96453         0.000624      0.003917      0.003129
      8.00020     11.50185     10.58801         0.002154      0.003247     -0.000591
      8.16183     11.64147      7.87079         0.002866     -0.002369      0.004626
      9.95015     13.20856      9.68152        -0.006373     -0.000387     -0.004311
     12.55294      9.92499      9.84746        -0.000282     -0.000047      0.004956
      9.73974     10.27033     12.51300         0.006275      0.002810      0.006497
     12.06613     11.59334     11.95741        -0.000361     -0.002314      0.000070
     11.92096      8.63025     12.18368         0.001891      0.000991      0.003607
     11.54747      8.22380      7.30798         0.000671     -0.001574     -0.000379
      7.14898      8.59676     11.64736        -0.000802     -0.006914      0.002384
     10.13536      5.70649     10.51851        -0.010244      0.037641     -0.019587
      7.27000      7.83882      7.40687        -0.006248      0.002226     -0.004170
     11.65402     11.33235      7.11781         0.001737      0.003859      0.000175
      7.09587     11.68680     11.28807         0.000837      0.002297      0.003296
      7.39607     11.81042      7.01634         0.001466      0.004921      0.000621
     10.24505     14.30657      9.91004        -0.002585      0.002971     -0.002826
     13.48117      9.83841      9.15970         0.002708     -0.002393      0.003226
      9.00598     10.38922     13.40169        -0.001020      0.003868      0.004972
     12.63335     12.48466     12.43570        -0.001251      0.002157      0.000101
     12.38988      7.76207     12.79289         0.005307      0.003235      0.005815
 -----------------------------------------------------------------------------------
    total drift:                                0.000157     -0.000432      0.000146


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548323 eV

  energy  without entropy=     -215.53548323  energy(sigma->0) =     -215.53548323
 
 d Force =-0.1119957E-04[-0.191E-04,-0.330E-05]  d Energy =-0.1207949E-04 0.880E-06
 d Force =-0.1298861E+00[-0.130E+00,-0.130E+00]  d Ewald  =-0.1298860E+00-0.103E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2346: real time    1.2376


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  17/ 81
  Displacement:        1/  2
  Total:              33/162
    WAVPRE:  cpu time    0.3108: real time    0.3994
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2674: real time    0.2680
     LOOP+:  cpu time   47.7315: real time   47.9747


--------------------------------------- Iteration     35(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7695
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.6966: real time    3.7056
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8536: real time    0.8557
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.8044: real time    5.8205

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1082528E-05  (-0.2427112E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710227 magnetization 

 Broyden mixing:
  rms(total) = 0.21328E-02    rms(broyden)= 0.21306E-02
  rms(prec ) = 0.21946E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72910611
  -Hartree energ DENC   =    -33038.13087877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39155097
  PAW double counting   =     16385.83685826   -16389.24267092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.51783327
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548210 eV

  energy without entropy =     -215.53548210  energy(sigma->0) =     -215.53548210


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7709
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7382: real time    0.7400
  RMM-DIIS:  cpu time    3.6079: real time    3.6167
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8512
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4687: real time    6.4878

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1644861E-05  (-0.5594690E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709300 magnetization 

 Broyden mixing:
  rms(total) = 0.16391E-02    rms(broyden)= 0.16389E-02
  rms(prec ) = 0.16797E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1771
  1.1771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72910611
  -Hartree energ DENC   =    -33038.17979669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39264570
  PAW double counting   =     16386.15565444   -16389.55971283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47176599
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548375 eV

  energy without entropy =     -215.53548375  energy(sigma->0) =     -215.53548375


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7691: real time    0.7743
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    3.5239: real time    3.5324
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8506
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3892: real time    6.4080

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.1519693E-05  (-0.5747026E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5711730 magnetization 

 Broyden mixing:
  rms(total) = 0.96522E-03    rms(broyden)= 0.96498E-03
  rms(prec ) = 0.10001E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4752
  0.7333  2.2171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72910611
  -Hartree energ DENC   =    -33038.19517634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39381519
  PAW double counting   =     16386.33991831   -16389.74490115
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45662987
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548223 eV

  energy without entropy =     -215.53548223  energy(sigma->0) =     -215.53548223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7614: real time    0.7669
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7384: real time    0.7406
  RMM-DIIS:  cpu time    3.4903: real time    3.4999
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8482: real time    0.8503
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.3467: real time    6.3675

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.7376839E-06  (-0.2862224E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708252 magnetization 

 Broyden mixing:
  rms(total) = 0.34442E-03    rms(broyden)= 0.34388E-03
  rms(prec ) = 0.39150E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2620
  2.2996  0.8751  0.6113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72910611
  -Hartree energ DENC   =    -33038.23551476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39452966
  PAW double counting   =     16386.61377888   -16390.01701573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41875116
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548149 eV

  energy without entropy =     -215.53548149  energy(sigma->0) =     -215.53548149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7626: real time    0.7679
    SETDIJ:  cpu time    0.4669: real time    0.4684
    EDDIAG:  cpu time    0.7383: real time    0.7401
  RMM-DIIS:  cpu time    2.9855: real time    2.9939
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8476: real time    0.8501
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.8418: real time    5.8614

 eigenvalue-minimisations  :   159
 total energy-change (2. order) : 0.4432295E-06  (-0.7300791E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710297 magnetization 

 Broyden mixing:
  rms(total) = 0.17401E-03    rms(broyden)= 0.17295E-03
  rms(prec ) = 0.19099E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2147
  2.2473  1.3300  0.7713  0.5104

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72910611
  -Hartree energ DENC   =    -33038.22608859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39435845
  PAW double counting   =     16386.62842404   -16390.03236450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42730207
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548105 eV

  energy without entropy =     -215.53548105  energy(sigma->0) =     -215.53548105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7631: real time    0.7689
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7393: real time    0.7411
  RMM-DIIS:  cpu time    2.2809: real time    2.2869
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8476: real time    0.8497
    MIXING:  cpu time    0.0232: real time    0.0233
    --------------------------------------------
      LOOP:  cpu time    5.1412: real time    5.1585

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.1107910E-06  (-0.9584941E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710212 magnetization 

 Broyden mixing:
  rms(total) = 0.89347E-04    rms(broyden)= 0.87278E-04
  rms(prec ) = 0.98905E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1791
  2.1721  1.7103  0.7512  0.7512  0.5110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72910611
  -Hartree energ DENC   =    -33038.22666008
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39426659
  PAW double counting   =     16386.65032643   -16390.05420424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42670127
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548094 eV

  energy without entropy =     -215.53548094  energy(sigma->0) =     -215.53548094


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     35(   7)  ---------------------------------------


    POTLOK:  cpu time    0.7611: real time    0.7666
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7371: real time    0.7389
  RMM-DIIS:  cpu time    2.3286: real time    2.3354
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3148: real time    4.3304

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.1195440E-07  (-0.3094923E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710212 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72910611
  -Hartree energ DENC   =    -33038.22931355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39424879
  PAW double counting   =     16386.66722159   -16390.07096149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42416788
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548093 eV

  energy without entropy =     -215.53548093  energy(sigma->0) =     -215.53548093


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2780       2 -85.2715       3 -85.2749       4 -62.1592       5 -62.1573
       6 -62.2181       7 -62.2184       8 -62.1558       9 -62.1525      10 -62.2115
      11 -62.2141      12 -62.1568      13 -62.1573      14 -62.2088      15 -62.2173
      16 -82.9716      17 -82.9704      18 -82.9403      19 -82.9361      20 -82.9661
      21 -82.9669      22 -82.9300      23 -82.9320      24 -82.9727      25 -82.9669
      26 -82.9285      27 -82.9343
 
 
 
 E-fermi :  -6.0211     XC(G=0):  -0.5960     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4883      2.00000
      2     -48.4729      2.00000
      3     -48.4707      2.00000
      4     -48.3134      2.00000
      5     -48.3108      2.00000
      6     -48.2547      2.00000
      7     -48.1889      2.00000
      8     -48.0595      2.00000
      9     -48.0504      2.00000
     10     -28.8820      2.00000
     11     -28.8766      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7639      2.00000
     15     -28.7610      2.00000
     16     -28.7488      2.00000
     17     -28.7396      2.00000
     18     -28.7357      2.00000
     19     -28.7328      2.00000
     20     -28.7278      2.00000
     21     -28.7254      2.00000
     22     -15.3664      2.00000
     23     -14.8573      2.00000
     24     -14.8543      2.00000
     25     -14.3884      2.00000
     26     -14.2673      2.00000
     27     -14.2634      2.00000
     28     -14.2602      2.00000
     29     -14.2083      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8722      2.00000
     33     -13.8693      2.00000
     34     -12.4626      2.00000
     35     -12.4454      2.00000
     36     -12.2821      2.00000
     37     -12.2805      2.00000
     38     -12.1522      2.00000
     39     -12.1490      2.00000
     40     -12.1459      2.00000
     41     -11.9675      2.00000
     42     -11.9394      2.00000
     43     -11.9339      2.00000
     44     -11.8228      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7675      2.00000
     48     -11.7593      2.00000
     49     -11.7452      2.00000
     50     -11.7101      2.00000
     51     -11.6776      2.00000
     52     -11.6763      2.00000
     53     -11.6506      2.00000
     54     -11.5895      2.00000
     55     -11.5788      2.00000
     56     -11.3581      2.00000
     57     -11.3537      2.00000
     58     -11.3357      2.00000
     59     -11.3192      2.00000
     60     -11.2424      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0373      2.00000
     64     -11.0368      2.00000
     65     -10.9302      2.00000
     66     -10.9255      2.00000
     67     -10.6708      2.00000
     68      -9.9765      2.00000
     69      -9.9667      2.00000
     70      -8.2197      2.00000
     71      -8.0970      2.00000
     72      -7.9805      2.00000
     73      -7.9698      2.00000
     74      -7.4805      2.00000
     75      -7.2165      2.00000
     76      -7.2069      2.00000
     77      -7.0212      2.00000
     78      -7.0185      2.00000
     79      -6.1551      2.00000
     80      -6.1450      2.00000
     81      -6.1164      2.00000
     82      -3.3998      0.00000
     83      -2.8165      0.00000
     84      -2.8105      0.00000
     85      -2.5876      0.00000
     86      -2.2438      0.00000
     87      -2.2086      0.00000
     88      -2.2064      0.00000
     89      -2.0749      0.00000
     90      -1.9616      0.00000
     91      -1.9567      0.00000
     92      -1.8706      0.00000
     93      -1.8597      0.00000
     94      -1.7959      0.00000
     95      -1.7355      0.00000
     96      -1.7284      0.00000
     97      -1.6567      0.00000
     98      -1.6540      0.00000
     99      -1.5710      0.00000
    100      -1.4658      0.00000
    101      -1.3163      0.00000
    102      -1.1887      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.548   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.012   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.276  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.157   1.042   0.582   0.958   1.215  -1.929  -1.224  -0.823  -1.261  -1.535
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.042   2.617   0.994   0.147   1.884  -1.223  -2.527  -1.264  -0.168  -2.478
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.582   0.994   2.163  -0.653   1.819  -0.821  -1.262  -2.124   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.268  -1.271  -0.176   0.968 -10.163   1.852
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.215   1.884   1.819  -1.268   4.652  -1.531  -2.472  -2.257   1.843  -5.221
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.929  -1.223  -0.821  -1.271  -1.531   3.154   1.355   0.999   1.489   1.758
  0.015  -0.036  -0.014   0.383  -0.335  -0.274  -1.224  -2.527  -1.262  -0.176  -2.472   1.355   3.853   1.458   0.173   2.910
  0.022  -0.020  -0.007   0.254  -0.247  -0.200  -0.823  -1.264  -2.124   0.968  -2.257   0.999   1.458   3.497  -1.217   2.580
 -0.012  -0.032  -0.031  -0.295  -0.491  -0.506  -1.261  -0.168   0.962 -10.163   1.843   1.489   0.173  -1.217  13.029  -2.315
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.535  -2.478  -2.257   1.852  -5.221   1.758   2.910   2.580  -2.315   7.043
  0.005   0.002   0.002  -0.163  -0.053  -0.066   0.449   0.320  -0.390   0.431  -0.598  -0.307  -0.204   0.282  -0.380   0.444
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.556   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.531   0.000   5.143
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8496: real time    0.8520
    FORLOC:  cpu time    0.1443: real time    0.1447
    FORNL :  cpu time    3.5774: real time    3.5872
    STRESS:  cpu time   11.1637: real time   11.1951
    FORCOR:  cpu time    0.9032: real time    0.9058
    FORHAR:  cpu time    0.3182: real time    0.3189
    MIXING:  cpu time    0.0225: real time    0.0226
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.42070  7906.14702  6710.15019    47.97597   -19.48620   404.80292
  Hartree 11250.57239 11643.45371 10144.21153    73.17937   -57.65234   725.34981
  E(xc)    -741.38531  -743.56832  -741.59584    -0.17270     0.22505    -2.04114
  Local  -21224.39135-21724.21014-18969.94650  -126.31902    83.85081 -1191.03583
  n-local  -353.31063  -347.02489  -352.77377     0.53654    -0.59778     6.06955
  augment   305.53715   311.35546   306.13190     0.45389    -0.61182     5.34966
  Kinetic  2880.92678  2936.29105  2886.21223     4.34731    -5.73545    51.55282
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79159    -0.71742    -0.77158     0.00137    -0.00772     0.04779
  in kB      -0.14730    -0.13350    -0.14358     0.00025    -0.00144     0.00889
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.873E+00 0.215E+01 0.689E+00   0.259E-03 -.551E-03 0.267E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.149E-03 -.365E-03 0.185E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.554E-01 -.177E+01   -.440E-03 -.512E-03 -.429E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.443E-04 -.321E-03 0.202E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.182E-03 -.331E-03 -.243E-04
   0.101E+02 0.261E+03 -.120E+02   -.139E+02 -.246E+03 0.686E+01   0.372E+01 -.152E+02 0.514E+01   0.582E-04 -.690E-03 0.892E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.168E-03 -.302E-03 0.186E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.211E-03 -.495E-04 0.224E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.237E-03 -.774E-04 -.187E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.196E-03 -.431E-04 0.216E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.787E-04 -.254E-03 -.622E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.201E-03 -.158E-03 0.795E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.804E-04 -.167E-03 -.190E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.110E-03 -.150E-03 -.981E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.130E-03 -.299E-03 -.126E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.606E-04 -.482E-03 0.260E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.220E-03 -.487E-03 -.233E-04
   -.719E+02 0.623E+03 -.129E+03   0.859E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.194E-04 -.793E-03 0.405E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.177E-03 -.380E-03 0.201E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.835E-04 0.208E-05 0.565E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.642E-04 0.501E-05 -.762E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.366E-04 0.689E-04 0.305E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.445E-04 0.188E-04 -.448E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.693E-04 -.218E-03 0.460E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.340E-04 -.180E-03 -.501E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.525E-05 0.976E-05 -.576E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.218E-03 -.676E-03 -.195E-03
 -----------------------------------------------------------------------------------------------
   0.204E+00 -.143E+01 0.303E+00   0.171E-12 0.284E-12 0.568E-13   -.204E+00 0.144E+01 -.303E+00   0.186E-03 -.738E-02 0.574E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001433     -0.007357     -0.010934
      9.43321     11.41925      9.27415         0.002038     -0.005260     -0.009643
     11.17089     10.08594     11.20853         0.002083     -0.001194     -0.005251
     10.78527      8.42036      8.15802        -0.003980     -0.004645      0.001347
      8.01872      8.65475     10.88428        -0.000236     -0.005208     -0.003746
      9.86849      6.77319     10.15149        -0.015436      0.049298     -0.013717
      8.07026      8.11469      8.19945         0.001213     -0.001375      0.004497
     10.86514     11.27777      7.96453         0.000573      0.003953      0.003264
      8.00020     11.50185     10.58801         0.002283      0.003270     -0.000621
      8.16183     11.64147      7.87079         0.003029     -0.002461      0.004817
      9.95015     13.20856      9.68152        -0.006505     -0.000607     -0.004466
     12.55294      9.92499      9.84746        -0.000960     -0.000268      0.005122
      9.73974     10.27033     12.51300         0.006426      0.002493      0.005891
     12.06613     11.59334     11.95741        -0.000547     -0.002194     -0.000131
     11.92096      8.63025     12.18368         0.001168      0.001847      0.002750
     11.54747      8.22380      7.30798         0.001304     -0.001651     -0.001204
      7.14898      8.59676     11.64736        -0.001673     -0.006815      0.003027
     10.13536      5.70649     10.51851         0.009626     -0.044819      0.007683
      7.27000      7.83882      7.40687        -0.006921      0.002342     -0.004882
     11.65402     11.33235      7.11781         0.001761      0.003812      0.000121
      7.09587     11.68680     11.28807         0.000785      0.002247      0.003312
      7.39607     11.81042      7.01634         0.001330      0.004932      0.000476
     10.24505     14.30657      9.91004        -0.002490      0.003186     -0.002720
     13.48117      9.83841      9.15970         0.003124     -0.002391      0.002990
      9.00598     10.38922     13.40169        -0.001262      0.003951      0.005357
     12.63335     12.48466     12.43570        -0.001007      0.002350      0.000332
     12.38988      7.76207     12.79289         0.005706      0.002564      0.006327
 -----------------------------------------------------------------------------------
    total drift:                                0.000332      0.000355      0.000109


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548093 eV

  energy  without entropy=     -215.53548093  energy(sigma->0) =     -215.53548093
 
 d Force =-0.2156478E-05[-0.493E-04, 0.450E-04]  d Energy =-0.2299967E-05 0.143E-06
 d Force = 0.2458013E+00[ 0.246E+00, 0.246E+00]  d Ewald  = 0.2458014E+00-0.395E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2331: real time    1.2365


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  17/ 81
  Displacement:        2/  2
  Total:              34/162
    WAVPRE:  cpu time    0.3342: real time    0.3395
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   59.6293: real time   59.8192


--------------------------------------- Iteration     36(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7639: real time    0.7688
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.6954: real time    3.7059
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8524
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.7995: real time    5.8185

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1085189E-04  (-0.1008663E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708436 magnetization 

 Broyden mixing:
  rms(total) = 0.88970E-03    rms(broyden)= 0.88841E-03
  rms(prec ) = 0.91306E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84839757
  -Hartree energ DENC   =    -33038.37280833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39372905
  PAW double counting   =     16386.68365650   -16390.08743883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39941326
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549179 eV

  energy without entropy =     -215.53549179  energy(sigma->0) =     -215.53549179


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7631: real time    0.7687
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7361: real time    0.7383
  RMM-DIIS:  cpu time    3.5040: real time    3.5138
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8518
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3612: real time    6.3825

 eigenvalue-minimisations  :   187
 total energy-change (2. order) :-0.6128757E-06  (-0.1207537E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709042 magnetization 

 Broyden mixing:
  rms(total) = 0.64108E-03    rms(broyden)= 0.64074E-03
  rms(prec ) = 0.65589E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5545
  1.5545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84839757
  -Hartree energ DENC   =    -33038.35704068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39341696
  PAW double counting   =     16386.61177923   -16390.01611829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41431270
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549240 eV

  energy without entropy =     -215.53549240  energy(sigma->0) =     -215.53549240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7647: real time    0.7702
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7376: real time    0.7394
  RMM-DIIS:  cpu time    3.2779: real time    3.2874
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8516
    MIXING:  cpu time    0.0205: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1375: real time    6.1584

 eigenvalue-minimisations  :   177
 total energy-change (2. order) :-0.5150505E-06  (-0.1289777E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707576 magnetization 

 Broyden mixing:
  rms(total) = 0.30953E-03    rms(broyden)= 0.30892E-03
  rms(prec ) = 0.32623E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5313
  0.7130  2.3497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84839757
  -Hartree energ DENC   =    -33038.35331760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39299643
  PAW double counting   =     16386.52198098   -16389.92576588
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41816993
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549292 eV

  energy without entropy =     -215.53549292  energy(sigma->0) =     -215.53549292


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7704: real time    0.7753
    SETDIJ:  cpu time    0.4683: real time    0.4699
    EDDIAG:  cpu time    0.7364: real time    0.7382
  RMM-DIIS:  cpu time    2.6928: real time    2.7005
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8486: real time    0.8510
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.5569: real time    5.5755

 eigenvalue-minimisations  :   140
 total energy-change (2. order) :-0.1030094E-06  (-0.3403276E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709339 magnetization 

 Broyden mixing:
  rms(total) = 0.11645E-03    rms(broyden)= 0.11487E-03
  rms(prec ) = 0.12724E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2832
  2.3258  0.9255  0.5982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84839757
  -Hartree energ DENC   =    -33038.33964483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39285569
  PAW double counting   =     16386.43315217   -16389.83771653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43092261
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549302 eV

  energy without entropy =     -215.53549302  energy(sigma->0) =     -215.53549302


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7743
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7363: real time    0.7385
  RMM-DIIS:  cpu time    2.3260: real time    2.3325
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8489: real time    0.8514
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    5.1899: real time    5.2080

 eigenvalue-minimisations  :   116
 total energy-change (2. order) :-0.1054104E-06  (-0.7157890E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708467 magnetization 

 Broyden mixing:
  rms(total) = 0.63542E-04    rms(broyden)= 0.60600E-04
  rms(prec ) = 0.65129E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2462
  2.2330  1.4812  0.7542  0.5166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84839757
  -Hartree energ DENC   =    -33038.34422080
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39293360
  PAW double counting   =     16386.43122560   -16389.83549567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42671894
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549313 eV

  energy without entropy =     -215.53549313  energy(sigma->0) =     -215.53549313


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     36(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7696: real time    0.7755
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7378: real time    0.7396
  RMM-DIIS:  cpu time    2.2269: real time    2.2331
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2222: real time    4.2376

 eigenvalue-minimisations  :   102
 total energy-change (2. order) :-0.7263952E-07  (-0.1941769E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708467 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84839757
  -Hartree energ DENC   =    -33038.34394154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39295091
  PAW double counting   =     16386.42244938   -16389.82675183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42698319
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549320 eV

  energy without entropy =     -215.53549320  energy(sigma->0) =     -215.53549320


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2784       2 -85.2717       3 -85.2753       4 -62.1593       5 -62.1579
       6 -62.2172       7 -62.2184       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2144      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2175
      16 -82.9717      17 -82.9708      18 -82.9369      19 -82.9361      20 -82.9662
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9729      25 -82.9671
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4709      2.00000
      4     -48.3140      2.00000
      5     -48.3112      2.00000
      6     -48.2552      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8768      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7451      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7313      2.00000
     20     -28.7279      2.00000
     21     -28.7257      2.00000
     22     -15.3667      2.00000
     23     -14.8575      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9394      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7448      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6761      2.00000
     53     -11.6502      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3572      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3184      2.00000
     60     -11.2418      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2167      2.00000
     76      -7.2071      2.00000
     77      -7.0214      2.00000
     78      -7.0188      2.00000
     79      -6.1558      2.00000
     80      -6.1453      2.00000
     81      -6.1164      2.00000
     82      -3.4003      0.00000
     83      -2.8168      0.00000
     84      -2.8109      0.00000
     85      -2.5877      0.00000
     86      -2.2442      0.00000
     87      -2.2087      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9618      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8596      0.00000
     94      -1.7962      0.00000
     95      -1.7358      0.00000
     96      -1.7286      0.00000
     97      -1.6569      0.00000
     98      -1.6542      0.00000
     99      -1.5713      0.00000
    100      -1.4661      0.00000
    101      -1.3160      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.306   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.582   0.958   1.216  -1.930  -1.226  -0.823  -1.260  -1.535
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.621   0.994   0.147   1.886  -1.225  -2.531  -1.264  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.582   0.994   2.162  -0.654   1.818  -0.821  -1.262  -2.124   0.963  -2.256
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.818  -1.269   4.652  -1.531  -2.475  -2.256   1.844  -5.221
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.930  -1.225  -0.821  -1.270  -1.531   3.156   1.357   0.999   1.488   1.758
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.531  -1.262  -0.175  -2.475   1.357   3.858   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.254  -0.247  -0.200  -0.823  -1.264  -2.124   0.968  -2.256   0.999   1.458   3.497  -1.217   2.579
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.535  -2.480  -2.256   1.853  -5.221   1.758   2.913   2.579  -2.316   7.043
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.391   0.431  -0.598  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8511: real time    0.8532
    FORLOC:  cpu time    0.1437: real time    0.1444
    FORNL :  cpu time    3.5779: real time    3.5877
    STRESS:  cpu time   11.1743: real time   11.2056
    FORCOR:  cpu time    0.9022: real time    0.9048
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.51487  7906.10953  6710.21280    47.99127   -19.50184   404.80731
  Hartree 11250.62392 11643.44511 10144.26862    73.18289   -57.71837   725.36481
  E(xc)    -741.38386  -743.56667  -741.59460    -0.17271     0.22535    -2.04121
  Local  -21224.53551-21724.17923-18970.07334  -126.33258    83.94993 -1191.05961
  n-local  -353.30677  -347.01415  -352.76796     0.53335    -0.60330     6.07120
  augment   305.53723   311.35531   306.13163     0.45439    -0.61109     5.34917
  Kinetic  2880.91986  2936.27231  2886.21026     4.34952    -5.73919    51.55444
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79158    -0.73909    -0.77391     0.00613     0.00148     0.04611
  in kB      -0.14730    -0.13753    -0.14401     0.00114     0.00028     0.00858
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.691E+00   0.103E-03 0.691E-03 0.374E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.579E-04 -.502E-04 0.127E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.138E-03 0.273E-03 -.797E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.430E-04 0.216E-03 0.751E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.399E-04 0.158E-03 0.208E-05
   0.101E+02 0.261E+03 -.123E+02   -.138E+02 -.246E+03 0.714E+01   0.372E+01 -.152E+02 0.513E+01   -.322E-04 0.360E-03 0.131E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.181E-04 0.219E-03 0.679E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.103E-03 0.562E-04 0.131E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.125E-03 0.358E-05 -.813E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.128E-03 0.240E-05 0.155E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.232E-04 -.174E-03 -.668E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.176E-04 0.863E-04 0.102E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.238E-04 0.500E-04 0.261E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.913E-05 0.429E-04 0.134E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.222E-04 0.810E-04 0.610E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.340E-04 0.255E-03 0.151E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.267E-04 0.159E-03 0.781E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.109E-03 -.929E-04 0.381E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.517E-04 0.210E-03 0.756E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.284E-04 0.592E-04 0.815E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.702E-04 -.122E-04 -.172E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.701E-04 0.223E-04 0.921E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.958E-06 -.121E-03 0.113E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.816E-05 0.111E-03 0.434E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.958E-05 0.293E-04 -.871E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.217E-04 -.196E-04 -.168E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.284E-04 0.174E-03 0.826E-04
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.144E+01 0.267E+00   0.284E-12 0.000E+00 -.568E-13   -.198E+00 0.144E+01 -.269E+00   0.360E-03 0.279E-02 0.174E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001616     -0.002885     -0.008938
      9.43321     11.41925      9.27415         0.002236     -0.004920     -0.009759
     11.17089     10.08594     11.20853         0.001789     -0.001008     -0.005546
     10.78527      8.42036      8.15802        -0.004105     -0.005312      0.001063
      8.01872      8.65475     10.88428        -0.001406     -0.004657     -0.003633
      9.86849      6.77369     10.15199        -0.007909      0.017344     -0.007737
      8.07026      8.11469      8.19945         0.001168     -0.001978      0.004099
     10.86514     11.27777      7.96453         0.000685      0.003906      0.003162
      8.00020     11.50185     10.58801         0.002211      0.003251     -0.000541
      8.16183     11.64147      7.87079         0.002920     -0.002319      0.004684
      9.95015     13.20856      9.68152        -0.006577     -0.000568     -0.004392
     12.55294      9.92499      9.84746        -0.000631     -0.000128      0.004929
      9.73974     10.27033     12.51300         0.006290      0.002702      0.006145
     12.06613     11.59334     11.95741        -0.000419     -0.002218      0.000002
     11.92096      8.63025     12.18368         0.001479      0.001600      0.003105
     11.54747      8.22380      7.30798         0.001239     -0.001532     -0.001014
      7.14898      8.59676     11.64736        -0.001130     -0.006946      0.002773
     10.13536      5.70649     10.51851         0.003148     -0.017335      0.000409
      7.27000      7.83882      7.40687        -0.006962      0.002373     -0.004831
     11.65402     11.33235      7.11781         0.001691      0.003837      0.000191
      7.09587     11.68680     11.28807         0.000810      0.002309      0.003289
      7.39607     11.81042      7.01634         0.001437      0.004897      0.000607
     10.24505     14.30657      9.91004        -0.002512      0.003086     -0.002781
     13.48117      9.83841      9.15970         0.002892     -0.002394      0.003154
      9.00598     10.38922     13.40169        -0.001137      0.003911      0.005201
     12.63335     12.48466     12.43570        -0.001158      0.002231      0.000202
     12.38988      7.76207     12.79289         0.005569      0.002754      0.006158
 -----------------------------------------------------------------------------------
    total drift:                                0.000284     -0.000308     -0.000079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549320 eV

  energy  without entropy=     -215.53549320  energy(sigma->0) =     -215.53549320
 
 d Force = 0.1129701E-04[ 0.480E-05, 0.178E-04]  d Energy = 0.1227283E-04-0.976E-06
 d Force =-0.1192915E+00[-0.119E+00,-0.119E+00]  d Ewald  =-0.1192915E+00-0.105E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2426: real time    1.2460


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  18/ 81
  Displacement:        1/  2
  Total:              35/162
    WAVPRE:  cpu time    0.3120: real time    0.3649
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   52.5875: real time   52.8121


--------------------------------------- Iteration     37(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7718: real time    0.7753
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    3.6916: real time    3.7006
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8512
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8008: real time    5.8166

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2216671E-05  (-0.1962862E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707023 magnetization 

 Broyden mixing:
  rms(total) = 0.11483E-02    rms(broyden)= 0.11474E-02
  rms(prec ) = 0.11830E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85541110
  -Hartree energ DENC   =    -33038.37279650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39244460
  PAW double counting   =     16386.41528727   -16389.81963048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40459242
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549091 eV

  energy without entropy =     -215.53549091  energy(sigma->0) =     -215.53549091


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7761: real time    0.7816
    SETDIJ:  cpu time    0.4692: real time    0.4703
    EDDIAG:  cpu time    0.7372: real time    0.7394
  RMM-DIIS:  cpu time    3.6004: real time    3.6103
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8473: real time    0.8498
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4695: real time    6.4908

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.6541850E-06  (-0.2011434E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707197 magnetization 

 Broyden mixing:
  rms(total) = 0.79223E-03    rms(broyden)= 0.79196E-03
  rms(prec ) = 0.81553E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4292
  1.4292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85541110
  -Hartree energ DENC   =    -33038.35741898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39205169
  PAW double counting   =     16386.35512155   -16389.76008876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41895368
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549156 eV

  energy without entropy =     -215.53549156  energy(sigma->0) =     -215.53549156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7694: real time    0.7747
    SETDIJ:  cpu time    0.4684: real time    0.4700
    EDDIAG:  cpu time    0.7377: real time    0.7395
  RMM-DIIS:  cpu time    3.4279: real time    3.4377
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8469: real time    0.8493
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2901: real time    6.3111

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.1572043E-06  (-0.2785920E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706353 magnetization 

 Broyden mixing:
  rms(total) = 0.54316E-03    rms(broyden)= 0.54280E-03
  rms(prec ) = 0.57774E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4325
  2.3098  0.5552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85541110
  -Hartree energ DENC   =    -33038.35009811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39153858
  PAW double counting   =     16386.26316596   -16389.66794567
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42594909
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549172 eV

  energy without entropy =     -215.53549172  energy(sigma->0) =     -215.53549172


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7714
    SETDIJ:  cpu time    0.4688: real time    0.4703
    EDDIAG:  cpu time    0.7373: real time    0.7392
  RMM-DIIS:  cpu time    3.1599: real time    3.1687
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8477: real time    0.8502
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.0202: real time    6.0402

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.3113528E-06  (-0.8893006E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707185 magnetization 

 Broyden mixing:
  rms(total) = 0.14082E-03    rms(broyden)= 0.13951E-03
  rms(prec ) = 0.15395E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2666
  2.3154  0.9656  0.5188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85541110
  -Hartree energ DENC   =    -33038.33833299
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39125936
  PAW double counting   =     16386.16120393   -16389.56649774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43692058
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549141 eV

  energy without entropy =     -215.53549141  energy(sigma->0) =     -215.53549141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     37(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7713
    SETDIJ:  cpu time    0.4684: real time    0.4699
    EDDIAG:  cpu time    0.7359: real time    0.7381
  RMM-DIIS:  cpu time    2.3015: real time    2.3076
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2908: real time    4.3059

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.3462628E-07  (-0.1088811E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707185 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85541110
  -Hartree energ DENC   =    -33038.33918953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39136770
  PAW double counting   =     16386.13932305   -16389.54465070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43613852
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549137 eV

  energy without entropy =     -215.53549137  energy(sigma->0) =     -215.53549137


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2795       2 -85.2718       3 -85.2754       4 -62.1602       5 -62.1579
       6 -62.2169       7 -62.2195       8 -62.1561       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2091      15 -62.2175
      16 -82.9724      17 -82.9709      18 -82.9340      19 -82.9372      20 -82.9663
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4710      2.00000
      4     -48.3146      2.00000
      5     -48.3113      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0510      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7643      2.00000
     15     -28.7613      2.00000
     16     -28.7428      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7284      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2088      2.00000
     30     -14.2062      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7445      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6758      2.00000
     53     -11.6499      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3566      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3177      2.00000
     60     -11.2412      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0363      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0225      2.00000
     78      -7.0189      2.00000
     79      -6.1556      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4002      0.00000
     83      -2.8169      0.00000
     84      -2.8109      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9620      0.00000
     91      -1.9576      0.00000
     92      -1.8713      0.00000
     93      -1.8602      0.00000
     94      -1.7964      0.00000
     95      -1.7364      0.00000
     96      -1.7288      0.00000
     97      -1.6573      0.00000
     98      -1.6543      0.00000
     99      -1.5716      0.00000
    100      -1.4660      0.00000
    101      -1.3166      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.242   0.307  -0.492   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.584   0.958   1.218  -1.932  -1.226  -0.825  -1.260  -1.537
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.618   0.995   0.147   1.885  -1.224  -2.528  -1.265  -0.167  -2.480
 -0.025   0.023   0.008  -0.242   0.237   0.212   0.584   0.995   2.165  -0.653   1.820  -0.823  -1.263  -2.126   0.962  -2.259
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.176   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.492   0.444   0.394   1.218   1.885   1.820  -1.269   4.655  -1.533  -2.474  -2.259   1.843  -5.225
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.224  -0.823  -1.270  -1.533   3.158   1.357   1.001   1.488   1.761
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.528  -1.263  -0.176  -2.474   1.357   3.855   1.459   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.825  -1.265  -2.126   0.968  -2.259   1.001   1.459   3.500  -1.217   2.583
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.843   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.537  -2.480  -2.259   1.853  -5.225   1.761   2.913   2.583  -2.316   7.048
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.389   0.431  -0.596  -0.308  -0.204   0.281  -0.380   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8496: real time    0.8520
    FORLOC:  cpu time    0.1450: real time    0.1453
    FORNL :  cpu time    3.5749: real time    3.5851
    STRESS:  cpu time   11.1575: real time   11.1887
    FORCOR:  cpu time    0.9031: real time    0.9057
    FORHAR:  cpu time    0.3175: real time    0.3182
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.51135  7906.07380  6710.25905    47.99030   -19.42756   404.79938
  Hartree 11250.60671 11643.48868 10144.24303    73.16370   -57.60992   725.34886
  E(xc)    -741.38214  -743.56521  -741.59251    -0.17262     0.22486    -2.04113
  Local  -21224.51814-21724.21481-18970.08559  -126.30378    83.75934 -1191.03435
  n-local  -353.30249  -346.99628  -352.76534     0.53021    -0.60502     6.07178
  augment   305.53827   311.35318   306.13316     0.45452    -0.61099     5.34884
  Kinetic  2880.91623  2936.25911  2886.19646     4.35086    -5.72403    51.55097
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79152    -0.76283    -0.77305     0.01320     0.00669     0.04436
  in kB      -0.14729    -0.14195    -0.14385     0.00246     0.00125     0.00825
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.684E+00   -.426E-04 -.175E-04 -.117E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.321E-03 0.178E-03 -.580E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.285E-03 0.108E-03 -.343E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.960E-04 0.105E-03 -.183E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.101E-03 0.200E-03 -.226E-03
   0.999E+01 0.261E+03 -.120E+02   -.137E+02 -.246E+03 0.689E+01   0.372E+01 -.152E+02 0.514E+01   -.375E-04 0.678E-03 -.875E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.914E-04 0.167E-03 -.590E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.118E-03 -.570E-04 -.228E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.201E-03 0.425E-04 0.638E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.151E-03 -.483E-04 -.200E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.822E-05 0.196E-03 -.336E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.237E-03 0.191E-04 -.288E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.210E-03 0.145E-03 0.187E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.192E-03 0.284E-03 0.136E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.217E-03 0.881E-04 0.120E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.415E-04 0.112E-03 -.365E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.184E-03 0.332E-03 -.190E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.382E-03 -.110E-02 -.367E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.122E-03 0.108E-03 -.285E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.938E-05 -.138E-03 -.620E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.520E-04 0.145E-05 -.230E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.361E-04 -.161E-03 0.149E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.117E-04 -.767E-05 -.347E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.105E-04 0.350E-04 -.178E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.105E-03 0.180E-03 0.449E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.369E-04 0.473E-04 0.141E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.282E-03 0.427E-03 0.116E-03
 -----------------------------------------------------------------------------------------------
   0.192E+00 -.141E+01 0.315E+00   0.568E-13 0.512E-12 -.341E-12   -.192E+00 0.141E+01 -.310E+00   0.292E-03 0.192E-02 -.468E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001926     -0.001393     -0.014064
      9.43321     11.41925      9.27415         0.001938     -0.004824     -0.009572
     11.17089     10.08594     11.20853         0.001545     -0.001264     -0.005820
     10.78527      8.42036      8.15802        -0.002704     -0.003939      0.000066
      8.01872      8.65475     10.88428        -0.000738     -0.005297     -0.002749
      9.86849      6.77369     10.15099        -0.000705     -0.013040      0.010658
      8.07026      8.11469      8.19945        -0.000692     -0.001013      0.002853
     10.86514     11.27777      7.96453         0.000550      0.004005      0.003152
      8.00020     11.50185     10.58801         0.002152      0.003311     -0.000642
      8.16183     11.64147      7.87079         0.002922     -0.002471      0.004700
      9.95015     13.20856      9.68152        -0.006322     -0.000386     -0.004411
     12.55294      9.92499      9.84746        -0.000528     -0.000176      0.005081
      9.73974     10.27033     12.51300         0.006341      0.002634      0.006317
     12.06613     11.59334     11.95741        -0.000405     -0.002090      0.000003
     11.92096      8.63025     12.18368         0.001573      0.001213      0.003249
     11.54747      8.22380      7.30798         0.000699     -0.001704     -0.000505
      7.14898      8.59676     11.64736        -0.001292     -0.006808      0.002615
     10.13536      5.70649     10.51851        -0.003769      0.010160     -0.012347
      7.27000      7.83882      7.40687        -0.006102      0.002239     -0.004115
     11.65402     11.33235      7.11781         0.001757      0.003846      0.000146
      7.09587     11.68680     11.28807         0.000844      0.002245      0.003284
      7.39607     11.81042      7.01634         0.001369      0.004973      0.000503
     10.24505     14.30657      9.91004        -0.002573      0.003059     -0.002769
     13.48117      9.83841      9.15970         0.002886     -0.002376      0.003096
      9.00598     10.38922     13.40169        -0.001116      0.003914      0.005085
     12.63335     12.48466     12.43570        -0.001143      0.002211      0.000198
     12.38988      7.76207     12.79289         0.005441      0.002970      0.005989
 -----------------------------------------------------------------------------------
    total drift:                                0.000363     -0.000178      0.000447


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549137 eV

  energy  without entropy=     -215.53549137  energy(sigma->0) =     -215.53549137
 
 d Force =-0.1460468E-05[-0.107E-04, 0.774E-05]  d Energy =-0.1823901E-05 0.363E-06
 d Force =-0.7013555E-02[-0.689E-02,-0.714E-02]  d Ewald  =-0.7013528E-02-0.268E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2370: real time    1.2407


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  18/ 81
  Displacement:        2/  2
  Total:              36/162
    WAVPRE:  cpu time    0.3365: real time    0.3391
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2697: real time    0.2704
     LOOP+:  cpu time   48.1901: real time   48.3428


--------------------------------------- Iteration     38(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7703
    SETDIJ:  cpu time    0.4687: real time    0.4703
     EDDAV:  cpu time    3.7057: real time    3.7159
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8143: real time    5.8318

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4360896E-05  (-0.1033753E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705918 magnetization 

 Broyden mixing:
  rms(total) = 0.98521E-03    rms(broyden)= 0.98442E-03
  rms(prec ) = 0.10165E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92493031
  -Hartree energ DENC   =    -33038.42325511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39109369
  PAW double counting   =     16386.12138990   -16389.52665494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42137642
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548705 eV

  energy without entropy =     -215.53548705  energy(sigma->0) =     -215.53548705


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7713: real time    0.7769
    SETDIJ:  cpu time    0.4695: real time    0.4707
    EDDIAG:  cpu time    0.7393: real time    0.7415
  RMM-DIIS:  cpu time    3.5772: real time    3.5871
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8515
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4457: real time    6.4672

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.6498194E-06  (-0.1658031E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706396 magnetization 

 Broyden mixing:
  rms(total) = 0.73219E-03    rms(broyden)= 0.73189E-03
  rms(prec ) = 0.75156E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2612
  1.2612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92493031
  -Hartree energ DENC   =    -33038.41140594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39086036
  PAW double counting   =     16386.03821198   -16389.44390285
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43256707
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548770 eV

  energy without entropy =     -215.53548770  energy(sigma->0) =     -215.53548770


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7715: real time    0.7754
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    3.1552: real time    3.1629
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8519
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0243: real time    6.0411

 eigenvalue-minimisations  :   171
 total energy-change (2. order) : 0.1152148E-06  (-0.1292148E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705608 magnetization 

 Broyden mixing:
  rms(total) = 0.36555E-03    rms(broyden)= 0.36504E-03
  rms(prec ) = 0.37907E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5627
  0.7683  2.3570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92493031
  -Hartree energ DENC   =    -33038.40811227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39062558
  PAW double counting   =     16385.98967287   -16389.39506182
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43592776
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548758 eV

  energy without entropy =     -215.53548758  energy(sigma->0) =     -215.53548758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7662: real time    0.7717
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    2.8008: real time    2.8077
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8518
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.6642: real time    5.6816

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1854241E-06  (-0.4157781E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706761 magnetization 

 Broyden mixing:
  rms(total) = 0.11149E-03    rms(broyden)= 0.10984E-03
  rms(prec ) = 0.12265E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3208
  2.3270  0.8821  0.7532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92493031
  -Hartree energ DENC   =    -33038.39622548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39047506
  PAW double counting   =     16385.92442255   -16389.33030902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44716633
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548740 eV

  energy without entropy =     -215.53548740  energy(sigma->0) =     -215.53548740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     38(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7700
    SETDIJ:  cpu time    0.4688: real time    0.4704
    EDDIAG:  cpu time    0.7410: real time    0.7428
  RMM-DIIS:  cpu time    2.2919: real time    2.2987
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2852: real time    4.3010

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.2275920E-07  (-0.7694210E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706761 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92493031
  -Hartree energ DENC   =    -33038.40036281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39052035
  PAW double counting   =     16385.92955780   -16389.33509799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44342059
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548742 eV

  energy without entropy =     -215.53548742  energy(sigma->0) =     -215.53548742


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2797       2 -85.2720       3 -85.2754       4 -62.1604       5 -62.1582
       6 -62.2175       7 -62.2184       8 -62.1563       9 -62.1530      10 -62.2118
      11 -62.2146      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9726      17 -82.9711      18 -82.9360      19 -82.9332      20 -82.9666
      21 -82.9673      22 -82.9303      23 -82.9324      24 -82.9732      25 -82.9673
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4711      2.00000
      4     -48.3149      2.00000
      5     -48.3115      2.00000
      6     -48.2558      2.00000
      7     -48.1899      2.00000
      8     -48.0608      2.00000
      9     -48.0511      2.00000
     10     -28.8825      2.00000
     11     -28.8771      2.00000
     12     -28.7724      2.00000
     13     -28.7694      2.00000
     14     -28.7645      2.00000
     15     -28.7615      2.00000
     16     -28.7437      2.00000
     17     -28.7367      2.00000
     18     -28.7344      2.00000
     19     -28.7303      2.00000
     20     -28.7264      2.00000
     21     -28.7258      2.00000
     22     -15.3671      2.00000
     23     -14.8580      2.00000
     24     -14.8549      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2640      2.00000
     28     -14.2607      2.00000
     29     -14.2089      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8727      2.00000
     33     -13.8698      2.00000
     34     -12.4632      2.00000
     35     -12.4459      2.00000
     36     -12.2828      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1494      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9342      2.00000
     44     -11.8215      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7443      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6498      2.00000
     54     -11.5893      2.00000
     55     -11.5782      2.00000
     56     -11.3563      2.00000
     57     -11.3538      2.00000
     58     -11.3343      2.00000
     59     -11.3182      2.00000
     60     -11.2411      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0373      2.00000
     64     -11.0366      2.00000
     65     -10.9307      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2206      2.00000
     71      -8.0978      2.00000
     72      -7.9814      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2076      2.00000
     77      -7.0226      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1455      2.00000
     81      -6.1169      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2447      0.00000
     87      -2.2091      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9623      0.00000
     91      -1.9578      0.00000
     92      -1.8713      0.00000
     93      -1.8602      0.00000
     94      -1.7966      0.00000
     95      -1.7366      0.00000
     96      -1.7290      0.00000
     97      -1.6574      0.00000
     98      -1.6544      0.00000
     99      -1.5718      0.00000
    100      -1.4661      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.492   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.306   0.238   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.584   0.959   1.217  -1.932  -1.227  -0.825  -1.261  -1.536
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.620   0.995   0.148   1.886  -1.225  -2.531  -1.266  -0.168  -2.480
 -0.025   0.023   0.008  -0.241   0.238   0.212   0.584   0.995   2.165  -0.652   1.820  -0.823  -1.263  -2.127   0.960  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.959   0.148  -0.652   8.273  -1.268  -1.271  -0.177   0.966 -10.166   1.852
 -0.047   0.026   0.033  -0.492   0.444   0.394   1.217   1.886   1.820  -1.268   4.653  -1.532  -2.475  -2.258   1.843  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.225  -0.823  -1.271  -1.532   3.158   1.358   1.000   1.489   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.227  -2.531  -1.263  -0.177  -2.475   1.358   3.858   1.459   0.174   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.825  -1.266  -2.127   0.966  -2.258   1.000   1.459   3.500  -1.214   2.582
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.261  -0.168   0.960 -10.166   1.843   1.489   0.174  -1.214  13.033  -2.315
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.852  -5.223   1.760   2.913   2.582  -2.315   7.046
  0.005   0.002   0.002  -0.163  -0.053  -0.066   0.450   0.320  -0.391   0.430  -0.597  -0.307  -0.204   0.283  -0.379   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.141
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8493: real time    0.8514
    FORLOC:  cpu time    0.1433: real time    0.1437
    FORNL :  cpu time    3.7613: real time    3.7705
    STRESS:  cpu time   11.1821: real time   11.2093
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3170: real time    0.3177
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49708  7906.15073  6710.26590    47.95346   -19.46746   404.76422
  Hartree 11250.57481 11643.49200 10144.30814    73.15969   -57.63899   725.35080
  E(xc)    -741.38098  -743.56420  -741.59198    -0.17267     0.22502    -2.04116
  Local  -21224.47790-21724.28451-18970.18354  -126.27175    83.82527 -1191.01459
  n-local  -353.29520  -347.00064  -352.75519     0.53398    -0.60161     6.07853
  augment   305.53660   311.35349   306.13096     0.45401    -0.61137     5.34782
  Kinetic  2880.90027  2936.26013  2886.19585     4.34741    -5.73313    51.54535
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80664    -0.75432    -0.79117     0.00413    -0.00227     0.03097
  in kB      -0.15010    -0.14037    -0.14722     0.00077    -0.00042     0.00576
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.876E+00 0.216E+01 0.689E+00   0.999E-03 0.158E-02 0.766E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.949E-03 -.667E-03 0.971E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.598E-03 0.122E-03 -.656E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.116E-03 0.177E-03 0.384E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.470E-03 0.153E-03 0.130E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.223E-03 0.623E-04 0.480E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.138E+03   -.113E+02 -.402E+01 -.112E+02   0.109E-02 0.374E-03 0.711E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.825E-04 0.651E-05 0.357E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.407E-03 -.463E-05 -.493E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.376E-03 0.160E-03 0.337E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.242E-05 -.303E-03 0.227E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.515E-03 0.586E-04 0.408E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.454E-03 -.530E-04 -.482E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.404E-03 -.550E-03 -.353E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.339E-03 0.445E-03 -.405E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.288E-03 0.109E-03 0.252E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.361E-03 0.122E-03 0.331E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.105E-03 0.695E-03 0.338E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.143E+02 0.413E+02   -.173E-03 -.121E-03 -.598E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.298E-04 0.245E-04 0.203E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.251E-03 0.678E-04 0.866E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.294E-03 0.433E-03 0.188E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.595E-07 -.167E-03 0.167E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.272E-03 0.126E-04 0.176E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.219E-03 -.291E-04 -.241E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.185E-03 -.206E-03 -.164E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.233E-03 0.116E-03 -.246E-03
 -----------------------------------------------------------------------------------------------
   0.190E+00 -.141E+01 0.311E+00   0.398E-12 0.284E-12 -.171E-12   -.194E+00 0.141E+01 -.314E+00   0.383E-02 0.262E-02 0.296E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471         0.001954     -0.001242     -0.010257
      9.43321     11.41925      9.27415         0.002189     -0.005149     -0.009547
     11.17089     10.08594     11.20853         0.001770     -0.000969     -0.005324
     10.78527      8.42036      8.15802        -0.002176     -0.004377      0.000290
      8.01872      8.65475     10.88428        -0.001657     -0.004952     -0.003248
      9.86849      6.77369     10.15149        -0.003893      0.001278      0.002309
      8.07076      8.11469      8.19945        -0.028330     -0.009749     -0.020658
     10.86514     11.27777      7.96453         0.000678      0.004076      0.003108
      8.00020     11.50185     10.58801         0.002069      0.003403     -0.000496
      8.16183     11.64147      7.87079         0.002663     -0.002327      0.004413
      9.95015     13.20856      9.68152        -0.006457     -0.000469     -0.004400
     12.55294      9.92499      9.84746        -0.000617     -0.000178      0.005103
      9.73974     10.27033     12.51300         0.006365      0.002622      0.006242
     12.06613     11.59334     11.95741        -0.000374     -0.002191     -0.000094
     11.92096      8.63025     12.18368         0.001516      0.001410      0.003178
     11.54747      8.22380      7.30798         0.000517     -0.001614     -0.000486
      7.14898      8.59676     11.64736        -0.000988     -0.006857      0.002601
     10.13536      5.70649     10.51851        -0.000509     -0.003102     -0.006358
      7.27000      7.83882      7.40687         0.017383      0.009925      0.017581
     11.65402     11.33235      7.11781         0.001681      0.003795      0.000247
      7.09587     11.68680     11.28807         0.000965      0.002208      0.003208
      7.39607     11.81042      7.01634         0.001605      0.004855      0.000786
     10.24505     14.30657      9.91004        -0.002541      0.002981     -0.002769
     13.48117      9.83841      9.15970         0.002945     -0.002381      0.003112
      9.00598     10.38922     13.40169        -0.001120      0.003903      0.005133
     12.63335     12.48466     12.43570        -0.001166      0.002193      0.000237
     12.38988      7.76207     12.79289         0.005529      0.002909      0.006088
 -----------------------------------------------------------------------------------
    total drift:                               -0.000030      0.000011     -0.000223


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548742 eV

  energy  without entropy=     -215.53548742  energy(sigma->0) =     -215.53548742
 
 d Force =-0.4013482E-05[-0.130E-04, 0.498E-05]  d Energy =-0.3954330E-05-0.592E-07
 d Force =-0.6951921E-01[-0.695E-01,-0.695E-01]  d Ewald  =-0.6951921E-01 0.133E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2348: real time    1.2379


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  19/ 81
  Displacement:        1/  2
  Total:              37/162
    WAVPRE:  cpu time    0.3234: real time    0.3430
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   47.7458: real time   47.9050


--------------------------------------- Iteration     39(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7672: real time    0.7708
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    3.6982: real time    3.7084
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8474: real time    0.8498
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8015: real time    5.8190

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2487432E-06  (-0.2184871E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709604 magnetization 

 Broyden mixing:
  rms(total) = 0.16866E-02    rms(broyden)= 0.16856E-02
  rms(prec ) = 0.17380E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77897935
  -Hartree energ DENC   =    -33038.20262182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39167031
  PAW double counting   =     16385.92609418   -16389.33174762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49624707
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548715 eV

  energy without entropy =     -215.53548715  energy(sigma->0) =     -215.53548715


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7686: real time    0.7735
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7385: real time    0.7403
  RMM-DIIS:  cpu time    3.5740: real time    3.5827
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8485: real time    0.8506
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4371: real time    6.4557

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.1474727E-05  (-0.3795542E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709066 magnetization 

 Broyden mixing:
  rms(total) = 0.12947E-02    rms(broyden)= 0.12945E-02
  rms(prec ) = 0.13266E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2888
  1.2888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77897935
  -Hartree energ DENC   =    -33038.23827834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39248985
  PAW double counting   =     16386.12851997   -16389.53284429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46274067
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548862 eV

  energy without entropy =     -215.53548862  energy(sigma->0) =     -215.53548862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7692: real time    0.7746
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7372: real time    0.7390
  RMM-DIIS:  cpu time    3.4542: real time    3.4641
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8475: real time    0.8500
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3158: real time    6.3370

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.8509087E-06  (-0.4283012E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710761 magnetization 

 Broyden mixing:
  rms(total) = 0.76912E-03    rms(broyden)= 0.76885E-03
  rms(prec ) = 0.80029E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5233
  0.6788  2.3679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77897935
  -Hartree energ DENC   =    -33038.25194537
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39345678
  PAW double counting   =     16386.29374216   -16389.69865456
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44945165
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548777 eV

  energy without entropy =     -215.53548777  energy(sigma->0) =     -215.53548777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7634: real time    0.7687
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7374: real time    0.7397
  RMM-DIIS:  cpu time    3.3454: real time    3.3552
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8467: real time    0.8492
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2017: real time    6.2229

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4199392E-06  (-0.1994620E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708476 magnetization 

 Broyden mixing:
  rms(total) = 0.28450E-03    rms(broyden)= 0.28385E-03
  rms(prec ) = 0.31903E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2628
  2.3319  0.8694  0.5870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77897935
  -Hartree energ DENC   =    -33038.28114592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39403186
  PAW double counting   =     16386.51713855   -16389.92081867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42205804
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548735 eV

  energy without entropy =     -215.53548735  energy(sigma->0) =     -215.53548735


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7636: real time    0.7692
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7373: real time    0.7394
  RMM-DIIS:  cpu time    2.9102: real time    2.9181
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8474: real time    0.8495
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.7678: real time    5.7869

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.2570341E-06  (-0.4448768E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709525 magnetization 

 Broyden mixing:
  rms(total) = 0.13675E-03    rms(broyden)= 0.13540E-03
  rms(prec ) = 0.14815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2313
  2.1542  1.5172  0.7464  0.5073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77897935
  -Hartree energ DENC   =    -33038.27478477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39383330
  PAW double counting   =     16386.52512273   -16389.92914069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42788252
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548710 eV

  energy without entropy =     -215.53548710  energy(sigma->0) =     -215.53548710


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     39(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7700
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7360: real time    0.7381
  RMM-DIIS:  cpu time    2.3111: real time    2.3174
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2993: real time    4.3147

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.6077607E-07  (-0.8033403E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709525 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77897935
  -Hartree energ DENC   =    -33038.27341349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39372467
  PAW double counting   =     16386.54258534   -16389.94664317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42910524
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548703 eV

  energy without entropy =     -215.53548703  energy(sigma->0) =     -215.53548703


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2782       2 -85.2716       3 -85.2752       4 -62.1591       5 -62.1577
       6 -62.2163       7 -62.2196       8 -62.1558       9 -62.1526      10 -62.2116
      11 -62.2142      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2174
      16 -82.9715      17 -82.9706      18 -82.9349      19 -82.9403      20 -82.9661
      21 -82.9669      22 -82.9301      23 -82.9320      24 -82.9729      25 -82.9671
      26 -82.9286      27 -82.9343
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4709      2.00000
      4     -48.3137      2.00000
      5     -48.3111      2.00000
      6     -48.2550      2.00000
      7     -48.1890      2.00000
      8     -48.0597      2.00000
      9     -48.0506      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7725      2.00000
     13     -28.7691      2.00000
     14     -28.7641      2.00000
     15     -28.7611      2.00000
     16     -28.7463      2.00000
     17     -28.7422      2.00000
     18     -28.7358      2.00000
     19     -28.7296      2.00000
     20     -28.7287      2.00000
     21     -28.7256      2.00000
     22     -15.3665      2.00000
     23     -14.8574      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2635      2.00000
     28     -14.2604      2.00000
     29     -14.2083      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8723      2.00000
     33     -13.8693      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8229      2.00000
     45     -11.8196      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7450      2.00000
     50     -11.7101      2.00000
     51     -11.6779      2.00000
     52     -11.6760      2.00000
     53     -11.6504      2.00000
     54     -11.5891      2.00000
     55     -11.5794      2.00000
     56     -11.3577      2.00000
     57     -11.3539      2.00000
     58     -11.3368      2.00000
     59     -11.3179      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0377      2.00000
     64     -11.0363      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9766      2.00000
     69      -9.9668      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4807      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0213      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1162      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2440      0.00000
     87      -2.2086      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9616      0.00000
     91      -1.9569      0.00000
     92      -1.8706      0.00000
     93      -1.8596      0.00000
     94      -1.7961      0.00000
     95      -1.7356      0.00000
     96      -1.7285      0.00000
     97      -1.6568      0.00000
     98      -1.6541      0.00000
     99      -1.5711      0.00000
    100      -1.4661      0.00000
    101      -1.3161      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.012   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.276  -0.335  -0.246  -0.490  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.506   0.394  -0.270  -0.274  -0.200  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.582   0.957   1.216  -1.931  -1.225  -0.824  -1.259  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.993   0.146   1.885  -1.224  -2.529  -1.264  -0.166  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.582   0.993   2.162  -0.655   1.818  -0.822  -1.261  -2.123   0.965  -2.257
  0.014   0.036   0.035   0.307   0.488   0.506   0.957   0.146  -0.655   8.269  -1.269  -1.269  -0.174   0.970 -10.160   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.818  -1.269   4.653  -1.532  -2.474  -2.257   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.931  -1.224  -0.822  -1.269  -1.532   3.156   1.356   0.999   1.487   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.225  -2.529  -1.261  -0.174  -2.474   1.356   3.855   1.457   0.171   2.913
  0.022  -0.020  -0.007   0.255  -0.246  -0.200  -0.824  -1.264  -2.123   0.970  -2.257   0.999   1.457   3.496  -1.219   2.580
 -0.012  -0.032  -0.031  -0.295  -0.490  -0.505  -1.259  -0.166   0.965 -10.160   1.844   1.487   0.171  -1.219  13.026  -2.317
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.759   2.913   2.580  -2.317   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.065   0.450   0.322  -0.389   0.432  -0.597  -0.308  -0.205   0.281  -0.381   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.965   1.556   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.531   0.000   5.143
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8498: real time    0.8519
    FORLOC:  cpu time    0.1432: real time    0.1435
    FORNL :  cpu time    3.5784: real time    3.5872
    STRESS:  cpu time   11.1798: real time   11.2070
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3167: real time    0.3175
    MIXING:  cpu time    0.0221: real time    0.0222
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.52900  7906.03271  6710.20606    48.02806   -19.46207   404.84244
  Hartree 11250.65704 11643.43308 10144.20470    73.18759   -57.68644   725.36197
  E(xc)    -741.38500  -743.56764  -741.59510    -0.17267     0.22519    -2.04118
  Local  -21224.57819-21724.10165-18969.97799  -126.36529    83.88103 -1191.07856
  n-local  -353.31423  -347.00961  -352.77837     0.52954    -0.60663     6.06452
  augment   305.53838   311.35481   306.13326     0.45487    -0.61069     5.35016
  Kinetic  2880.93559  2936.27146  2886.21073     4.35294    -5.73035    51.55982
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77871    -0.74816    -0.75802     0.01504     0.01004     0.05918
  in kB      -0.14491    -0.13922    -0.14106     0.00280     0.00187     0.01101
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.866E+00 0.216E+01 0.686E+00   -.108E-02 -.110E-02 -.475E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.721E-03 0.173E-03 -.624E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.453E-03 -.208E-03 0.597E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.264E-03 -.146E-03 -.205E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.377E-03 -.188E-03 -.211E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.286E-03 -.113E-03 -.158E-03
   0.157E+03 0.149E+03 0.148E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.561E-03 -.232E-03 -.239E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.866E-04 -.500E-04 -.282E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.377E-03 -.861E-04 0.797E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.419E-03 -.195E-03 -.352E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.357E-04 0.272E-03 0.300E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.266E-03 -.410E-04 -.172E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.241E-03 -.264E-04 0.253E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.236E-03 0.285E-03 0.215E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.155E-03 -.252E-03 0.229E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.385E-03 -.777E-04 -.129E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.321E-03 -.185E-03 -.410E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.327E-03 0.599E-05 -.187E-03
   0.425E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.144E+02 0.414E+02   -.175E-03 -.384E-04 0.246E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.234E-04 -.106E-04 -.168E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.262E-03 -.136E-03 -.720E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.391E-03 -.486E-03 -.246E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.209E-04 0.155E-03 0.159E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.176E-03 0.158E-04 -.314E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.108E-03 -.381E-04 0.122E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.131E-03 0.100E-03 0.122E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.946E-04 -.552E-04 0.147E-03
 -----------------------------------------------------------------------------------------------
   0.201E+00 -.143E+01 0.268E+00   0.284E-12 0.341E-12 -.284E-12   -.196E+00 0.143E+01 -.266E+00   -.467E-02 -.266E-02 -.190E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.005556     -0.002751     -0.012879
      9.43321     11.41925      9.27415         0.001948     -0.004540     -0.009813
     11.17089     10.08594     11.20853         0.001629     -0.001254     -0.005995
     10.78527      8.42036      8.15802        -0.004705     -0.004917      0.000946
      8.01872      8.65475     10.88428        -0.000470     -0.005071     -0.003112
      9.86849      6.77369     10.15149        -0.004764      0.003110      0.000523
      8.06976      8.11469      8.19945         0.028822      0.006739      0.027687
     10.86514     11.27777      7.96453         0.000513      0.003779      0.003291
      8.00020     11.50185     10.58801         0.002360      0.003104     -0.000705
      8.16183     11.64147      7.87079         0.003200     -0.002515      0.005009
      9.95015     13.20856      9.68152        -0.006417     -0.000526     -0.004365
     12.55294      9.92499      9.84746        -0.000618     -0.000146      0.004977
      9.73974     10.27033     12.51300         0.006323      0.002673      0.006164
     12.06613     11.59334     11.95741        -0.000510     -0.002270      0.000064
     11.92096      8.63025     12.18368         0.001551      0.001394      0.003205
     11.54747      8.22380      7.30798         0.001523     -0.001648     -0.001138
      7.14898      8.59676     11.64736        -0.001458     -0.006865      0.002807
     10.13536      5.70649     10.51851        -0.000098     -0.003947     -0.005636
      7.27000      7.83882      7.40687        -0.030540     -0.005380     -0.026656
     11.65402     11.33235      7.11781         0.001811      0.003863      0.000062
      7.09587     11.68680     11.28807         0.000667      0.002329      0.003401
      7.39607     11.81042      7.01634         0.001214      0.004991      0.000347
     10.24505     14.30657      9.91004        -0.002541      0.003178     -0.002771
     13.48117      9.83841      9.15970         0.002879     -0.002415      0.003112
      9.00598     10.38922     13.40169        -0.001159      0.003912      0.005201
     12.63335     12.48466     12.43570        -0.001095      0.002300      0.000206
     12.38988      7.76207     12.79289         0.005490      0.002874      0.006068
 -----------------------------------------------------------------------------------
    total drift:                                0.000576      0.000101      0.000190


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548703 eV

  energy  without entropy=     -215.53548703  energy(sigma->0) =     -215.53548703
 
 d Force =-0.2463804E-06[-0.288E-04, 0.283E-04]  d Energy =-0.3854329E-06 0.139E-06
 d Force = 0.1459510E+00[ 0.146E+00, 0.146E+00]  d Ewald  = 0.1459510E+00 0.158E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2357: real time    1.2387


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  19/ 81
  Displacement:        2/  2
  Total:              38/162
    WAVPRE:  cpu time    0.3382: real time    0.3406
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2704: real time    0.2710
     LOOP+:  cpu time   54.1702: real time   54.3326


--------------------------------------- Iteration     40(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7624: real time    0.7734
    SETDIJ:  cpu time    0.4702: real time    0.4717
     EDDAV:  cpu time    3.6989: real time    3.7093
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    5.8040: real time    5.8292

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.4680191E-05  (-0.1084254E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707045 magnetization 

 Broyden mixing:
  rms(total) = 0.11281E-02    rms(broyden)= 0.11274E-02
  rms(prec ) = 0.11607E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92434939
  -Hartree energ DENC   =    -33038.45499753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39292250
  PAW double counting   =     16386.55892892   -16389.96286420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39221636
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549178 eV

  energy without entropy =     -215.53549178  energy(sigma->0) =     -215.53549178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7690: real time    0.7750
    SETDIJ:  cpu time    0.4683: real time    0.4698
    EDDIAG:  cpu time    0.7370: real time    0.7388
  RMM-DIIS:  cpu time    3.5723: real time    3.5826
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8517
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4352: real time    6.4572

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.7339477E-06  (-0.1854345E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707753 magnetization 

 Broyden mixing:
  rms(total) = 0.86345E-03    rms(broyden)= 0.86320E-03
  rms(prec ) = 0.88351E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3334
  1.3334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92434939
  -Hartree energ DENC   =    -33038.42960218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39237611
  PAW double counting   =     16386.43389237   -16389.83873840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41615531
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549251 eV

  energy without entropy =     -215.53549251  energy(sigma->0) =     -215.53549251


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7726: real time    0.7778
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7365: real time    0.7387
  RMM-DIIS:  cpu time    3.3839: real time    3.3929
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8519
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2506: real time    6.2708

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.2255911E-07  (-0.1909638E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706166 magnetization 

 Broyden mixing:
  rms(total) = 0.45928E-03    rms(broyden)= 0.45886E-03
  rms(prec ) = 0.47760E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5629
  0.7148  2.4110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92434939
  -Hartree energ DENC   =    -33038.42242637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177158
  PAW double counting   =     16386.32189066   -16389.72614308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42332017
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549249 eV

  energy without entropy =     -215.53549249  energy(sigma->0) =     -215.53549249


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7745: real time    0.7800
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7371: real time    0.7389
  RMM-DIIS:  cpu time    3.0906: real time    3.0981
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8509: real time    0.8530
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.9615: real time    5.9796

 eigenvalue-minimisations  :   163
 total energy-change (2. order) : 0.1542430E-06  (-0.6893538E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708328 magnetization 

 Broyden mixing:
  rms(total) = 0.16730E-03    rms(broyden)= 0.16619E-03
  rms(prec ) = 0.18482E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2751
  2.3339  0.8500  0.6414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92434939
  -Hartree energ DENC   =    -33038.40081520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39144678
  PAW double counting   =     16386.17144914   -16389.57671888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44358908
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549233 eV

  energy without entropy =     -215.53549233  energy(sigma->0) =     -215.53549233


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     40(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7715: real time    0.7767
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7374: real time    0.7395
  RMM-DIIS:  cpu time    2.3875: real time    2.3938
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3838: real time    4.3987

 eigenvalue-minimisations  :   125
 total energy-change (2. order) :-0.3323294E-07  (-0.1370963E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92434939
  -Hartree energ DENC   =    -33038.40792626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39157569
  PAW double counting   =     16386.17667901   -16389.58149159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43706411
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549237 eV

  energy without entropy =     -215.53549237  energy(sigma->0) =     -215.53549237


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2720       3 -85.2754       4 -62.1598       5 -62.1580
       6 -62.2167       7 -62.2187       8 -62.1562       9 -62.1530      10 -62.2119
      11 -62.2146      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9721      17 -82.9710      18 -82.9353      19 -82.9354      20 -82.9665
      21 -82.9672      22 -82.9304      23 -82.9324      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4712      2.00000
      4     -48.3144      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1895      2.00000
      8     -48.0602      2.00000
      9     -48.0510      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7435      2.00000
     17     -28.7380      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7277      2.00000
     21     -28.7258      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8697      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8218      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7445      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5892      2.00000
     55     -11.5786      2.00000
     56     -11.3566      2.00000
     57     -11.3539      2.00000
     58     -11.3350      2.00000
     59     -11.3181      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2170      2.00000
     76      -7.2075      2.00000
     77      -7.0217      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1454      2.00000
     81      -6.1168      2.00000
     82      -3.4007      0.00000
     83      -2.8172      0.00000
     84      -2.8111      0.00000
     85      -2.5879      0.00000
     86      -2.2445      0.00000
     87      -2.2089      0.00000
     88      -2.2067      0.00000
     89      -2.0755      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8707      0.00000
     93      -1.8599      0.00000
     94      -1.7966      0.00000
     95      -1.7361      0.00000
     96      -1.7289      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5715      0.00000
    100      -1.4664      0.00000
    101      -1.3159      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.276  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.042   0.583   0.957   1.216  -1.930  -1.225  -0.824  -1.259  -1.535
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.042   2.619   0.994   0.146   1.885  -1.224  -2.529  -1.265  -0.166  -2.479
 -0.025   0.023   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.957   0.146  -0.653   8.272  -1.267  -1.269  -0.174   0.968 -10.164   1.851
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.267   4.654  -1.531  -2.474  -2.258   1.842  -5.224
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.930  -1.224  -0.822  -1.269  -1.531   3.156   1.356   1.000   1.487   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.225  -2.529  -1.262  -0.174  -2.474   1.356   3.855   1.458   0.171   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.216   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.259  -0.166   0.962 -10.164   1.842   1.487   0.171  -1.216  13.032  -2.314
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.535  -2.479  -2.258   1.851  -5.224   1.759   2.913   2.581  -2.314   7.046
  0.005   0.002   0.002  -0.163  -0.053  -0.066   0.451   0.322  -0.390   0.430  -0.598  -0.308  -0.205   0.282  -0.379   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8489: real time    0.8510
    FORLOC:  cpu time    0.1440: real time    0.1447
    FORNL :  cpu time    3.5758: real time    3.5856
    STRESS:  cpu time   11.1582: real time   11.1892
    FORCOR:  cpu time    0.9023: real time    0.9048
    FORHAR:  cpu time    0.3179: real time    0.3186
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54821  7906.09330  6710.27163    47.97675   -19.48176   404.80063
  Hartree 11250.65787 11643.43474 10144.29624    73.14995   -57.68927   725.37893
  E(xc)    -741.38245  -743.56515  -741.59299    -0.17251     0.22525    -2.04124
  Local  -21224.61292-21724.16273-18970.16355  -126.27817    83.89939 -1191.07491
  n-local  -353.30113  -347.00531  -352.76325     0.53082    -0.60502     6.07382
  augment   305.53683   311.35398   306.13137     0.45491    -0.61063     5.34884
  Kinetic  2880.91615  2936.26103  2886.20155     4.34626    -5.73556    51.55347
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79874    -0.75145    -0.78030     0.00800     0.00241     0.03955
  in kB      -0.14863    -0.13983    -0.14520     0.00149     0.00045     0.00736
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.689E+00   0.407E-03 0.150E-02 -.147E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.385E-03 -.554E-03 0.341E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.407E-03 -.577E-04 -.505E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.109E-03 0.247E-03 0.507E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.562E-03 0.194E-03 -.126E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.128E-03 0.688E-03 0.312E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.149E-02 0.899E-03 0.111E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.228E-04 0.196E-04 0.109E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.139E-03 0.384E-04 0.223E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.168E-03 0.146E-03 0.128E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.639E-05 0.479E-05 -.189E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.148E-03 0.225E-04 0.722E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.112E-03 0.541E-05 -.145E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.893E-04 -.129E-03 -.873E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.827E-04 0.163E-03 -.121E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.297E-03 0.228E-03 0.201E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.300E-03 0.245E-03 0.251E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.264E-03 0.308E-03 0.211E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.144E+02 0.414E+02   -.586E-03 0.256E-03 -.952E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.454E-04 0.372E-04 0.102E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.116E-03 0.910E-04 0.727E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.234E-03 0.357E-03 0.164E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.941E-05 -.287E-04 -.157E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.162E-03 0.311E-04 0.528E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.787E-04 0.258E-04 -.128E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.608E-04 -.521E-04 -.657E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.596E-04 0.127E-03 -.887E-04
 -----------------------------------------------------------------------------------------------
   0.201E+00 -.145E+01 0.297E+00   0.568E-12 0.341E-12 0.000E+00   -.204E+00 0.144E+01 -.298E+00   0.302E-02 0.481E-02 0.972E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001272      0.000825     -0.010999
      9.43321     11.41925      9.27415         0.002229     -0.004860     -0.009507
     11.17089     10.08594     11.20853         0.001849     -0.000919     -0.005554
     10.78527      8.42036      8.15802        -0.003267     -0.005160      0.000653
      8.01872      8.65475     10.88428        -0.000985     -0.005474     -0.002898
      9.86849      6.77369     10.15149        -0.004766      0.002107      0.000941
      8.07026      8.11519      8.19945        -0.008019     -0.007880     -0.004732
     10.86514     11.27777      7.96453         0.000808      0.004002      0.003124
      8.00020     11.50185     10.58801         0.002150      0.003366     -0.000420
      8.16183     11.64147      7.87079         0.002831     -0.002274      0.004580
      9.95015     13.20856      9.68152        -0.006497     -0.000456     -0.004460
     12.55294      9.92499      9.84746        -0.000586     -0.000186      0.004940
      9.73974     10.27033     12.51300         0.006249      0.002637      0.006223
     12.06613     11.59334     11.95741        -0.000436     -0.002296      0.000004
     11.92096      8.63025     12.18368         0.001636      0.001371      0.003290
     11.54747      8.22380      7.30798         0.000862     -0.001499     -0.000714
      7.14898      8.59676     11.64736        -0.001168     -0.006777      0.002548
     10.13536      5.70649     10.51851        -0.000196     -0.003668     -0.005844
      7.27000      7.83882      7.40687         0.000983      0.006549      0.003003
     11.65402     11.33235      7.11781         0.001638      0.003821      0.000246
      7.09587     11.68680     11.28807         0.000915      0.002235      0.003202
      7.39607     11.81042      7.01634         0.001468      0.004886      0.000627
     10.24505     14.30657      9.91004        -0.002534      0.002949     -0.002760
     13.48117      9.83841      9.15970         0.002908     -0.002374      0.003163
      9.00598     10.38922     13.40169        -0.001086      0.003922      0.005162
     12.63335     12.48466     12.43570        -0.001167      0.002196      0.000177
     12.38988      7.76207     12.79289         0.005453      0.002957      0.006004
 -----------------------------------------------------------------------------------
    total drift:                               -0.000023     -0.000177     -0.000074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549237 eV

  energy  without entropy=     -215.53549237  energy(sigma->0) =     -215.53549237
 
 d Force = 0.4915814E-05[-0.795E-05, 0.178E-04]  d Energy = 0.5331345E-05-0.416E-06
 d Force =-0.1453700E+00[-0.145E+00,-0.145E+00]  d Ewald  =-0.1453700E+00-0.618E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2396: real time    1.2430


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  20/ 81
  Displacement:        1/  2
  Total:              39/162
    WAVPRE:  cpu time    0.3380: real time    0.3404
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   48.1564: real time   48.3373


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7711: real time    0.7745
    SETDIJ:  cpu time    0.4680: real time    0.4692
     EDDAV:  cpu time    3.6999: real time    3.7089
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8489: real time    0.8509
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8079: real time    5.8236

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.4133653E-06  (-0.1959938E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708393 magnetization 

 Broyden mixing:
  rms(total) = 0.99207E-03    rms(broyden)= 0.99128E-03
  rms(prec ) = 0.10207E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77945302
  -Hartree energ DENC   =    -33038.24452053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39208301
  PAW double counting   =     16386.16668178   -16389.57156283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45601272
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549275 eV

  energy without entropy =     -215.53549275  energy(sigma->0) =     -215.53549275


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7789: real time    0.7841
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7355: real time    0.7377
  RMM-DIIS:  cpu time    3.5794: real time    3.5893
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8522
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4515: real time    6.4728

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.1210221E-05  (-0.1823745E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708105 magnetization 

 Broyden mixing:
  rms(total) = 0.68303E-03    rms(broyden)= 0.68272E-03
  rms(prec ) = 0.70028E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5401
  1.5401

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77945302
  -Hartree energ DENC   =    -33038.25705939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39232342
  PAW double counting   =     16386.21685477   -16389.62143268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44401861
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549396 eV

  energy without entropy =     -215.53549396  energy(sigma->0) =     -215.53549396


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7771: real time    0.7826
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7347: real time    0.7365
  RMM-DIIS:  cpu time    3.3928: real time    3.4011
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2625: real time    6.2814

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.1383523E-06  (-0.1672760E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708948 magnetization 

 Broyden mixing:
  rms(total) = 0.34124E-03    rms(broyden)= 0.34070E-03
  rms(prec ) = 0.36453E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4612
  0.6669  2.2555

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77945302
  -Hartree energ DENC   =    -33038.26239012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39264719
  PAW double counting   =     16386.28541625   -16389.69041841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43858755
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549409 eV

  energy without entropy =     -215.53549409  energy(sigma->0) =     -215.53549409


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7691: real time    0.7740
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7364: real time    0.7382
  RMM-DIIS:  cpu time    2.8638: real time    2.8708
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.8563: real time    4.8712

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.9677024E-09  (-0.5569717E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708948 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77945302
  -Hartree energ DENC   =    -33038.27163751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39274658
  PAW double counting   =     16386.34254963   -16389.74717132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42982000
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549409 eV

  energy without entropy =     -215.53549409  energy(sigma->0) =     -215.53549409


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2714       3 -85.2750       4 -62.1596       5 -62.1578
       6 -62.2173       7 -62.2193       8 -62.1559       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1571      13 -62.1576      14 -62.2090      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9357      19 -82.9377      20 -82.9662
      21 -82.9669      22 -82.9301      23 -82.9321      24 -82.9730      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5937     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4734      2.00000
      3     -48.4707      2.00000
      4     -48.3141      2.00000
      5     -48.3109      2.00000
      6     -48.2551      2.00000
      7     -48.1894      2.00000
      8     -48.0603      2.00000
      9     -48.0506      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7691      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7441      2.00000
     17     -28.7409      2.00000
     18     -28.7358      2.00000
     19     -28.7300      2.00000
     20     -28.7283      2.00000
     21     -28.7256      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2676      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2825      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1491      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8225      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7448      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5891      2.00000
     55     -11.5791      2.00000
     56     -11.3572      2.00000
     57     -11.3539      2.00000
     58     -11.3360      2.00000
     59     -11.3180      2.00000
     60     -11.2416      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0974      2.00000
     72      -7.9809      2.00000
     73      -7.9700      2.00000
     74      -7.4809      2.00000
     75      -7.2169      2.00000
     76      -7.2072      2.00000
     77      -7.0221      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1453      2.00000
     81      -6.1163      2.00000
     82      -3.3999      0.00000
     83      -2.8166      0.00000
     84      -2.8107      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2067      0.00000
     89      -2.0752      0.00000
     90      -1.9617      0.00000
     91      -1.9572      0.00000
     92      -1.8712      0.00000
     93      -1.8599      0.00000
     94      -1.7961      0.00000
     95      -1.7360      0.00000
     96      -1.7286      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5714      0.00000
    100      -1.4657      0.00000
    101      -1.3166      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.306   0.237   0.488   0.443  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.044   0.583   0.959   1.217  -1.932  -1.227  -0.824  -1.261  -1.536
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.044   2.620   0.994   0.148   1.886  -1.225  -2.531  -1.265  -0.168  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.124   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.959   0.148  -0.654   8.270  -1.270  -1.271  -0.176   0.969 -10.161   1.854
 -0.047   0.026   0.033  -0.491   0.443   0.394   1.217   1.886   1.819  -1.270   4.652  -1.532  -2.475  -2.257   1.845  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.225  -0.822  -1.271  -1.532   3.158   1.358   1.000   1.489   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.227  -2.531  -1.262  -0.176  -2.475   1.358   3.857   1.459   0.173   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.124   0.969  -2.257   1.000   1.459   3.498  -1.218   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.505  -1.261  -0.168   0.963 -10.161   1.845   1.489   0.173  -1.218  13.028  -2.317
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.854  -5.223   1.760   2.913   2.581  -2.317   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.065   0.449   0.320  -0.390   0.432  -0.596  -0.307  -0.204   0.282  -0.381   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.965   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8510: real time    0.8535
    FORLOC:  cpu time    0.1442: real time    0.1446
    FORNL :  cpu time    3.5747: real time    3.5849
    STRESS:  cpu time   11.1740: real time   11.2056
    FORCOR:  cpu time    0.9042: real time    0.9067
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47791  7906.09026  6710.20008    48.00468   -19.44793   404.80602
  Hartree 11250.56893 11643.48592 10144.21028    73.19818   -57.63643   725.33247
  E(xc)    -741.38361  -743.56677  -741.59418    -0.17282     0.22495    -2.04110
  Local  -21224.44053-21724.22139-18969.99370  -126.35963    83.80742 -1191.01653
  n-local  -353.30792  -347.00498  -352.76999     0.53253    -0.60347     6.06917
  augment   305.53724   311.35327   306.13189     0.45395    -0.61149     5.34915
  Kinetic  2880.92030  2936.27125  2886.20567     4.35430    -5.72752    51.55157
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78899    -0.75375    -0.77125     0.01120     0.00555     0.05075
  in kB      -0.14682    -0.14026    -0.14352     0.00208     0.00103     0.00944
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.686E+00   0.138E-02 0.373E-03 0.120E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.105E-02 0.554E-04 0.102E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   -.708E-03 0.105E-02 -.877E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.542E-03 -.964E-04 -.606E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.582E-03 0.134E-04 0.543E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.116E-03 -.113E-02 0.187E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.401E+01 -.112E+02   -.184E-02 -.160E-02 -.187E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.669E-03 0.104E-04 0.817E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.866E-03 -.877E-04 -.597E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.670E-03 -.170E-03 0.726E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.155E-03 -.122E-02 -.730E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.797E-03 0.179E-03 0.626E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.692E-03 0.125E-04 -.787E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.686E-03 -.819E-03 -.614E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.443E-03 0.751E-03 -.571E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.673E-04 -.252E-03 -.259E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.216E-03 -.212E-03 -.454E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.542E-04 -.932E-03 -.825E-05
   0.425E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.311E-03 -.135E-02 -.354E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.281E-03 -.577E-04 0.299E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.318E-03 -.786E-04 -.243E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.127E-03 -.221E-03 0.139E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.656E-04 -.593E-03 -.267E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.243E-03 0.339E-04 0.206E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.241E-03 -.120E-05 -.230E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.289E-03 -.333E-03 -.259E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.133E-03 0.102E-03 -.165E-03
 -----------------------------------------------------------------------------------------------
   0.189E+00 -.139E+01 0.284E+00   0.171E-12 0.284E-12 -.568E-13   -.187E+00 0.140E+01 -.282E+00   -.154E-02 -.657E-02 -.182E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002388     -0.004839     -0.012092
      9.43321     11.41925      9.27415         0.001849     -0.004843     -0.009915
     11.17089     10.08594     11.20853         0.001620     -0.001352     -0.005700
     10.78527      8.42036      8.15802        -0.003593     -0.004087      0.000596
      8.01872      8.65475     10.88428        -0.001032     -0.004497     -0.003516
      9.86849      6.77369     10.15149        -0.003814      0.002177      0.001985
      8.07026      8.11419      8.19945         0.008378      0.004875      0.011589
     10.86514     11.27777      7.96453         0.000356      0.003854      0.003311
      8.00020     11.50185     10.58801         0.002343      0.003133     -0.000827
      8.16183     11.64147      7.87079         0.003179     -0.002568      0.004989
      9.95015     13.20856      9.68152        -0.006425     -0.000663     -0.004360
     12.55294      9.92499      9.84746        -0.000685     -0.000126      0.005148
      9.73974     10.27033     12.51300         0.006461      0.002665      0.006139
     12.06613     11.59334     11.95741        -0.000507     -0.002268     -0.000093
     11.92096      8.63025     12.18368         0.001409      0.001515      0.003044
     11.54747      8.22380      7.30798         0.001104     -0.001723     -0.000849
      7.14898      8.59676     11.64736        -0.001305     -0.006949      0.002851
     10.13536      5.70649     10.51851        -0.000464     -0.003248     -0.006171
      7.27000      7.83882      7.40687        -0.014023     -0.001918     -0.011886
     11.65402     11.33235      7.11781         0.001825      0.003843      0.000075
      7.09587     11.68680     11.28807         0.000728      0.002297      0.003375
      7.39607     11.81042      7.01634         0.001287      0.004930      0.000431
     10.24505     14.30657      9.91004        -0.002525      0.003224     -0.002767
     13.48117      9.83841      9.15970         0.002911     -0.002418      0.003068
      9.00598     10.38922     13.40169        -0.001182      0.003886      0.005155
     12.63335     12.48466     12.43570        -0.001076      0.002308      0.000268
     12.38988      7.76207     12.79289         0.005569      0.002794      0.006150
 -----------------------------------------------------------------------------------
    total drift:                                0.000514      0.000473      0.000322


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549409 eV

  energy  without entropy=     -215.53549409  energy(sigma->0) =     -215.53549409
 
 d Force = 0.1502480E-05[-0.487E-05, 0.788E-05]  d Energy = 0.1727738E-05-0.225E-06
 d Force = 0.1448964E+00[ 0.145E+00, 0.145E+00]  d Ewald  = 0.1448964E+00 0.232E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2399: real time    1.2433


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  20/ 81
  Displacement:        2/  2
  Total:              40/162
    WAVPRE:  cpu time    0.3130: real time    0.3674
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2699: real time    0.2709
     LOOP+:  cpu time   42.6939: real time   42.8766


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7699: real time    0.7733
    SETDIJ:  cpu time    0.4688: real time    0.4699
     EDDAV:  cpu time    3.7000: real time    3.7090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8107: real time    5.8264

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4600126E-05  (-0.1079684E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705916 magnetization 

 Broyden mixing:
  rms(total) = 0.11394E-02    rms(broyden)= 0.11387E-02
  rms(prec ) = 0.11730E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92063848
  -Hartree energ DENC   =    -33038.44546766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39190480
  PAW double counting   =     16386.34993218   -16389.75463023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39625257
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548949 eV

  energy without entropy =     -215.53548949  energy(sigma->0) =     -215.53548949


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7751: real time    0.7801
    SETDIJ:  cpu time    0.4689: real time    0.4704
    EDDIAG:  cpu time    0.7376: real time    0.7398
  RMM-DIIS:  cpu time    3.5742: real time    3.5840
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8516
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4442: real time    6.4653

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3538116E-06  (-0.1808498E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706603 magnetization 

 Broyden mixing:
  rms(total) = 0.86237E-03    rms(broyden)= 0.86211E-03
  rms(prec ) = 0.88363E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3651
  1.3651

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92063848
  -Hartree energ DENC   =    -33038.41991815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39134896
  PAW double counting   =     16386.21621939   -16389.62180111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42036293
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548985 eV

  energy without entropy =     -215.53548985  energy(sigma->0) =     -215.53548985


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7705: real time    0.7766
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7378: real time    0.7400
  RMM-DIIS:  cpu time    3.3585: real time    3.3678
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8512
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.2245: real time    6.2459

 eigenvalue-minimisations  :   185
 total energy-change (2. order) : 0.2793640E-06  (-0.2166243E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705024 magnetization 

 Broyden mixing:
  rms(total) = 0.48252E-03    rms(broyden)= 0.48211E-03
  rms(prec ) = 0.50465E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5437
  0.6806  2.4068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92063848
  -Hartree energ DENC   =    -33038.41157437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39069903
  PAW double counting   =     16386.09972252   -16389.50470189
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42865885
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548957 eV

  energy without entropy =     -215.53548957  energy(sigma->0) =     -215.53548957


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7730
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    3.1029: real time    3.1105
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.9691: real time    5.9868

 eigenvalue-minimisations  :   171
 total energy-change (2. order) : 0.4550602E-06  (-0.8190233E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706965 magnetization 

 Broyden mixing:
  rms(total) = 0.18064E-03    rms(broyden)= 0.17962E-03
  rms(prec ) = 0.20059E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2607
  2.3147  0.8671  0.6004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92063848
  -Hartree energ DENC   =    -33038.39016169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39035476
  PAW double counting   =     16385.95237414   -16389.35829640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44878392
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548911 eV

  energy without entropy =     -215.53548911  energy(sigma->0) =     -215.53548911


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     42(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7711
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7388: real time    0.7406
  RMM-DIIS:  cpu time    2.4093: real time    2.4152
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4017: real time    4.4156

 eigenvalue-minimisations  :   125
 total energy-change (2. order) : 0.3669265E-07  (-0.1612351E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706965 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92063848
  -Hartree energ DENC   =    -33038.39565984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39049436
  PAW double counting   =     16385.95448095   -16389.36008875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44373980
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548908 eV

  energy without entropy =     -215.53548908  energy(sigma->0) =     -215.53548908


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2797       2 -85.2720       3 -85.2755       4 -62.1600       5 -62.1586
       6 -62.2176       7 -62.2185       8 -62.1563       9 -62.1530      10 -62.2118
      11 -62.2146      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9723      17 -82.9714      18 -82.9361      19 -82.9333      20 -82.9665
      21 -82.9673      22 -82.9303      23 -82.9324      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4712      2.00000
      4     -48.3150      2.00000
      5     -48.3115      2.00000
      6     -48.2558      2.00000
      7     -48.1899      2.00000
      8     -48.0608      2.00000
      9     -48.0512      2.00000
     10     -28.8825      2.00000
     11     -28.8771      2.00000
     12     -28.7724      2.00000
     13     -28.7694      2.00000
     14     -28.7645      2.00000
     15     -28.7615      2.00000
     16     -28.7437      2.00000
     17     -28.7367      2.00000
     18     -28.7344      2.00000
     19     -28.7303      2.00000
     20     -28.7264      2.00000
     21     -28.7258      2.00000
     22     -15.3671      2.00000
     23     -14.8580      2.00000
     24     -14.8549      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2089      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8727      2.00000
     33     -13.8698      2.00000
     34     -12.4631      2.00000
     35     -12.4459      2.00000
     36     -12.2828      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1494      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8215      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7443      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6498      2.00000
     54     -11.5893      2.00000
     55     -11.5783      2.00000
     56     -11.3563      2.00000
     57     -11.3538      2.00000
     58     -11.3343      2.00000
     59     -11.3182      2.00000
     60     -11.2411      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0373      2.00000
     64     -11.0366      2.00000
     65     -10.9306      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2206      2.00000
     71      -8.0978      2.00000
     72      -7.9814      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2175      2.00000
     76      -7.2076      2.00000
     77      -7.0226      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1455      2.00000
     81      -6.1169      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2447      0.00000
     87      -2.2091      0.00000
     88      -2.2070      0.00000
     89      -2.0756      0.00000
     90      -1.9622      0.00000
     91      -1.9578      0.00000
     92      -1.8714      0.00000
     93      -1.8602      0.00000
     94      -1.7966      0.00000
     95      -1.7366      0.00000
     96      -1.7289      0.00000
     97      -1.6574      0.00000
     98      -1.6544      0.00000
     99      -1.5718      0.00000
    100      -1.4661      0.00000
    101      -1.3166      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.306   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.959   1.217  -1.932  -1.227  -0.824  -1.261  -1.537
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.620   0.994   0.148   1.886  -1.225  -2.530  -1.265  -0.168  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.959   0.148  -0.654   8.273  -1.267  -1.271  -0.176   0.969 -10.165   1.850
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.267   4.655  -1.533  -2.475  -2.257   1.841  -5.225
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.932  -1.225  -0.822  -1.271  -1.533   3.158   1.358   1.000   1.490   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.227  -2.530  -1.262  -0.176  -2.475   1.358   3.857   1.458   0.173   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.969  -2.257   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.261  -0.168   0.963 -10.165   1.841   1.490   0.173  -1.217  13.033  -2.313
  0.042  -0.024  -0.029   0.512  -0.437  -0.402  -1.537  -2.480  -2.257   1.850  -5.225   1.760   2.913   2.581  -2.313   7.048
  0.005   0.002   0.002  -0.163  -0.053  -0.066   0.449   0.320  -0.390   0.430  -0.598  -0.307  -0.204   0.282  -0.379   0.444
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.396   6.477   6.108  12.981
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.141
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8496: real time    0.8517
    FORLOC:  cpu time    0.1442: real time    0.1446
    FORNL :  cpu time    3.5774: real time    3.5861
    STRESS:  cpu time   11.1745: real time   11.2017
    FORCOR:  cpu time    0.9025: real time    0.9047
    FORHAR:  cpu time    0.3172: real time    0.3180
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54276  7906.14349  6710.22317    47.98810   -19.50147   404.76027
  Hartree 11250.67307 11643.49037 10144.21888    73.19684   -57.67771   725.34849
  E(xc)    -741.38137  -743.56414  -741.59148    -0.17275     0.22510    -2.04115
  Local  -21224.63460-21724.27416-18970.03547  -126.34568    83.90067 -1191.00814
  n-local  -353.29315  -347.00072  -352.75754     0.53431    -0.60186     6.07847
  augment   305.53688   311.35403   306.13189     0.45401    -0.61148     5.34776
  Kinetic  2880.91023  2936.26045  2886.18589     4.34861    -5.73472    51.54518
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80748    -0.75199    -0.78597     0.00344    -0.00146     0.03088
  in kB      -0.15026    -0.13993    -0.14626     0.00064    -0.00027     0.00575
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.873E+00 0.216E+01 0.693E+00   -.398E-03 0.864E-03 0.131E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.102E-03 -.240E-03 0.107E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.186E-03 -.237E-03 -.504E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.115E-03 0.149E-03 0.546E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.473E-03 0.717E-04 -.103E-03
   0.100E+02 0.261E+03 -.122E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.461E-04 0.604E-03 0.762E-04
   0.158E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.121E-02 0.843E-03 0.159E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.905E-04 0.614E-04 0.205E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.178E-04 0.313E-04 0.104E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.102E-03 0.195E-03 0.142E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.222E-04 0.152E-03 -.188E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.168E-03 -.344E-04 -.160E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.220E-03 -.119E-04 0.160E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.143E-03 0.199E-03 0.136E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.794E-04 -.215E-03 0.132E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.299E-03 0.169E-03 0.357E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.192E-03 0.116E-03 0.328E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.191E-03 0.215E-03 0.260E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.417E+02 0.143E+02 0.414E+02   -.905E-03 0.148E-03 -.447E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.120E-03 0.869E-04 0.859E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.667E-04 0.219E-04 0.110E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.239E-03 0.459E-03 0.274E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.211E-04 0.419E-04 -.146E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.222E-04 -.172E-05 -.158E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.719E-04 -.468E-04 -.606E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.174E-04 0.535E-04 0.188E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.593E-04 -.362E-04 -.365E-04
 -----------------------------------------------------------------------------------------------
   0.217E+00 -.141E+01 0.284E+00   0.398E-12 0.455E-12 -.341E-12   -.219E+00 0.141E+01 -.288E+00   0.129E-02 0.366E-02 0.367E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.000488     -0.001332     -0.007907
      9.43321     11.41925      9.27415         0.002189     -0.005160     -0.009502
     11.17089     10.08594     11.20853         0.001978     -0.000997     -0.005641
     10.78527      8.42036      8.15802        -0.003483     -0.004576      0.000008
      8.01872      8.65475     10.88428        -0.001378     -0.004551     -0.001981
      9.86849      6.77369     10.15149        -0.003451      0.001249      0.002031
      8.07026      8.11469      8.19995        -0.023892     -0.009784     -0.024616
     10.86514     11.27777      7.96453         0.000726      0.004064      0.003008
      8.00020     11.50185     10.58801         0.002075      0.003432     -0.000537
      8.16183     11.64147      7.87079         0.002637     -0.002334      0.004381
      9.95015     13.20856      9.68152        -0.006449     -0.000402     -0.004410
     12.55294      9.92499      9.84746        -0.000539     -0.000201      0.005035
      9.73974     10.27033     12.51300         0.006370      0.002626      0.006257
     12.06613     11.59334     11.95741        -0.000448     -0.002027      0.000087
     11.92096      8.63025     12.18368         0.001547      0.001303      0.003209
     11.54747      8.22380      7.30798         0.000874     -0.001612     -0.000541
      7.14898      8.59676     11.64736        -0.000877     -0.006934      0.002193
     10.13536      5.70649     10.51851        -0.000634     -0.003097     -0.006261
      7.27000      7.83882      7.40687         0.015548      0.009879      0.019057
     11.65402     11.33235      7.11781         0.001627      0.003792      0.000304
      7.09587     11.68680     11.28807         0.000925      0.002220      0.003239
      7.39607     11.81042      7.01634         0.001596      0.004865      0.000777
     10.24505     14.30657      9.91004        -0.002546      0.002959     -0.002761
     13.48117      9.83841      9.15970         0.002870     -0.002387      0.003129
      9.00598     10.38922     13.40169        -0.001141      0.003932      0.005186
     12.63335     12.48466     12.43570        -0.001146      0.002148      0.000174
     12.38988      7.76207     12.79289         0.005511      0.002926      0.006083
 -----------------------------------------------------------------------------------
    total drift:                                0.000117     -0.000098     -0.000225


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548908 eV

  energy  without entropy=     -215.53548908  energy(sigma->0) =     -215.53548908
 
 d Force =-0.4483828E-05[-0.172E-04, 0.823E-05]  d Energy =-0.5016464E-05 0.533E-06
 d Force =-0.1411855E+00[-0.141E+00,-0.141E+00]  d Ewald  =-0.1411855E+00-0.642E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2366: real time    1.2396


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  21/ 81
  Displacement:        1/  2
  Total:              41/162
    WAVPRE:  cpu time    0.3190: real time    0.3446
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   48.1699: real time   48.3352


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7670: real time    0.7745
    SETDIJ:  cpu time    0.4679: real time    0.4690
     EDDAV:  cpu time    3.7061: real time    3.7151
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8514
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8105: real time    5.8302

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3612797E-05  (-0.2180104E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709495 magnetization 

 Broyden mixing:
  rms(total) = 0.16752E-02    rms(broyden)= 0.16743E-02
  rms(prec ) = 0.17267E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78326823
  -Hartree energ DENC   =    -33038.20943365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39169340
  PAW double counting   =     16385.94521036   -16389.35081443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49379493
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548550 eV

  energy without entropy =     -215.53548550  energy(sigma->0) =     -215.53548550


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7745
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7398: real time    0.7420
  RMM-DIIS:  cpu time    3.5721: real time    3.5820
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4372: real time    6.4578

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.1567369E-05  (-0.3789654E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709106 magnetization 

 Broyden mixing:
  rms(total) = 0.12814E-02    rms(broyden)= 0.12812E-02
  rms(prec ) = 0.13139E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2734
  1.2734

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78326823
  -Hartree energ DENC   =    -33038.24346645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39248276
  PAW double counting   =     16386.14241401   -16389.54675611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46181503
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548707 eV

  energy without entropy =     -215.53548707  energy(sigma->0) =     -215.53548707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7729: real time    0.7780
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7390: real time    0.7408
  RMM-DIIS:  cpu time    3.4790: real time    3.4875
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3469: real time    6.3655

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.7437702E-06  (-0.4413712E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710646 magnetization 

 Broyden mixing:
  rms(total) = 0.79125E-03    rms(broyden)= 0.79099E-03
  rms(prec ) = 0.82411E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5109
  0.6512  2.3706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78326823
  -Hartree energ DENC   =    -33038.25713313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39343390
  PAW double counting   =     16386.29868763   -16389.70355955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44856892
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548632 eV

  energy without entropy =     -215.53548632  energy(sigma->0) =     -215.53548632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7627: real time    0.7682
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7383: real time    0.7406
  RMM-DIIS:  cpu time    3.3767: real time    3.3861
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8506
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.2346: real time    6.2553

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4129688E-06  (-0.2141564E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708662 magnetization 

 Broyden mixing:
  rms(total) = 0.28637E-03    rms(broyden)= 0.28572E-03
  rms(prec ) = 0.32058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2590
  2.3441  0.8620  0.5710

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78326823
  -Hartree energ DENC   =    -33038.28503574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39404177
  PAW double counting   =     16386.51432870   -16389.91809305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42238134
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548591 eV

  energy without entropy =     -215.53548591  energy(sigma->0) =     -215.53548591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7693
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7404: real time    0.7422
  RMM-DIIS:  cpu time    2.8164: real time    2.8233
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8493: real time    0.8514
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.6809: real time    5.6968

 eigenvalue-minimisations  :   149
 total energy-change (2. order) : 0.2508277E-06  (-0.4373668E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709432 magnetization 

 Broyden mixing:
  rms(total) = 0.13420E-03    rms(broyden)= 0.13283E-03
  rms(prec ) = 0.14505E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2256
  2.1710  1.4822  0.7479  0.5014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78326823
  -Hartree energ DENC   =    -33038.27997463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39383502
  PAW double counting   =     16386.52605346   -16389.93003123
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42702202
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548566 eV

  energy without entropy =     -215.53548566  energy(sigma->0) =     -215.53548566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     43(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7632: real time    0.7683
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    2.3015: real time    2.3071
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2924: real time    4.3061

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.6116898E-07  (-0.8087623E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709432 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78326823
  -Hartree energ DENC   =    -33038.27789972
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39371780
  PAW double counting   =     16386.54138532   -16389.94543979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42890295
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548560 eV

  energy without entropy =     -215.53548560  energy(sigma->0) =     -215.53548560


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2782       2 -85.2716       3 -85.2752       4 -62.1595       5 -62.1572
       6 -62.2163       7 -62.2196       8 -62.1559       9 -62.1526      10 -62.2116
      11 -62.2142      12 -62.1570      13 -62.1576      14 -62.2090      15 -62.2174
      16 -82.9718      17 -82.9703      18 -82.9348      19 -82.9402      20 -82.9661
      21 -82.9669      22 -82.9301      23 -82.9320      24 -82.9729      25 -82.9671
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5950     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4709      2.00000
      4     -48.3137      2.00000
      5     -48.3111      2.00000
      6     -48.2550      2.00000
      7     -48.1890      2.00000
      8     -48.0597      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8766      2.00000
     12     -28.7725      2.00000
     13     -28.7691      2.00000
     14     -28.7640      2.00000
     15     -28.7611      2.00000
     16     -28.7462      2.00000
     17     -28.7422      2.00000
     18     -28.7359      2.00000
     19     -28.7296      2.00000
     20     -28.7287      2.00000
     21     -28.7256      2.00000
     22     -15.3665      2.00000
     23     -14.8574      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2635      2.00000
     28     -14.2604      2.00000
     29     -14.2083      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8723      2.00000
     33     -13.8693      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8229      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7450      2.00000
     50     -11.7101      2.00000
     51     -11.6779      2.00000
     52     -11.6760      2.00000
     53     -11.6504      2.00000
     54     -11.5891      2.00000
     55     -11.5794      2.00000
     56     -11.3577      2.00000
     57     -11.3539      2.00000
     58     -11.3367      2.00000
     59     -11.3179      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0377      2.00000
     64     -11.0363      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4807      2.00000
     75      -7.2165      2.00000
     76      -7.2071      2.00000
     77      -7.0213      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1163      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2440      0.00000
     87      -2.2087      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9616      0.00000
     91      -1.9570      0.00000
     92      -1.8706      0.00000
     93      -1.8596      0.00000
     94      -1.7961      0.00000
     95      -1.7356      0.00000
     96      -1.7285      0.00000
     97      -1.6568      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.012   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.238   0.488   0.443  -0.276  -0.335  -0.247  -0.490  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.506   0.393  -0.270  -0.274  -0.200  -0.505  -0.401
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.957   1.216  -1.930  -1.225  -0.824  -1.259  -1.535
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.146   1.885  -1.224  -2.529  -1.265  -0.166  -2.479
 -0.025   0.022   0.008  -0.241   0.238   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.258
  0.014   0.036   0.035   0.307   0.488   0.506   0.957   0.146  -0.653   8.269  -1.270  -1.269  -0.174   0.968 -10.160   1.855
 -0.047   0.026   0.033  -0.491   0.443   0.393   1.216   1.885   1.819  -1.270   4.651  -1.531  -2.474  -2.258   1.846  -5.221
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.930  -1.224  -0.822  -1.269  -1.531   3.156   1.356   1.000   1.487   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.225  -2.529  -1.262  -0.174  -2.474   1.356   3.856   1.458   0.171   2.912
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.216   2.582
 -0.012  -0.032  -0.031  -0.295  -0.490  -0.505  -1.259  -0.166   0.962 -10.160   1.846   1.487   0.171  -1.216  13.026  -2.318
  0.042  -0.024  -0.029   0.512  -0.436  -0.401  -1.535  -2.479  -2.258   1.855  -5.221   1.759   2.912   2.582  -2.318   7.043
  0.005   0.002   0.002  -0.163  -0.052  -0.065   0.450   0.321  -0.390   0.432  -0.596  -0.308  -0.205   0.282  -0.381   0.442
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.965   1.556   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.531   0.000   5.143
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8505: real time    0.8526
    FORLOC:  cpu time    0.1450: real time    0.1454
    FORNL :  cpu time    3.5775: real time    3.5862
    STRESS:  cpu time   11.1768: real time   11.2040
    FORCOR:  cpu time    0.9037: real time    0.9059
    FORHAR:  cpu time    0.3172: real time    0.3180
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48361  7906.03995  6710.24850    47.99349   -19.42813   404.84638
  Hartree 11250.56279 11643.43893 10144.29736    73.15087   -57.64840   725.36642
  E(xc)    -741.38454  -743.56764  -741.59554    -0.17259     0.22510    -2.04119
  Local  -21224.42414-21724.11457-18970.12757  -126.29189    83.80647 -1191.08735
  n-local  -353.31639  -347.00966  -352.77608     0.52928    -0.60637     6.06456
  augment   305.53871   311.35487   306.13297     0.45486    -0.61063     5.35020
  Kinetic  2880.92558  2936.27124  2886.22064     4.35158    -5.72884    51.55998
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77568    -0.74818    -0.76103     0.01560     0.00918     0.05900
  in kB      -0.14434    -0.13922    -0.14162     0.00290     0.00171     0.01098
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.683E+00   -.548E-03 -.104E-02 -.994E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.583E-03 0.299E-03 -.777E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.591E-03 -.819E-04 0.529E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.165E-03 -.170E-03 -.408E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.257E-03 -.119E-03 -.207E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.144E-03 -.178E-03 -.241E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.304E-03 -.238E-03 -.596E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.672E-04 -.848E-04 -.322E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.265E-03 -.901E-05 0.251E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.309E-03 -.196E-03 -.376E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.326E-04 0.217E-03 0.309E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.273E-03 -.589E-04 -.234E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.195E-03 0.327E-04 0.272E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.242E-03 0.303E-03 0.210E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.205E-03 -.251E-03 0.222E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.389E-03 -.137E-03 -.331E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.136E-03 -.675E-04 -.357E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.174E-03 -.102E-04 -.303E-03
   0.425E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.144E+02 0.414E+02   0.273E-03 0.759E-07 -.134E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.642E-04 -.107E-03 -.224E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.161E-03 -.410E-06 -.739E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.259E-03 -.490E-03 -.315E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.214E-04 0.124E-03 0.116E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.127E-03 -.346E-04 -.104E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.322E-04 0.527E-04 0.163E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.112E-03 0.900E-04 0.106E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.141E-03 -.350E-04 0.125E-03
 -----------------------------------------------------------------------------------------------
   0.173E+00 -.143E+01 0.296E+00   0.398E-12 0.512E-12 -.341E-12   -.171E+00 0.143E+01 -.291E+00   -.190E-02 -.219E-02 -.434E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.003143     -0.002720     -0.015212
      9.43321     11.41925      9.27415         0.001983     -0.004539     -0.009828
     11.17089     10.08594     11.20853         0.001365     -0.001229     -0.005739
     10.78527      8.42036      8.15802        -0.003364     -0.004718      0.001192
      8.01872      8.65475     10.88428        -0.000725     -0.005455     -0.004402
      9.86849      6.77369     10.15149        -0.005190      0.003150      0.000832
      8.07026      8.11469      8.19895         0.024446      0.006716      0.031627
     10.86514     11.27777      7.96453         0.000491      0.003809      0.003334
      8.00020     11.50185     10.58801         0.002310      0.003095     -0.000656
      8.16183     11.64147      7.87079         0.003202     -0.002500      0.005008
      9.95015     13.20856      9.68152        -0.006431     -0.000531     -0.004370
     12.55294      9.92499      9.84746        -0.000643     -0.000130      0.005004
      9.73974     10.27033     12.51300         0.006277      0.002675      0.006196
     12.06613     11.59334     11.95741        -0.000369     -0.002289     -0.000069
     11.92096      8.63025     12.18368         0.001558      0.001392      0.003221
     11.54747      8.22380      7.30798         0.001111     -0.001642     -0.001033
      7.14898      8.59676     11.64736        -0.001568     -0.006806      0.003209
     10.13536      5.70649     10.51851         0.000010     -0.003983     -0.005701
      7.27000      7.83882      7.40687        -0.028728     -0.005309     -0.028081
     11.65402     11.33235      7.11781         0.001845      0.003869      0.000022
      7.09587     11.68680     11.28807         0.000722      0.002314      0.003354
      7.39607     11.81042      7.01634         0.001216      0.004991      0.000345
     10.24505     14.30657      9.91004        -0.002532      0.003172     -0.002778
     13.48117      9.83841      9.15970         0.002937     -0.002399      0.003103
      9.00598     10.38922     13.40169        -0.001131      0.003886      0.005130
     12.63335     12.48466     12.43570        -0.001140      0.002302      0.000243
     12.38988      7.76207     12.79289         0.005491      0.002879      0.006049
 -----------------------------------------------------------------------------------
    total drift:                                0.000411      0.000084      0.000349


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548560 eV

  energy  without entropy=     -215.53548560  energy(sigma->0) =     -215.53548560
 
 d Force =-0.3505409E-05[-0.316E-04, 0.246E-04]  d Energy =-0.3477471E-05-0.279E-07
 d Force = 0.1373703E+00[ 0.137E+00, 0.137E+00]  d Ewald  = 0.1373702E+00 0.169E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2347: real time    1.2377


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  21/ 81
  Displacement:        2/  2
  Total:              42/162
    WAVPRE:  cpu time    0.3178: real time    0.3440
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2693: real time    0.2699
     LOOP+:  cpu time   54.1265: real time   54.3091


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7645: real time    0.7689
    SETDIJ:  cpu time    0.4689: real time    0.4704
     EDDAV:  cpu time    3.6980: real time    3.7078
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8490: real time    0.8514
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    5.8010: real time    5.8191

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1322787E-05  (-0.1096422E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708961 magnetization 

 Broyden mixing:
  rms(total) = 0.11624E-02    rms(broyden)= 0.11616E-02
  rms(prec ) = 0.11946E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81867439
  -Hartree energ DENC   =    -33038.31481867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39375847
  PAW double counting   =     16386.55747808   -16389.96140539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42755937
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548698 eV

  energy without entropy =     -215.53548698  energy(sigma->0) =     -215.53548698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7678: real time    0.7720
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7375: real time    0.7393
  RMM-DIIS:  cpu time    3.6081: real time    3.6169
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4710: real time    6.4891

 eigenvalue-minimisations  :   201
 total energy-change (2. order) :-0.1077831E-05  (-0.2296697E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710109 magnetization 

 Broyden mixing:
  rms(total) = 0.94973E-03    rms(broyden)= 0.94949E-03
  rms(prec ) = 0.97105E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0748
  1.0748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81867439
  -Hartree energ DENC   =    -33038.30731863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39375123
  PAW double counting   =     16386.55456087   -16389.95891675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43462468
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548806 eV

  energy without entropy =     -215.53548806  energy(sigma->0) =     -215.53548806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7711
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7362: real time    0.7381
  RMM-DIIS:  cpu time    3.4130: real time    3.4213
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8511: real time    0.8532
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.2730: real time    6.2919

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.2872766E-06  (-0.1634992E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708963 magnetization 

 Broyden mixing:
  rms(total) = 0.54212E-03    rms(broyden)= 0.54177E-03
  rms(prec ) = 0.55604E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6117
  0.7451  2.4783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81867439
  -Hartree energ DENC   =    -33038.31214302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39379813
  PAW double counting   =     16386.57719406   -16389.98106019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43033665
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548777 eV

  energy without entropy =     -215.53548777  energy(sigma->0) =     -215.53548777


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7740
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7373: real time    0.7391
  RMM-DIIS:  cpu time    3.3194: real time    3.3275
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1843: real time    6.2027

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.3123205E-07  (-0.1101297E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710184 magnetization 

 Broyden mixing:
  rms(total) = 0.21485E-03    rms(broyden)= 0.21398E-03
  rms(prec ) = 0.23833E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2874
  2.4423  0.7100  0.7100

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81867439
  -Hartree energ DENC   =    -33038.30464903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39384141
  PAW double counting   =     16386.58091478   -16389.98523109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43742372
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548774 eV

  energy without entropy =     -215.53548774  energy(sigma->0) =     -215.53548774


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     44(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7734
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7373: real time    0.7396
  RMM-DIIS:  cpu time    2.5727: real time    2.5798
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5648: real time    4.5811

 eigenvalue-minimisations  :   134
 total energy-change (2. order) : 0.3406967E-07  (-0.2130474E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710184 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81867439
  -Hartree energ DENC   =    -33038.30866069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39383079
  PAW double counting   =     16386.58795862   -16389.99190080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43377554
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548771 eV

  energy without entropy =     -215.53548771  energy(sigma->0) =     -215.53548771


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2712       3 -85.2752       4 -62.1597       5 -62.1577
       6 -62.2168       7 -62.2190       8 -62.1566       9 -62.1526      10 -62.2110
      11 -62.2140      12 -62.1572      13 -62.1575      14 -62.2091      15 -62.2174
      16 -82.9721      17 -82.9707      18 -82.9353      19 -82.9367      20 -82.9695
      21 -82.9668      22 -82.9296      23 -82.9318      24 -82.9731      25 -82.9670
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4732      2.00000
      3     -48.4705      2.00000
      4     -48.3140      2.00000
      5     -48.3109      2.00000
      6     -48.2551      2.00000
      7     -48.1891      2.00000
      8     -48.0600      2.00000
      9     -48.0505      2.00000
     10     -28.8839      2.00000
     11     -28.8773      2.00000
     12     -28.7724      2.00000
     13     -28.7718      2.00000
     14     -28.7642      2.00000
     15     -28.7627      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7357      2.00000
     19     -28.7298      2.00000
     20     -28.7277      2.00000
     21     -28.7256      2.00000
     22     -15.3665      2.00000
     23     -14.8571      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2637      2.00000
     28     -14.2602      2.00000
     29     -14.2083      2.00000
     30     -14.2060      2.00000
     31     -14.1847      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2825      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1497      2.00000
     40     -12.1467      2.00000
     41     -11.9671      2.00000
     42     -11.9396      2.00000
     43     -11.9343      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7688      2.00000
     47     -11.7669      2.00000
     48     -11.7590      2.00000
     49     -11.7445      2.00000
     50     -11.7101      2.00000
     51     -11.6776      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5890      2.00000
     55     -11.5790      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3178      2.00000
     60     -11.2414      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0377      2.00000
     64     -11.0371      2.00000
     65     -10.9308      2.00000
     66     -10.9266      2.00000
     67     -10.6711      2.00000
     68      -9.9768      2.00000
     69      -9.9672      2.00000
     70      -8.2199      2.00000
     71      -8.0971      2.00000
     72      -7.9808      2.00000
     73      -7.9698      2.00000
     74      -7.4807      2.00000
     75      -7.2168      2.00000
     76      -7.2068      2.00000
     77      -7.0216      2.00000
     78      -7.0186      2.00000
     79      -6.1555      2.00000
     80      -6.1451      2.00000
     81      -6.1163      2.00000
     82      -3.3999      0.00000
     83      -2.8165      0.00000
     84      -2.8108      0.00000
     85      -2.5877      0.00000
     86      -2.2442      0.00000
     87      -2.2087      0.00000
     88      -2.2063      0.00000
     89      -2.0753      0.00000
     90      -1.9616      0.00000
     91      -1.9573      0.00000
     92      -1.8708      0.00000
     93      -1.8596      0.00000
     94      -1.7959      0.00000
     95      -1.7359      0.00000
     96      -1.7284      0.00000
     97      -1.6569      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4659      0.00000
    101      -1.3160      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8509: real time    0.8530
    FORLOC:  cpu time    0.1437: real time    0.1440
    FORNL :  cpu time    3.5776: real time    3.5863
    STRESS:  cpu time   11.1768: real time   11.2040
    FORCOR:  cpu time    0.9041: real time    0.9063
    FORHAR:  cpu time    0.3166: real time    0.3174
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49287  7906.05378  6710.26081    48.03536   -19.48823   404.75053
  Hartree 11250.63654 11643.44424 10144.21699    73.19891   -57.65771   725.33723
  E(xc)    -741.38513  -743.56776  -741.59513    -0.17266     0.22502    -2.04111
  Local  -21224.52557-21724.13805-18970.04409  -126.38604    83.86840 -1190.98931
  n-local  -353.31478  -347.00826  -352.78001     0.53213    -0.60424     6.07850
  augment   305.53741   311.35350   306.13263     0.45392    -0.61105     5.34868
  Kinetic  2880.93636  2936.27220  2886.21093     4.34959    -5.73118    51.54650
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78361    -0.75166    -0.75917     0.01122     0.00102     0.03102
  in kB      -0.14582    -0.13987    -0.14127     0.00209     0.00019     0.00577
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.385E-03 0.670E-03 -.225E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.784E+00 -.209E+01 0.102E+01   -.851E-04 -.439E-03 0.170E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   -.296E-03 -.254E-03 -.665E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.255E-03 0.285E-03 0.415E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.571E-03 0.307E-04 -.402E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.637E-04 0.759E-03 -.144E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.128E-02 0.588E-03 0.160E-02
   -.785E+02 -.132E+03 0.199E+03   0.665E+02 0.131E+03 -.186E+03   0.120E+02 0.911E+00 -.130E+02   0.118E-02 0.143E-03 -.880E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.160E-03 -.454E-04 -.163E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.361E-03 0.438E-04 0.739E-04
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.160E-03 -.394E-04 -.201E-03
   -.250E+03 0.695E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   0.143E-03 0.109E-03 -.408E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.147E-03 -.342E-04 0.403E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.185E-03 0.230E-03 0.854E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.783E-04 -.178E-03 0.526E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.229E-03 0.476E-03 -.900E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.181E-03 0.260E-04 0.720E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.812E-04 0.242E-03 0.632E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.732E-03 -.195E-03 -.405E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.446E+02   -.437E-03 0.210E-03 0.817E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.537E-05 -.257E-04 0.646E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.515E-03 0.202E-03 0.111E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.210E-03 -.165E-03 -.278E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.181E-04 0.310E-03 -.448E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.310E-04 -.471E-04 -.123E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.107E-03 0.685E-04 -.931E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.173E-05 -.133E-04 -.280E-04
 -----------------------------------------------------------------------------------------------
   0.186E+00 -.142E+01 0.266E+00   0.171E-12 0.341E-12 0.114E-12   -.189E+00 0.142E+01 -.265E+00   0.298E-02 0.296E-02 -.869E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001888     -0.002276     -0.011930
      9.43321     11.41925      9.27415         0.005243     -0.005017     -0.009339
     11.17089     10.08594     11.20853         0.002000     -0.001046     -0.005646
     10.78527      8.42036      8.15802        -0.003865     -0.004526      0.001105
      8.01872      8.65475     10.88428        -0.000988     -0.004904     -0.003299
      9.86849      6.77369     10.15149        -0.004290      0.002265      0.001485
      8.07026      8.11469      8.19945         0.000380     -0.001304      0.003612
     10.86564     11.27777      7.96453        -0.028383      0.003091      0.028574
      8.00020     11.50185     10.58801         0.003455      0.003158     -0.002545
      8.16183     11.64147      7.87079         0.004271     -0.002596      0.004806
      9.95015     13.20856      9.68152        -0.006799     -0.001149     -0.005022
     12.55294      9.92499      9.84746        -0.001063     -0.000213      0.005493
      9.73974     10.27033     12.51300         0.006266      0.002679      0.006110
     12.06613     11.59334     11.95741        -0.000506     -0.002213     -0.000039
     11.92096      8.63025     12.18368         0.001470      0.001308      0.003166
     11.54747      8.22380      7.30798         0.001249     -0.001694     -0.001106
      7.14898      8.59676     11.64736        -0.001225     -0.006902      0.002716
     10.13536      5.70649     10.51851        -0.000299     -0.003595     -0.005996
      7.27000      7.83882      7.40687        -0.006558      0.002237     -0.004555
     11.65402     11.33235      7.11781         0.025668      0.005313     -0.023317
      7.09587     11.68680     11.28807         0.000769      0.002300      0.003560
      7.39607     11.81042      7.01634         0.000814      0.005006      0.000257
     10.24505     14.30657      9.91004        -0.002427      0.003491     -0.002512
     13.48117      9.83841      9.15970         0.003349     -0.002457      0.002855
      9.00598     10.38922     13.40169        -0.001126      0.003897      0.005220
     12.63335     12.48466     12.43570        -0.001079      0.002272      0.000241
     12.38988      7.76207     12.79289         0.005562      0.002876      0.006105
 -----------------------------------------------------------------------------------
    total drift:                               -0.000056      0.000075      0.000128


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548771 eV

  energy  without entropy=     -215.53548771  energy(sigma->0) =     -215.53548771
 
 d Force = 0.1836651E-05[-0.124E-04, 0.161E-04]  d Energy = 0.2109209E-05-0.273E-06
 d Force =-0.3540616E-01[-0.354E-01,-0.354E-01]  d Ewald  =-0.3540616E-01 0.473E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2379: real time    1.2409


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  22/ 81
  Displacement:        1/  2
  Total:              43/162
    WAVPRE:  cpu time    0.3377: real time    0.3403
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2703: real time    0.2709
     LOOP+:  cpu time   48.6376: real time   48.7836


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7735
    SETDIJ:  cpu time    0.4681: real time    0.4697
     EDDAV:  cpu time    3.6926: real time    3.7028
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8478: real time    0.8503
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.7980: real time    5.8163

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1500124E-05  (-0.2208312E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706581 magnetization 

 Broyden mixing:
  rms(total) = 0.16239E-02    rms(broyden)= 0.16228E-02
  rms(prec ) = 0.16696E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88523216
  -Hartree energ DENC   =    -33038.42519619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39258014
  PAW double counting   =     16386.58697502   -16389.99090615
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38255674
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548624 eV

  energy without entropy =     -215.53548624  energy(sigma->0) =     -215.53548624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7748: real time    0.7810
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7373: real time    0.7396
  RMM-DIIS:  cpu time    3.5639: real time    3.5742
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8479: real time    0.8503
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4321: real time    6.4546

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1899760E-05  (-0.4331089E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705886 magnetization 

 Broyden mixing:
  rms(total) = 0.13347E-02    rms(broyden)= 0.13345E-02
  rms(prec ) = 0.13636E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1211
  1.1211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88523216
  -Hartree energ DENC   =    -33038.40155960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39178311
  PAW double counting   =     16386.39459109   -16389.79938902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40453140
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548814 eV

  energy without entropy =     -215.53548814  energy(sigma->0) =     -215.53548814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7762: real time    0.7797
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7375: real time    0.7394
  RMM-DIIS:  cpu time    3.5040: real time    3.5125
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8502
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.3738: real time    6.3909

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.8396128E-06  (-0.3109667E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705664 magnetization 

 Broyden mixing:
  rms(total) = 0.70413E-03    rms(broyden)= 0.70385E-03
  rms(prec ) = 0.72189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6349
  0.7894  2.4804

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88523216
  -Hartree energ DENC   =    -33038.38618049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39089002
  PAW double counting   =     16386.21599124   -16389.62087252
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41893323
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548730 eV

  energy without entropy =     -215.53548730  energy(sigma->0) =     -215.53548730


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7718
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7382: real time    0.7400
  RMM-DIIS:  cpu time    3.2885: real time    3.2965
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8485: real time    0.8506
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.1530: real time    6.1691

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4610374E-06  (-0.1799548E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707109 magnetization 

 Broyden mixing:
  rms(total) = 0.23654E-03    rms(broyden)= 0.23574E-03
  rms(prec ) = 0.26214E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3268
  2.4524  0.7641  0.7641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88523216
  -Hartree energ DENC   =    -33038.36431410
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39020287
  PAW double counting   =     16385.94792458   -16389.35379134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43912653
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548684 eV

  energy without entropy =     -215.53548684  energy(sigma->0) =     -215.53548684


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     45(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7639: real time    0.7694
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7369: real time    0.7391
  RMM-DIIS:  cpu time    2.6671: real time    2.6746
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6556: real time    4.6721

 eigenvalue-minimisations  :   141
 total energy-change (2. order) : 0.5603215E-07  (-0.3208087E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707109 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.88523216
  -Hartree energ DENC   =    -33038.37155692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39037524
  PAW double counting   =     16385.95077561   -16389.35627926
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43241913
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548679 eV

  energy without entropy =     -215.53548679  energy(sigma->0) =     -215.53548679


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2724       3 -85.2754       4 -62.1598       5 -62.1581
       6 -62.2171       7 -62.2191       8 -62.1557       9 -62.1529      10 -62.2124
      11 -62.2148      12 -62.1572      13 -62.1578      14 -62.2092      15 -62.2176
      16 -82.9720      17 -82.9711      18 -82.9357      19 -82.9369      20 -82.9632
      21 -82.9673      22 -82.9308      23 -82.9325      24 -82.9729      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4715      2.00000
      4     -48.3144      2.00000
      5     -48.3117      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0603      2.00000
      9     -48.0513      2.00000
     10     -28.8812      2.00000
     11     -28.8761      2.00000
     12     -28.7724      2.00000
     13     -28.7678      2.00000
     14     -28.7644      2.00000
     15     -28.7588      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7360      2.00000
     19     -28.7301      2.00000
     20     -28.7284      2.00000
     21     -28.7258      2.00000
     22     -15.3671      2.00000
     23     -14.8582      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2677      2.00000
     27     -14.2637      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2826      2.00000
     37     -12.2805      2.00000
     38     -12.1522      2.00000
     39     -12.1488      2.00000
     40     -12.1456      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9337      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7695      2.00000
     47     -11.7670      2.00000
     48     -11.7593      2.00000
     49     -11.7448      2.00000
     50     -11.7103      2.00000
     51     -11.6779      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5892      2.00000
     55     -11.5786      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0914      2.00000
     62     -11.0716      2.00000
     63     -11.0373      2.00000
     64     -11.0358      2.00000
     65     -10.9302      2.00000
     66     -10.9249      2.00000
     67     -10.6707      2.00000
     68      -9.9769      2.00000
     69      -9.9668      2.00000
     70      -8.2204      2.00000
     71      -8.0978      2.00000
     72      -7.9812      2.00000
     73      -7.9706      2.00000
     74      -7.4814      2.00000
     75      -7.2171      2.00000
     76      -7.2078      2.00000
     77      -7.0222      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8173      0.00000
     84      -2.8110      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2091      0.00000
     88      -2.2071      0.00000
     89      -2.0754      0.00000
     90      -1.9622      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7362      0.00000
     96      -1.7290      0.00000
     97      -1.6573      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3166      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.552   0.000   2.524
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.533   0.000   5.145
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8496: real time    0.8517
    FORLOC:  cpu time    0.1436: real time    0.1440
    FORNL :  cpu time    3.5763: real time    3.5850
    STRESS:  cpu time   11.1748: real time   11.2020
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3173: real time    0.3180
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53322  7906.12964  6710.21116    47.94617   -19.44135   404.85628
  Hartree 11250.59213 11643.47462 10144.29431    73.14840   -57.66941   725.37638
  E(xc)    -741.38077  -743.56399  -741.59187    -0.17268     0.22518    -2.04122
  Local  -21224.52841-21724.24245-18970.11717  -126.25109    83.83978 -1191.10461
  n-local  -353.29465  -347.00209  -352.75349     0.53139    -0.60403     6.06451
  augment   305.53707   311.35430   306.13113     0.45493    -0.61104     5.34928
  Kinetic  2880.90096  2936.26115  2886.19706     4.35076    -5.73217    51.55862
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80175    -0.75013    -0.79019     0.00787     0.00695     0.05924
  in kB      -0.14919    -0.13959    -0.14704     0.00147     0.00129     0.01102
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.492E-03 -.292E-03 0.108E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.773E+00 -.208E+01 0.102E+01   0.218E-03 -.212E-02 -.556E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.889E-03 -.171E-02 -.732E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.819E-03 -.289E-03 0.103E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.753E-03 -.144E-03 -.576E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.239E-03 0.108E-02 -.237E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.711E-03 0.182E-03 0.891E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.910E+00 -.130E+02   -.152E-02 -.496E-03 0.111E-02
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.524E-03 -.208E-03 0.651E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.838E-03 0.387E-04 -.337E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   -.116E-03 0.762E-03 0.443E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.416E-03 -.420E-03 0.622E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.143E-03 -.222E-03 -.224E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.218E-03 -.348E-03 0.751E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.325E-03 0.182E-03 -.265E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.479E-03 -.613E-03 0.750E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.290E-03 -.422E-04 -.177E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.690E-04 0.399E-03 -.236E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.178E-03 0.111E-03 0.401E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.591E+03   -.414E+02 -.289E+01 0.445E+02   0.142E-02 -.400E-03 -.194E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.379E-04 -.102E-03 0.955E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.774E-03 0.101E-03 -.846E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.283E-03 0.590E-03 0.496E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.142E-03 -.616E-03 0.743E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.242E-04 -.117E-03 -.139E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.127E-03 -.820E-04 0.196E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.208E-03 0.641E-04 -.158E-03
 -----------------------------------------------------------------------------------------------
   0.206E+00 -.142E+01 0.311E+00   0.284E-12 0.114E-12 -.341E-12   -.201E+00 0.143E+01 -.316E+00   -.378E-02 -.472E-02 0.430E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001848     -0.001849     -0.011356
      9.43321     11.41925      9.27415        -0.000981     -0.004610     -0.010111
     11.17089     10.08594     11.20853         0.001411     -0.001137     -0.005659
     10.78527      8.42036      8.15802        -0.003034     -0.004763      0.000198
      8.01872      8.65475     10.88428        -0.001108     -0.005120     -0.003056
      9.86849      6.77369     10.15149        -0.004424      0.002230      0.001321
      8.07026      8.11469      8.19945         0.000258     -0.001717      0.003506
     10.86464     11.27777      7.96453         0.029645      0.004734     -0.022181
      8.00020     11.50185     10.58801         0.000950      0.003314      0.001358
      8.16183     11.64147      7.87079         0.001531     -0.002277      0.004582
      9.95015     13.20856      9.68152        -0.006041      0.000266     -0.003678
     12.55294      9.92499      9.84746        -0.000187     -0.000137      0.004593
      9.73974     10.27033     12.51300         0.006384      0.002599      0.006334
     12.06613     11.59334     11.95741        -0.000361     -0.002207      0.000034
     11.92096      8.63025     12.18368         0.001586      0.001438      0.003224
     11.54747      8.22380      7.30798         0.000709     -0.001548     -0.000475
      7.14898      8.59676     11.64736        -0.001147     -0.006834      0.002604
     10.13536      5.70649     10.51851        -0.000340     -0.003394     -0.005983
      7.27000      7.83882      7.40687        -0.006540      0.002347     -0.004448
     11.65402     11.33235      7.11781        -0.022258      0.002344      0.023689
      7.09587     11.68680     11.28807         0.000891      0.002232      0.003009
      7.39607     11.81042      7.01634         0.002006      0.004813      0.000872
     10.24505     14.30657      9.91004        -0.002670      0.002600     -0.003045
     13.48117      9.83841      9.15970         0.002466     -0.002330      0.003351
      9.00598     10.38922     13.40169        -0.001133      0.003905      0.005085
     12.63335     12.48466     12.43570        -0.001204      0.002182      0.000190
     12.38988      7.76207     12.79289         0.005438      0.002920      0.006041
 -----------------------------------------------------------------------------------
    total drift:                                0.000805      0.000191     -0.000241


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548679 eV

  energy  without entropy=     -215.53548679  energy(sigma->0) =     -215.53548679
 
 d Force =-0.6312137E-06[-0.296E-04, 0.284E-04]  d Energy =-0.9229771E-06 0.292E-06
 d Force =-0.6655779E-01[-0.666E-01,-0.665E-01]  d Ewald  =-0.6655777E-01-0.210E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2343: real time    1.2373


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  22/ 81
  Displacement:        2/  2
  Total:              44/162
    WAVPRE:  cpu time    0.3189: real time    0.3501
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   48.7281: real time   49.0126


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7653: real time    0.7686
    SETDIJ:  cpu time    0.4675: real time    0.4686
     EDDAV:  cpu time    3.7019: real time    3.7110
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8056: real time    5.8212

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.7585993E-05  (-0.1035023E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707519 magnetization 

 Broyden mixing:
  rms(total) = 0.90545E-03    rms(broyden)= 0.90458E-03
  rms(prec ) = 0.93212E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78622303
  -Hartree energ DENC   =    -33038.24639731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39121538
  PAW double counting   =     16385.94816557   -16389.35373809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45934852
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549443 eV

  energy without entropy =     -215.53549443  energy(sigma->0) =     -215.53549443


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7727
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    3.5316: real time    3.5403
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8544: real time    0.8565
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3991: real time    6.4174

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1173263E-05  (-0.1581194E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707874 magnetization 

 Broyden mixing:
  rms(total) = 0.70935E-03    rms(broyden)= 0.70906E-03
  rms(prec ) = 0.72614E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1886
  1.1886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78622303
  -Hartree energ DENC   =    -33038.25874915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39159396
  PAW double counting   =     16386.04744705   -16389.45282581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44757019
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549560 eV

  energy without entropy =     -215.53549560  energy(sigma->0) =     -215.53549560


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7701: real time    0.7758
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7362: real time    0.7380
  RMM-DIIS:  cpu time    3.2334: real time    3.2424
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8553
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.1001: real time    6.1207

 eigenvalue-minimisations  :   170
 total energy-change (2. order) : 0.1014632E-07  (-0.1226557E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708071 magnetization 

 Broyden mixing:
  rms(total) = 0.36524E-03    rms(broyden)= 0.36472E-03
  rms(prec ) = 0.37715E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5672
  0.7546  2.3799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78622303
  -Hartree energ DENC   =    -33038.26689082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39204543
  PAW double counting   =     16386.15164469   -16389.55716841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43973502
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549559 eV

  energy without entropy =     -215.53549559  energy(sigma->0) =     -215.53549559


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7715: real time    0.7765
    SETDIJ:  cpu time    0.4684: real time    0.4699
    EDDIAG:  cpu time    0.7366: real time    0.7388
  RMM-DIIS:  cpu time    2.9798: real time    2.9879
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8536: real time    0.8556
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.8499: real time    5.8688

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.1822809E-06  (-0.6361450E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707346 magnetization 

 Broyden mixing:
  rms(total) = 0.16507E-03    rms(broyden)= 0.16395E-03
  rms(prec ) = 0.18227E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2899
  2.4730  0.8138  0.5830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78622303
  -Hartree energ DENC   =    -33038.27761076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39235236
  PAW double counting   =     16386.28647379   -16389.69171568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42960402
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549577 eV

  energy without entropy =     -215.53549577  energy(sigma->0) =     -215.53549577


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     46(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7717: real time    0.7771
    SETDIJ:  cpu time    0.4689: real time    0.4703
    EDDIAG:  cpu time    0.7380: real time    0.7398
  RMM-DIIS:  cpu time    2.3931: real time    2.4001
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3905: real time    4.4063

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.6658956E-07  (-0.1137158E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707346 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78622303
  -Hartree energ DENC   =    -33038.27501091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39228868
  PAW double counting   =     16386.29492672   -16389.70029832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43201043
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549571 eV

  energy without entropy =     -215.53549571  energy(sigma->0) =     -215.53549571


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2719       3 -85.2752       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1560       9 -62.1529      10 -62.2118
      11 -62.2147      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9365      20 -82.9665
      21 -82.9672      22 -82.9303      23 -82.9325      24 -82.9729      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4711      2.00000
      4     -48.3142      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1894      2.00000
      8     -48.0601      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8768      2.00000
     12     -28.7723      2.00000
     13     -28.7694      2.00000
     14     -28.7642      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7360      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3667      2.00000
     23     -14.8578      2.00000
     24     -14.8546      2.00000
     25     -14.3887      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2606      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8724      2.00000
     33     -13.8696      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2809      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1460      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9304      2.00000
     66     -10.9260      2.00000
     67     -10.6707      2.00000
     68      -9.9767      2.00000
     69      -9.9671      2.00000
     70      -8.2201      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2169      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1556      2.00000
     80      -6.1453      2.00000
     81      -6.1164      2.00000
     82      -3.4003      0.00000
     83      -2.8166      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0750      0.00000
     90      -1.9620      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8600      0.00000
     94      -1.7963      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6570      0.00000
     98      -1.6543      0.00000
     99      -1.5714      0.00000
    100      -1.4662      0.00000
    101      -1.3163      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8493: real time    0.8514
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5761: real time    3.5860
    STRESS:  cpu time   11.1745: real time   11.2058
    FORCOR:  cpu time    0.9030: real time    0.9055
    FORHAR:  cpu time    0.3179: real time    0.3186
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49197  7906.08281  6710.20024    47.98612   -19.46348   404.77999
  Hartree 11250.58590 11643.47641 10144.21206    73.19556   -57.69330   725.35780
  E(xc)    -741.38313  -743.56626  -741.59369    -0.17286     0.22537    -2.04125
  Local  -21224.47407-21724.20346-18969.99775  -126.34120    83.89098 -1191.03052
  n-local  -353.30398  -347.00356  -352.76625     0.53360    -0.60553     6.07137
  augment   305.53739   311.35477   306.13225     0.45360    -0.61114     5.34979
  Kinetic  2880.91578  2936.26825  2886.20178     4.35428    -5.73855    51.55565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79144    -0.75236    -0.77267     0.00909     0.00436     0.04283
  in kB      -0.14727    -0.14000    -0.14378     0.00169     0.00081     0.00797
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.280E-04 0.645E-03 -.360E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.375E-03 0.102E-02 0.181E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.889E-04 0.806E-03 -.419E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.208E-03 0.223E-03 -.221E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.154E-03 0.125E-03 0.123E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.752E-04 -.249E-03 0.594E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.137E-03 0.487E-04 -.193E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.132E+03 -.187E+03   0.120E+02 0.905E+00 -.130E+02   0.878E-03 0.594E-03 -.590E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.233E-03 0.123E-03 -.315E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.401E-03 0.553E-04 0.151E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   0.690E-04 -.281E-03 -.240E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.274E-04 0.250E-03 -.222E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.143E-04 0.110E-03 -.202E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.343E-04 0.136E-03 -.110E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.915E-04 -.389E-05 0.456E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.181E-03 0.342E-03 -.206E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.792E-04 0.775E-04 0.480E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.231E-04 -.707E-04 0.699E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.332E-05 0.587E-04 -.414E-04
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.286E+01 0.445E+02   -.979E-03 0.629E-03 0.125E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.752E-04 0.136E-03 -.167E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.349E-03 0.957E-04 0.361E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.126E-03 -.152E-03 -.267E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.430E-04 0.360E-03 -.276E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.520E-05 0.930E-04 0.857E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.436E-05 0.732E-04 -.150E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.756E-04 -.359E-06 0.459E-04
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.145E+01 0.290E+00   0.284E-12 0.227E-12 -.341E-12   -.197E+00 0.145E+01 -.288E+00   0.178E-02 0.524E-02 -.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001794     -0.001970     -0.011565
      9.43321     11.41925      9.27415         0.002258     -0.001669     -0.009769
     11.17089     10.08594     11.20853         0.001677     -0.001064     -0.005711
     10.78527      8.42036      8.15802        -0.003397     -0.004424      0.000563
      8.01872      8.65475     10.88428        -0.000939     -0.004991     -0.003271
      9.86849      6.77369     10.15149        -0.004324      0.002083      0.001416
      8.07026      8.11469      8.19945         0.000395     -0.001420      0.003587
     10.86514     11.27827      7.96453        -0.000407     -0.000936      0.004422
      8.00020     11.50185     10.58801         0.001952      0.002555     -0.000428
      8.16183     11.64147      7.87079         0.002694     -0.002955      0.004714
      9.95015     13.20856      9.68152        -0.006847     -0.000323     -0.003704
     12.55294      9.92499      9.84746        -0.000698     -0.000147      0.004949
      9.73974     10.27033     12.51300         0.006354      0.002583      0.006107
     12.06613     11.59334     11.95741        -0.000432     -0.002318     -0.000027
     11.92096      8.63025     12.18368         0.001567      0.001458      0.003194
     11.54747      8.22380      7.30798         0.000956     -0.001510     -0.000750
      7.14898      8.59676     11.64736        -0.001318     -0.006844      0.002776
     10.13536      5.70649     10.51851        -0.000274     -0.003579     -0.005961
      7.27000      7.83882      7.40687        -0.006655      0.002267     -0.004612
     11.65402     11.33235      7.11781         0.003183      0.005984     -0.001413
      7.09587     11.68680     11.28807         0.000959      0.002445      0.003217
      7.39607     11.81042      7.01634         0.001456      0.005068      0.000549
     10.24505     14.30657      9.91004        -0.002502      0.002956     -0.002921
     13.48117      9.83841      9.15970         0.002880     -0.002382      0.003112
      9.00598     10.38922     13.40169        -0.001173      0.003946      0.005218
     12.63335     12.48466     12.43570        -0.001093      0.002332      0.000234
     12.38988      7.76207     12.79289         0.005521      0.002855      0.006074
 -----------------------------------------------------------------------------------
    total drift:                               -0.000031     -0.000305      0.000341


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549571 eV

  energy  without entropy=     -215.53549571  energy(sigma->0) =     -215.53549571
 
 d Force = 0.8259107E-05[-0.672E-06, 0.172E-04]  d Energy = 0.8920833E-05-0.662E-06
 d Force = 0.9900915E-01[ 0.990E-01, 0.990E-01]  d Ewald  = 0.9900914E-01 0.103E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2424: real time    1.2462


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  23/ 81
  Displacement:        1/  2
  Total:              45/162
    WAVPRE:  cpu time    0.3168: real time    0.3443
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2707: real time    0.2714
     LOOP+:  cpu time   47.8675: real time   48.0410


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7721: real time    0.7827
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    3.6957: real time    3.7063
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8519
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8060: real time    5.8308

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5389036E-05  (-0.1915304E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707650 magnetization 

 Broyden mixing:
  rms(total) = 0.86617E-03    rms(broyden)= 0.86507E-03
  rms(prec ) = 0.88945E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91757302
  -Hartree energ DENC   =    -33038.41060220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39205913
  PAW double counting   =     16386.29707793   -16389.70243383
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42754995
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549038 eV

  energy without entropy =     -215.53549038  energy(sigma->0) =     -215.53549038


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7800: real time    0.7853
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7378: real time    0.7401
  RMM-DIIS:  cpu time    3.5233: real time    3.5335
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3997: real time    6.4207

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1055672E-05  (-0.1581051E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708160 magnetization 

 Broyden mixing:
  rms(total) = 0.55848E-03    rms(broyden)= 0.55810E-03
  rms(prec ) = 0.57243E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9219
  1.9219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91757302
  -Hartree energ DENC   =    -33038.40598759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39205251
  PAW double counting   =     16386.25956341   -16389.66465324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43242506
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549144 eV

  energy without entropy =     -215.53549144  energy(sigma->0) =     -215.53549144


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7778: real time    0.7829
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7385: real time    0.7403
  RMM-DIIS:  cpu time    3.2218: real time    3.2297
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0985: real time    6.1166

 eigenvalue-minimisations  :   179
 total energy-change (2. order) :-0.3238492E-06  (-0.1264259E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707071 magnetization 

 Broyden mixing:
  rms(total) = 0.26074E-03    rms(broyden)= 0.26003E-03
  rms(prec ) = 0.28165E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5109
  0.6730  2.3488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91757302
  -Hartree energ DENC   =    -33038.40831032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39211418
  PAW double counting   =     16386.21493434   -16389.61915942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43102909
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549176 eV

  energy without entropy =     -215.53549176  energy(sigma->0) =     -215.53549176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     47(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7748: real time    0.7800
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7377: real time    0.7399
  RMM-DIIS:  cpu time    2.5807: real time    2.5877
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.5805: real time    4.5965

 eigenvalue-minimisations  :   137
 total energy-change (2. order) : 0.9982614E-07  (-0.3498298E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707071 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91757302
  -Hartree energ DENC   =    -33038.40281071
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39209806
  PAW double counting   =     16386.19192741   -16389.59637171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43629326
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549166 eV

  energy without entropy =     -215.53549166  energy(sigma->0) =     -215.53549166


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2715       3 -85.2755       4 -62.1599       5 -62.1581
       6 -62.2171       7 -62.2191       8 -62.1558       9 -62.1527      10 -62.2116
      11 -62.2140      12 -62.1573      13 -62.1578      14 -62.2092      15 -62.2176
      16 -82.9721      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9660
      21 -82.9670      22 -82.9301      23 -82.9319      24 -82.9730      25 -82.9672
      26 -82.9289      27 -82.9345
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4737      2.00000
      3     -48.4708      2.00000
      4     -48.3145      2.00000
      5     -48.3112      2.00000
      6     -48.2554      2.00000
      7     -48.1896      2.00000
      8     -48.0605      2.00000
      9     -48.0508      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7725      2.00000
     13     -28.7690      2.00000
     14     -28.7644      2.00000
     15     -28.7611      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7357      2.00000
     19     -28.7300      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3669      2.00000
     23     -14.8575      2.00000
     24     -14.8548      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8694      2.00000
     34     -12.4629      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2806      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9256      2.00000
     67     -10.6711      2.00000
     68      -9.9770      2.00000
     69      -9.9668      2.00000
     70      -8.2203      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9701      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2074      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4003      0.00000
     83      -2.8172      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2444      0.00000
     87      -2.2089      0.00000
     88      -2.2069      0.00000
     89      -2.0757      0.00000
     90      -1.9618      0.00000
     91      -1.9575      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7362      0.00000
     96      -1.7289      0.00000
     97      -1.6573      0.00000
     98      -1.6542      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8483: real time    0.8507
    FORLOC:  cpu time    0.1443: real time    0.1446
    FORNL :  cpu time    3.5725: real time    3.5826
    STRESS:  cpu time   11.1700: real time   11.2013
    FORCOR:  cpu time    0.9029: real time    0.9055
    FORHAR:  cpu time    0.3170: real time    0.3182
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53413  7906.10079  6710.27145    47.99543   -19.46606   404.82687
  Hartree 11250.65142 11643.45648 10144.30391    73.15308   -57.63039   725.35739
  E(xc)    -741.38299  -743.56572  -741.59354    -0.17248     0.22484    -2.04109
  Local  -21224.58564-21724.18899-18970.16452  -126.29723    83.81347 -1191.06538
  n-local  -353.30532  -347.00680  -352.76706     0.53002    -0.60286     6.07156
  augment   305.53834   311.35422   306.13277     0.45524    -0.61096     5.34819
  Kinetic  2880.91878  2936.26207  2886.20332     4.34583    -5.72479    51.54970
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79259    -0.74925    -0.77498     0.00989     0.00323     0.04723
  in kB      -0.14749    -0.13942    -0.14421     0.00184     0.00060     0.00879
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.543E-03 -.722E-03 -.729E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.777E-03 0.783E-03 -.231E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.942E-03 0.961E-03 0.896E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.743E-03 -.125E-03 -.888E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.767E-03 -.555E-04 0.646E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.230E-03 -.114E-02 0.298E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.732E-03 -.334E-03 -.792E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.917E+00 -.130E+02   -.560E-03 -.585E-03 0.376E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.440E-03 0.137E-03 -.319E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.414E-03 -.175E-03 0.482E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.196E-03 -.741E-03 -.360E-04
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.487E-03 -.169E-04 -.299E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.234E-03 0.154E-03 0.411E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.210E-03 0.283E-03 0.208E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.318E-03 -.363E-03 0.365E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.291E-03 -.102E-03 -.372E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.381E-03 -.103E-03 0.330E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.108E-03 -.510E-03 0.128E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.277E-03 -.195E-03 -.340E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.292E+01 0.445E+02   -.966E-04 -.820E-03 0.731E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.224E-03 -.720E-06 -.117E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.201E-03 -.207E-03 0.269E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.138E-03 -.640E-03 0.437E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.215E-03 -.129E-03 -.135E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.899E-04 0.249E-04 0.231E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.987E-04 0.220E-04 0.133E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.136E-03 -.188E-03 0.150E-03
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.139E+01 0.291E+00   0.171E-12 0.171E-12 -.114E-12   -.193E+00 0.139E+01 -.292E+00   0.268E-03 -.479E-02 0.782E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001780     -0.002004     -0.011491
      9.43321     11.41925      9.27415         0.001816     -0.007995     -0.009520
     11.17089     10.08594     11.20853         0.001642     -0.001192     -0.005669
     10.78527      8.42036      8.15802        -0.003343     -0.004886      0.000507
      8.01872      8.65475     10.88428        -0.001263     -0.005020     -0.003033
      9.86849      6.77369     10.15149        -0.004204      0.002000      0.001580
      8.07026      8.11469      8.19945        -0.000024     -0.001591      0.003253
     10.86514     11.27727      7.96453         0.001456      0.008905      0.002072
      8.00020     11.50185     10.58801         0.002525      0.003975     -0.000813
      8.16183     11.64147      7.87079         0.003355     -0.001836      0.004869
      9.95015     13.20856      9.68152        -0.006132     -0.000866     -0.005197
     12.55294      9.92499      9.84746        -0.000422     -0.000161      0.005035
      9.73974     10.27033     12.51300         0.006284      0.002754      0.006358
     12.06613     11.59334     11.95741        -0.000398     -0.002012      0.000018
     11.92096      8.63025     12.18368         0.001569      0.001220      0.003257
     11.54747      8.22380      7.30798         0.001011     -0.001751     -0.000793
      7.14898      8.59676     11.64736        -0.001129     -0.006863      0.002624
     10.13536      5.70649     10.51851        -0.000376     -0.003414     -0.006053
      7.27000      7.83882      7.40687        -0.006448      0.002310     -0.004379
     11.65402     11.33235      7.11781         0.000354      0.001696      0.001639
      7.09587     11.68680     11.28807         0.000671      0.002101      0.003350
      7.39607     11.81042      7.01634         0.001273      0.004794      0.000481
     10.24505     14.30657      9.91004        -0.002534      0.003295     -0.002589
     13.48117      9.83841      9.15970         0.002905     -0.002419      0.003165
      9.00598     10.38922     13.40169        -0.001104      0.003874      0.005099
     12.63335     12.48466     12.43570        -0.001187      0.002126      0.000183
     12.38988      7.76207     12.79289         0.005483      0.002958      0.006047
 -----------------------------------------------------------------------------------
    total drift:                                0.000411      0.000387     -0.000063


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549166 eV

  energy  without entropy=     -215.53549166  energy(sigma->0) =     -215.53549166
 
 d Force =-0.3984400E-05[-0.890E-05, 0.936E-06]  d Energy =-0.4042751E-05 0.584E-07
 d Force =-0.1313500E+00[-0.131E+00,-0.132E+00]  d Ewald  =-0.1313500E+00-0.109E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2441: real time    1.2475


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  23/ 81
  Displacement:        2/  2
  Total:              46/162
    WAVPRE:  cpu time    0.3277: real time    0.3401
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   42.2081: real time   42.3594


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7751: real time    0.7788
    SETDIJ:  cpu time    0.4674: real time    0.4685
     EDDAV:  cpu time    3.7037: real time    3.7127
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8170: real time    5.8329

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3655681E-05  (-0.1027812E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706481 magnetization 

 Broyden mixing:
  rms(total) = 0.92948E-03    rms(broyden)= 0.92861E-03
  rms(prec ) = 0.95510E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94524300
  -Hartree energ DENC   =    -33038.45625183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39147462
  PAW double counting   =     16386.18992794   -16389.59427758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40998978
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548811 eV

  energy without entropy =     -215.53548811  energy(sigma->0) =     -215.53548811


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7725: real time    0.7773
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7364: real time    0.7382
  RMM-DIIS:  cpu time    3.5539: real time    3.5625
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8547: real time    0.8568
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4246: real time    6.4432

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.6137707E-06  (-0.1513916E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705866 magnetization 

 Broyden mixing:
  rms(total) = 0.73123E-03    rms(broyden)= 0.73095E-03
  rms(prec ) = 0.74749E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2998
  1.2998

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94524300
  -Hartree energ DENC   =    -33038.44550897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39106820
  PAW double counting   =     16386.10170186   -16389.50640177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41997656
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548872 eV

  energy without entropy =     -215.53548872  energy(sigma->0) =     -215.53548872


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7747
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7381: real time    0.7403
  RMM-DIIS:  cpu time    3.2673: real time    3.2764
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8536: real time    0.8560
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1361: real time    6.1569

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.2510824E-06  (-0.1196039E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706010 magnetization 

 Broyden mixing:
  rms(total) = 0.34194E-03    rms(broyden)= 0.34139E-03
  rms(prec ) = 0.35286E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6125
  0.7817  2.4433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94524300
  -Hartree energ DENC   =    -33038.43510441
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39054168
  PAW double counting   =     16385.99650988   -16389.40138534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42967880
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548847 eV

  energy without entropy =     -215.53548847  energy(sigma->0) =     -215.53548847


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7710
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7406: real time    0.7429
  RMM-DIIS:  cpu time    2.7960: real time    2.8039
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8533: real time    0.8557
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.6642: real time    5.6836

 eigenvalue-minimisations  :   152
 total energy-change (2. order) : 0.1476001E-06  (-0.4458207E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706442 magnetization 

 Broyden mixing:
  rms(total) = 0.14526E-03    rms(broyden)= 0.14399E-03
  rms(prec ) = 0.15969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3013
  2.4599  0.8180  0.6260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94524300
  -Hartree energ DENC   =    -33038.42663764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39026628
  PAW double counting   =     16385.88145513   -16389.28670302
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43749759
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548832 eV

  energy without entropy =     -215.53548832  energy(sigma->0) =     -215.53548832


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     48(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7653: real time    0.7703
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7379: real time    0.7401
  RMM-DIIS:  cpu time    2.3773: real time    2.3835
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3681: real time    4.3828

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.1682201E-07  (-0.9112702E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706442 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94524300
  -Hartree energ DENC   =    -33038.42879817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39033447
  PAW double counting   =     16385.87749922   -16389.28266343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43548891
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548831 eV

  energy without entropy =     -215.53548831  energy(sigma->0) =     -215.53548831


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2722       3 -85.2756       4 -62.1598       5 -62.1582
       6 -62.2172       7 -62.2192       8 -62.1553       9 -62.1529      10 -62.2119
      11 -62.2149      12 -62.1574      13 -62.1580      14 -62.2094      15 -62.2178
      16 -82.9721      17 -82.9711      18 -82.9357      19 -82.9368      20 -82.9627
      21 -82.9673      22 -82.9304      23 -82.9326      24 -82.9731      25 -82.9675
      26 -82.9291      27 -82.9348
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4738      2.00000
      3     -48.4714      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0605      2.00000
      9     -48.0513      2.00000
     10     -28.8812      2.00000
     11     -28.8760      2.00000
     12     -28.7725      2.00000
     13     -28.7677      2.00000
     14     -28.7645      2.00000
     15     -28.7584      2.00000
     16     -28.7439      2.00000
     17     -28.7396      2.00000
     18     -28.7361      2.00000
     19     -28.7302      2.00000
     20     -28.7281      2.00000
     21     -28.7259      2.00000
     22     -15.3672      2.00000
     23     -14.8581      2.00000
     24     -14.8549      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2638      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8726      2.00000
     33     -13.8693      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2827      2.00000
     37     -12.2804      2.00000
     38     -12.1522      2.00000
     39     -12.1487      2.00000
     40     -12.1457      2.00000
     41     -11.9676      2.00000
     42     -11.9396      2.00000
     43     -11.9337      2.00000
     44     -11.8223      2.00000
     45     -11.8196      2.00000
     46     -11.7694      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6502      2.00000
     54     -11.5893      2.00000
     55     -11.5786      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0913      2.00000
     62     -11.0716      2.00000
     63     -11.0373      2.00000
     64     -11.0357      2.00000
     65     -10.9302      2.00000
     66     -10.9247      2.00000
     67     -10.6708      2.00000
     68      -9.9769      2.00000
     69      -9.9667      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9706      2.00000
     74      -7.4814      2.00000
     75      -7.2173      2.00000
     76      -7.2078      2.00000
     77      -7.0222      2.00000
     78      -7.0192      2.00000
     79      -6.1561      2.00000
     80      -6.1457      2.00000
     81      -6.1170      2.00000
     82      -3.4006      0.00000
     83      -2.8172      0.00000
     84      -2.8114      0.00000
     85      -2.5883      0.00000
     86      -2.2446      0.00000
     87      -2.2093      0.00000
     88      -2.2071      0.00000
     89      -2.0757      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8713      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7292      0.00000
     97      -1.6573      0.00000
     98      -1.6545      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3166      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.552   0.000   2.524
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.533   0.000   5.145
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8494: real time    0.8514
    FORLOC:  cpu time    0.1437: real time    0.1440
    FORNL :  cpu time    3.5786: real time    3.5874
    STRESS:  cpu time   11.1790: real time   11.2062
    FORCOR:  cpu time    0.9030: real time    0.9052
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.55361  7906.18629  6710.19413    47.96733   -19.43472   404.86151
  Hartree 11250.67807 11643.52050 10144.22771    73.17261   -57.65554   725.35916
  E(xc)    -741.38120  -743.56393  -741.59137    -0.17274     0.22511    -2.04111
  Local  -21224.65026-21724.33979-18970.02102  -126.29752    83.81777 -1191.08729
  n-local  -353.29247  -347.00144  -352.75809     0.53195    -0.60364     6.06346
  augment   305.53716   311.35321   306.13296     0.45477    -0.61101     5.34908
  Kinetic  2880.91155  2936.25614  2886.18686     4.35102    -5.73133    51.55598
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80485    -0.75032    -0.79012     0.00742     0.00665     0.06080
  in kB      -0.14977    -0.13962    -0.14703     0.00138     0.00124     0.01131
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.335E-03 -.215E-03 0.826E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.777E+00 -.208E+01 0.103E+01   0.614E-03 -.349E-04 0.105E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.552E-01 -.178E+01   -.874E-05 -.266E-03 0.331E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.328E-04 -.237E-03 0.262E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.160E-04 -.153E-05 0.157E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.432E-04 -.495E-04 0.113E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.138E-03 -.119E-03 0.453E-04
   -.788E+02 -.132E+03 0.200E+03   0.668E+02 0.131E+03 -.187E+03   0.120E+02 0.910E+00 -.130E+02   -.412E-03 0.160E-03 0.111E-02
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.209E-03 -.745E-04 0.330E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.406E-03 0.621E-04 0.179E-05
   0.359E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.415E+01 0.156E+02 0.320E+01   -.329E-04 0.289E-03 0.329E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.247E-03 -.911E-04 0.550E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.299E-03 -.675E-04 -.193E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.230E-03 -.372E-03 -.961E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.211E-03 0.338E-03 -.219E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.493E-05 -.442E-03 0.365E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.363E-04 0.917E-05 0.695E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.176E-04 0.387E-04 0.616E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.122E-03 -.996E-04 0.981E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.123E-02 0.101E-03 -.532E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.431E-04 -.547E-04 0.534E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.449E-03 0.365E-04 0.934E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.906E-04 0.284E-03 0.371E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.675E-04 -.222E-03 0.587E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.129E-03 -.265E-04 -.101E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.122E-03 -.118E-03 0.678E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.741E-04 0.907E-04 -.667E-04
 -----------------------------------------------------------------------------------------------
   0.172E+00 -.142E+01 0.283E+00   0.284E-12 0.171E-12 -.227E-12   -.171E+00 0.142E+01 -.289E+00   -.522E-04 -.108E-02 0.560E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001831     -0.001868     -0.011284
      9.43321     11.41925      9.27415         0.001974     -0.004565     -0.006489
     11.17089     10.08594     11.20853         0.001457     -0.001192     -0.005657
     10.78527      8.42036      8.15802        -0.002975     -0.004796      0.000031
      8.01872      8.65475     10.88428        -0.001200     -0.005136     -0.003130
      9.86849      6.77369     10.15149        -0.004297      0.002082      0.001448
      8.07026      8.11469      8.19945         0.000115     -0.001575      0.003336
     10.86514     11.27777      7.96503         0.025915      0.005004     -0.027973
      8.00020     11.50185     10.58801         0.000353      0.003303      0.000383
      8.16183     11.64147      7.87079         0.002621     -0.002465      0.004025
      9.95015     13.20856      9.68152        -0.006792      0.000379     -0.004107
     12.55294      9.92499      9.84746         0.000016     -0.000264      0.004736
      9.73974     10.27033     12.51300         0.006273      0.002615      0.006413
     12.06613     11.59334     11.95741        -0.000236     -0.002108      0.000174
     11.92096      8.63025     12.18368         0.001525      0.001464      0.003175
     11.54747      8.22380      7.30798         0.000664     -0.001515     -0.000416
      7.14898      8.59676     11.64736        -0.001129     -0.006812      0.002647
     10.13536      5.70649     10.51851        -0.000354     -0.003411     -0.006000
      7.27000      7.83882      7.40687        -0.006469      0.002326     -0.004381
     11.65402     11.33235      7.11781        -0.021571      0.002216      0.027213
      7.09587     11.68680     11.28807         0.001019      0.002272      0.003328
      7.39607     11.81042      7.01634         0.001698      0.004892      0.000836
     10.24505     14.30657      9.91004        -0.002501      0.002547     -0.002919
     13.48117      9.83841      9.15970         0.002587     -0.002401      0.003415
      9.00598     10.38922     13.40169        -0.001049      0.003903      0.005035
     12.63335     12.48466     12.43570        -0.001247      0.002117      0.000145
     12.38988      7.76207     12.79289         0.005433      0.002990      0.006015
 -----------------------------------------------------------------------------------
    total drift:                                0.000455     -0.000028     -0.000396


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548831 eV

  energy  without entropy=     -215.53548831  energy(sigma->0) =     -215.53548831
 
 d Force =-0.2997841E-05[-0.115E-04, 0.549E-05]  d Energy =-0.3357589E-05 0.360E-06
 d Force =-0.2766999E-01[-0.276E-01,-0.277E-01]  d Ewald  =-0.2766998E-01-0.114E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2357: real time    1.2387


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  24/ 81
  Displacement:        1/  2
  Total:              47/162
    WAVPRE:  cpu time    0.3134: real time    0.3573
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2705: real time    0.2712
     LOOP+:  cpu time   47.7311: real time   47.9117


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7701
    SETDIJ:  cpu time    0.4688: real time    0.4699
     EDDAV:  cpu time    3.7079: real time    3.7169
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8514
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8120: real time    5.8283

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3865865E-05  (-0.2258446E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709087 magnetization 

 Broyden mixing:
  rms(total) = 0.16518E-02    rms(broyden)= 0.16505E-02
  rms(prec ) = 0.17008E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75867316
  -Hartree energ DENC   =    -33038.18666260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39180001
  PAW double counting   =     16385.87359096   -16389.27878294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49248856
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548446 eV

  energy without entropy =     -215.53548446  energy(sigma->0) =     -215.53548446


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7783
    SETDIJ:  cpu time    0.4688: real time    0.4703
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    3.6523: real time    3.6629
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8516
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5216: real time    6.5435

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.2298169E-05  (-0.4581456E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709662 magnetization 

 Broyden mixing:
  rms(total) = 0.13301E-02    rms(broyden)= 0.13299E-02
  rms(prec ) = 0.13632E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1537
  1.1537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75867316
  -Hartree energ DENC   =    -33038.21280223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39260985
  PAW double counting   =     16386.11520257   -16389.51987874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46767689
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548676 eV

  energy without entropy =     -215.53548676  energy(sigma->0) =     -215.53548676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7698: real time    0.7752
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7386: real time    0.7408
  RMM-DIIS:  cpu time    3.5684: real time    3.5782
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8517
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4347: real time    6.4558

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.1013745E-05  (-0.3653272E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710051 magnetization 

 Broyden mixing:
  rms(total) = 0.68130E-03    rms(broyden)= 0.68100E-03
  rms(prec ) = 0.70693E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5804
  0.7283  2.4325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75867316
  -Hartree energ DENC   =    -33038.22903344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39349875
  PAW double counting   =     16386.32087621   -16389.72578601
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45209994
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548574 eV

  energy without entropy =     -215.53548574  energy(sigma->0) =     -215.53548574


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7632: real time    0.7679
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    3.5334: real time    3.5420
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.3948: real time    6.4132

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.4653812E-06  (-0.2457412E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708510 magnetization 

 Broyden mixing:
  rms(total) = 0.30726E-03    rms(broyden)= 0.30663E-03
  rms(prec ) = 0.34460E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2769
  2.4868  0.7627  0.5812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75867316
  -Hartree energ DENC   =    -33038.25253699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39417725
  PAW double counting   =     16386.60719131   -16390.01145757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42991796
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548528 eV

  energy without entropy =     -215.53548528  energy(sigma->0) =     -215.53548528


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7706
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7395: real time    0.7416
  RMM-DIIS:  cpu time    2.8163: real time    2.8239
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8495: real time    0.8515
    MIXING:  cpu time    0.0224: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    5.6798: real time    5.6984

 eigenvalue-minimisations  :   147
 total energy-change (2. order) : 0.2924680E-06  (-0.3901988E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709477 magnetization 

 Broyden mixing:
  rms(total) = 0.12575E-03    rms(broyden)= 0.12429E-03
  rms(prec ) = 0.13734E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2454
  2.2649  1.3706  0.8571  0.4889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75867316
  -Hartree energ DENC   =    -33038.24693131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39403465
  PAW double counting   =     16386.61472072   -16390.01926244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43510528
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548498 eV

  energy without entropy =     -215.53548498  energy(sigma->0) =     -215.53548498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     49(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7705
    SETDIJ:  cpu time    0.4684: real time    0.4699
    EDDIAG:  cpu time    0.7377: real time    0.7395
  RMM-DIIS:  cpu time    2.3418: real time    2.3486
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3317: real time    4.3474

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.4172398E-07  (-0.1663378E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709477 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75867316
  -Hartree energ DENC   =    -33038.24380660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39384847
  PAW double counting   =     16386.61549460   -16390.01998109
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43809899
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548494 eV

  energy without entropy =     -215.53548494  energy(sigma->0) =     -215.53548494


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2714       3 -85.2750       4 -62.1596       5 -62.1577
       6 -62.2167       7 -62.2188       8 -62.1570       9 -62.1527      10 -62.2115
      11 -62.2139      12 -62.1570      13 -62.1574      14 -62.2089      15 -62.2172
      16 -82.9720      17 -82.9706      18 -82.9353      19 -82.9365      20 -82.9703
      21 -82.9669      22 -82.9301      23 -82.9318      24 -82.9729      25 -82.9669
      26 -82.9285      27 -82.9342
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5959     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4705      2.00000
      4     -48.3141      2.00000
      5     -48.3109      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0505      2.00000
     10     -28.8840      2.00000
     11     -28.8773      2.00000
     12     -28.7723      2.00000
     13     -28.7722      2.00000
     14     -28.7641      2.00000
     15     -28.7629      2.00000
     16     -28.7435      2.00000
     17     -28.7393      2.00000
     18     -28.7356      2.00000
     19     -28.7298      2.00000
     20     -28.7280      2.00000
     21     -28.7255      2.00000
     22     -15.3664      2.00000
     23     -14.8573      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2637      2.00000
     28     -14.2603      2.00000
     29     -14.2084      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8698      2.00000
     34     -12.4632      2.00000
     35     -12.4461      2.00000
     36     -12.2824      2.00000
     37     -12.2812      2.00000
     38     -12.1524      2.00000
     39     -12.1497      2.00000
     40     -12.1466      2.00000
     41     -11.9671      2.00000
     42     -11.9395      2.00000
     43     -11.9344      2.00000
     44     -11.8221      2.00000
     45     -11.8200      2.00000
     46     -11.7689      2.00000
     47     -11.7670      2.00000
     48     -11.7590      2.00000
     49     -11.7445      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6758      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0922      2.00000
     62     -11.0726      2.00000
     63     -11.0378      2.00000
     64     -11.0371      2.00000
     65     -10.9308      2.00000
     66     -10.9268      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9673      2.00000
     70      -8.2199      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9699      2.00000
     74      -7.4808      2.00000
     75      -7.2168      2.00000
     76      -7.2069      2.00000
     77      -7.0217      2.00000
     78      -7.0186      2.00000
     79      -6.1554      2.00000
     80      -6.1451      2.00000
     81      -6.1162      2.00000
     82      -3.4000      0.00000
     83      -2.8166      0.00000
     84      -2.8104      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2064      0.00000
     89      -2.0750      0.00000
     90      -1.9617      0.00000
     91      -1.9572      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7283      0.00000
     97      -1.6570      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8482: real time    0.8507
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5748: real time    3.5847
    STRESS:  cpu time   11.1689: real time   11.2002
    FORCOR:  cpu time    0.9039: real time    0.9065
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0221: real time    0.0222
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47279  7905.99714  6710.27753    48.01421   -19.49486   404.74530
  Hartree 11250.55478 11643.40830 10144.28659    73.17505   -57.67083   725.35320
  E(xc)    -741.38469  -743.56784  -741.59563    -0.17260     0.22509    -2.04123
  Local  -21224.40591-21724.04906-18970.14055  -126.34011    83.88954 -1191.00531
  n-local  -353.31703  -347.00898  -352.77552     0.53151    -0.60460     6.07962
  augment   305.53830   311.35545   306.13177     0.45409    -0.61107     5.34893
  Kinetic  2880.92458  2936.27570  2886.21998     4.34948    -5.73218    51.54929
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77849    -0.75059    -0.75714     0.01164     0.00109     0.02979
  in kB      -0.14486    -0.13967    -0.14089     0.00217     0.00020     0.00554
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.746E-04 0.572E-03 -.485E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.781E+00 -.209E+01 0.102E+01   0.368E-04 0.481E-03 -.601E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.568E-01 -.177E+01   -.144E-03 0.640E-03 -.494E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.237E-03 0.261E-03 -.454E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.152E-03 0.121E-03 0.927E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.328E-04 -.196E-03 0.709E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.919E-04 0.796E-04 -.261E-03
   -.784E+02 -.132E+03 0.199E+03   0.663E+02 0.131E+03 -.186E+03   0.120E+02 0.911E+00 -.130E+02   -.408E-06 0.226E-03 -.403E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.240E-03 0.591E-04 -.271E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.424E-03 0.254E-04 -.694E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.705E-04 -.320E-03 -.358E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.643E-04 0.198E-03 -.368E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.103E-03 0.847E-04 -.476E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.726E-05 0.846E-04 -.131E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.308E-04 -.118E-04 0.916E-05
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.161E-03 0.524E-03 -.541E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.310E-04 0.867E-04 -.132E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.143E-04 -.915E-04 -.330E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.566E-04 0.105E-03 -.170E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.415E+02 -.289E+01 0.445E+02   -.638E-03 0.395E-03 -.315E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.171E-03 -.338E-05 -.176E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.530E-03 0.339E-04 -.163E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.128E-03 -.294E-03 -.454E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.487E-05 0.357E-03 -.596E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.381E-04 0.435E-04 -.775E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.305E-04 0.358E-04 -.126E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.292E-04 -.122E-04 0.353E-04
 -----------------------------------------------------------------------------------------------
   0.219E+00 -.142E+01 0.297E+00   0.568E-13 0.512E-12 0.000E+00   -.220E+00 0.142E+01 -.290E+00   0.953E-03 0.348E-02 -.618E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001751     -0.002158     -0.011795
      9.43321     11.41925      9.27415         0.002145     -0.005222     -0.012882
     11.17089     10.08594     11.20853         0.001949     -0.001057     -0.005647
     10.78527      8.42036      8.15802        -0.003848     -0.004499      0.001144
      8.01872      8.65475     10.88428        -0.000908     -0.004874     -0.003240
      9.86849      6.77369     10.15149        -0.004318      0.002221      0.001453
      8.07026      8.11469      8.19945         0.000379     -0.001432      0.003642
     10.86514     11.27777      7.96403        -0.024621      0.002835      0.034225
      8.00020     11.50185     10.58801         0.004025      0.003239     -0.001547
      8.16183     11.64147      7.87079         0.003214     -0.002349      0.005357
      9.95015     13.20856      9.68152        -0.006066     -0.001285     -0.004663
     12.55294      9.92499      9.84746        -0.001243     -0.000043      0.005324
      9.73974     10.27033     12.51300         0.006424      0.002686      0.005984
     12.06613     11.59334     11.95741        -0.000657     -0.002377     -0.000219
     11.92096      8.63025     12.18368         0.001526      0.001394      0.003178
     11.54747      8.22380      7.30798         0.001338     -0.001698     -0.001180
      7.14898      8.59676     11.64736        -0.001328     -0.006908      0.002762
     10.13536      5.70649     10.51851        -0.000277     -0.003631     -0.005975
      7.27000      7.83882      7.40687        -0.006679      0.002247     -0.004651
     11.65402     11.33235      7.11781         0.024958      0.005443     -0.026756
      7.09587     11.68680     11.28807         0.000622      0.002265      0.003264
      7.39607     11.81042      7.01634         0.001118      0.004949      0.000295
     10.24505     14.30657      9.91004        -0.002592      0.003567     -0.002626
     13.48117      9.83841      9.15970         0.003241     -0.002387      0.002796
      9.00598     10.38922     13.40169        -0.001236      0.003920      0.005307
     12.63335     12.48466     12.43570        -0.001007      0.002394      0.000299
     12.38988      7.76207     12.79289         0.005594      0.002760      0.006149
 -----------------------------------------------------------------------------------
    total drift:                                0.000110     -0.000079      0.000518


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548494 eV

  energy  without entropy=     -215.53548494  energy(sigma->0) =     -215.53548494
 
 d Force =-0.3126106E-05[-0.342E-04, 0.280E-04]  d Energy =-0.3364192E-05 0.238E-06
 d Force = 0.1865698E+00[ 0.186E+00, 0.187E+00]  d Ewald  = 0.1865698E+00 0.432E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2344: real time    1.2381


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  24/ 81
  Displacement:        2/  2
  Total:              48/162
    WAVPRE:  cpu time    0.3139: real time    0.3571
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   54.4781: real time   54.6903


--------------------------------------- Iteration     50(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7776
    SETDIJ:  cpu time    0.4689: real time    0.4701
     EDDAV:  cpu time    3.6964: real time    3.7054
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8509: real time    0.8529
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    5.7998: real time    5.8269

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1101016E-05  (-0.1138162E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706614 magnetization 

 Broyden mixing:
  rms(total) = 0.12679E-02    rms(broyden)= 0.12670E-02
  rms(prec ) = 0.12998E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94082815
  -Hartree energ DENC   =    -33038.48492320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39241331
  PAW double counting   =     16386.63399529   -16390.03842419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37776096
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548609 eV

  energy without entropy =     -215.53548609  energy(sigma->0) =     -215.53548609


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7675: real time    0.7725
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7371: real time    0.7389
  RMM-DIIS:  cpu time    3.5519: real time    3.5606
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8507
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4129: real time    6.4316

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1103595E-05  (-0.2648600E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705817 magnetization 

 Broyden mixing:
  rms(total) = 0.11220E-02    rms(broyden)= 0.11218E-02
  rms(prec ) = 0.11444E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8415
  0.8415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94082815
  -Hartree energ DENC   =    -33038.45801221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39156153
  PAW double counting   =     16386.40699056   -16389.81203035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40321039
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548719 eV

  energy without entropy =     -215.53548719  energy(sigma->0) =     -215.53548719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7679: real time    0.7730
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7371: real time    0.7389
  RMM-DIIS:  cpu time    3.1620: real time    3.1697
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8507
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0234: real time    6.0412

 eigenvalue-minimisations  :   173
 total energy-change (2. order) : 0.4256399E-06  (-0.1347769E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705478 magnetization 

 Broyden mixing:
  rms(total) = 0.68801E-03    rms(broyden)= 0.68773E-03
  rms(prec ) = 0.70250E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5378
  0.7566  2.3189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94082815
  -Hartree energ DENC   =    -33038.44588843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39088544
  PAW double counting   =     16386.24095581   -16389.64583708
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41481617
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548676 eV

  energy without entropy =     -215.53548676  energy(sigma->0) =     -215.53548676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7644: real time    0.7694
    SETDIJ:  cpu time    0.4684: real time    0.4700
    EDDIAG:  cpu time    0.7384: real time    0.7405
  RMM-DIIS:  cpu time    3.3386: real time    3.3479
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8472: real time    0.8496
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.1971: real time    6.2177

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.7210474E-08  (-0.1941443E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707076 magnetization 

 Broyden mixing:
  rms(total) = 0.28310E-03    rms(broyden)= 0.28242E-03
  rms(prec ) = 0.31625E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2806
  2.4721  0.7810  0.5886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94082815
  -Hartree energ DENC   =    -33038.41904243
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38999137
  PAW double counting   =     16385.88120164   -16389.28670534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44014566
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548676 eV

  energy without entropy =     -215.53548676  energy(sigma->0) =     -215.53548676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     50(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7698
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7384: real time    0.7406
  RMM-DIIS:  cpu time    2.7457: real time    2.7532
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.7355: real time    4.7519

 eigenvalue-minimisations  :   143
 total energy-change (2. order) : 0.9652649E-07  (-0.3545935E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707076 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.94082815
  -Hartree energ DENC   =    -33038.42435748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39012244
  PAW double counting   =     16385.86080824   -16389.26602102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43525251
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548666 eV

  energy without entropy =     -215.53548666  energy(sigma->0) =     -215.53548666


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2723       3 -85.2755       4 -62.1600       5 -62.1580
       6 -62.2172       7 -62.2191       8 -62.1564       9 -62.1520      10 -62.2120
      11 -62.2150      12 -62.1575      13 -62.1578      14 -62.2094      15 -62.2178
      16 -82.9723      17 -82.9709      18 -82.9356      19 -82.9368      20 -82.9669
      21 -82.9633      22 -82.9305      23 -82.9327      24 -82.9733      25 -82.9672
      26 -82.9291      27 -82.9348
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4738      2.00000
      3     -48.4715      2.00000
      4     -48.3145      2.00000
      5     -48.3117      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0604      2.00000
      9     -48.0514      2.00000
     10     -28.8819      2.00000
     11     -28.8752      2.00000
     12     -28.7725      2.00000
     13     -28.7681      2.00000
     14     -28.7643      2.00000
     15     -28.7579      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7361      2.00000
     19     -28.7302      2.00000
     20     -28.7281      2.00000
     21     -28.7259      2.00000
     22     -15.3672      2.00000
     23     -14.8582      2.00000
     24     -14.8549      2.00000
     25     -14.3890      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8726      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2826      2.00000
     37     -12.2805      2.00000
     38     -12.1521      2.00000
     39     -12.1488      2.00000
     40     -12.1457      2.00000
     41     -11.9676      2.00000
     42     -11.9396      2.00000
     43     -11.9337      2.00000
     44     -11.8223      2.00000
     45     -11.8196      2.00000
     46     -11.7695      2.00000
     47     -11.7670      2.00000
     48     -11.7593      2.00000
     49     -11.7448      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6502      2.00000
     54     -11.5893      2.00000
     55     -11.5786      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0913      2.00000
     62     -11.0715      2.00000
     63     -11.0374      2.00000
     64     -11.0357      2.00000
     65     -10.9301      2.00000
     66     -10.9247      2.00000
     67     -10.6708      2.00000
     68      -9.9769      2.00000
     69      -9.9667      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9812      2.00000
     73      -7.9707      2.00000
     74      -7.4814      2.00000
     75      -7.2172      2.00000
     76      -7.2079      2.00000
     77      -7.0222      2.00000
     78      -7.0192      2.00000
     79      -6.1561      2.00000
     80      -6.1457      2.00000
     81      -6.1170      2.00000
     82      -3.4006      0.00000
     83      -2.8173      0.00000
     84      -2.8114      0.00000
     85      -2.5884      0.00000
     86      -2.2445      0.00000
     87      -2.2094      0.00000
     88      -2.2071      0.00000
     89      -2.0757      0.00000
     90      -1.9622      0.00000
     91      -1.9576      0.00000
     92      -1.8713      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7292      0.00000
     97      -1.6573      0.00000
     98      -1.6546      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3166      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.552   0.000   2.524
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8506: real time    0.8527
    FORLOC:  cpu time    0.1435: real time    0.1442
    FORNL :  cpu time    3.5770: real time    3.5867
    STRESS:  cpu time   11.2466: real time   11.2781
    FORCOR:  cpu time    0.9036: real time    0.9061
    FORHAR:  cpu time    0.3176: real time    0.3183
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.46328  7906.17587  6710.29048    48.03923   -19.49568   404.85111
  Hartree 11250.58760 11643.51929 10144.31498    73.18372   -57.66547   725.35107
  E(xc)    -741.38059  -743.56370  -741.59144    -0.17263     0.22500    -2.04110
  Local  -21224.46492-21724.32968-18970.20833  -126.37062    83.87998 -1191.06844
  n-local  -353.29370  -347.00105  -352.75546     0.53077    -0.60246     6.06295
  augment   305.53830   311.35344   306.13178     0.45435    -0.61068     5.34925
  Kinetic  2880.90154  2936.25724  2886.19645     4.35089    -5.73051    51.55620
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80981    -0.74990    -0.78286     0.01572     0.00020     0.06104
  in kB      -0.15069    -0.13954    -0.14568     0.00293     0.00004     0.01136
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.687E+00   0.884E-03 -.104E-02 0.888E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.783E+00 -.208E+01 0.102E+01   0.118E-02 -.743E-03 0.111E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.552E-01 -.178E+01   0.499E-03 -.111E-02 0.547E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.479E-04 -.269E-03 0.350E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.423E-03 -.359E-03 -.293E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.421E-04 0.301E-03 0.174E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.248E-03 -.170E-03 0.194E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.261E-03 -.280E-03 0.109E-02
   0.192E+03 -.153E+03 -.520E+02   -.178E+03 0.150E+03 0.414E+02   -.139E+02 0.288E+01 0.106E+02   0.134E-02 -.433E-03 -.312E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.382E-03 0.369E-04 -.589E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.370E-03 0.656E-03 0.201E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.215E-03 -.173E-03 0.519E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.602E-03 -.305E-03 -.180E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.156E-03 -.531E-03 -.130E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.273E-03 0.397E-03 -.343E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.446E-04 -.382E-03 0.380E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.517E-03 -.560E-03 -.814E-06
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.562E-04 0.190E-03 0.359E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.103E-03 -.188E-03 0.861E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.124E-02 -.224E-03 -.464E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.975E+01 -.368E+02   -.424E-03 -.165E-03 0.117E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.187E-03 -.187E-04 -.463E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.342E-03 0.413E-03 0.120E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.724E-04 -.253E-03 0.491E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.655E-03 -.417E-03 -.111E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.171E-04 -.175E-03 -.349E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.126E-03 0.102E-03 -.139E-03
 -----------------------------------------------------------------------------------------------
   0.192E+00 -.142E+01 0.264E+00   0.568E-13 0.625E-12 -.284E-12   -.198E+00 0.143E+01 -.269E+00   0.629E-02 -.570E-02 0.441E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001508     -0.001860     -0.011574
      9.43321     11.41925      9.27415         0.005326     -0.004482     -0.009901
     11.17089     10.08594     11.20853         0.001706     -0.001205     -0.005962
     10.78527      8.42036      8.15802        -0.003405     -0.004807      0.000514
      8.01872      8.65475     10.88428        -0.001682     -0.005065     -0.002699
      9.86849      6.77369     10.15149        -0.004354      0.002111      0.001447
      8.07026      8.11469      8.19945         0.000102     -0.001613      0.003409
     10.86514     11.27777      7.96453         0.002010      0.003624      0.001208
      8.00070     11.50185     10.58801        -0.032957      0.008821      0.023614
      8.16183     11.64147      7.87079         0.002221     -0.002498      0.004175
      9.95015     13.20856      9.68152        -0.005913      0.000430     -0.004712
     12.55294      9.92499      9.84746        -0.000417     -0.000245      0.005015
      9.73974     10.27033     12.51300         0.005960      0.002641      0.006888
     12.06613     11.59334     11.95741        -0.000236     -0.002119      0.000218
     11.92096      8.63025     12.18368         0.001520      0.001450      0.003224
     11.54747      8.22380      7.30798         0.000943     -0.001544     -0.000702
      7.14898      8.59676     11.64736        -0.000770     -0.006844      0.002332
     10.13536      5.70649     10.51851        -0.000327     -0.003387     -0.006026
      7.27000      7.83882      7.40687        -0.006422      0.002334     -0.004381
     11.65402     11.33235      7.11781         0.001647      0.003861      0.000443
      7.09587     11.68680     11.28807         0.031467     -0.003566     -0.018838
      7.39607     11.81042      7.01634         0.001677      0.004899      0.000947
     10.24505     14.30657      9.91004        -0.002777      0.002520     -0.002715
     13.48117      9.83841      9.15970         0.002755     -0.002361      0.003181
      9.00598     10.38922     13.40169        -0.000771      0.003812      0.004817
     12.63335     12.48466     12.43570        -0.001238      0.002086      0.000113
     12.38988      7.76207     12.79289         0.005443      0.003007      0.005965
 -----------------------------------------------------------------------------------
    total drift:                                0.000021      0.000255     -0.000172


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548666 eV

  energy  without entropy=     -215.53548666  energy(sigma->0) =     -215.53548666
 
 d Force = 0.1625387E-05[-0.159E-04, 0.191E-04]  d Energy = 0.1716959E-05-0.916E-07
 d Force =-0.1821550E+00[-0.182E+00,-0.182E+00]  d Ewald  =-0.1821550E+00-0.982E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2351: real time    1.2385


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  25/ 81
  Displacement:        1/  2
  Total:              49/162
    WAVPRE:  cpu time    0.3358: real time    0.3388
    FEWALD:  cpu time    0.0012: real time    0.0012
    ORTHCH:  cpu time    0.2701: real time    0.2707
     LOOP+:  cpu time   48.5761: real time   48.7684


--------------------------------------- Iteration     51(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7641: real time    0.7722
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.6974: real time    3.7064
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8477: real time    0.8498
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.7979: real time    5.8183

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2836448E-05  (-0.2308921E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708996 magnetization 

 Broyden mixing:
  rms(total) = 0.17449E-02    rms(broyden)= 0.17434E-02
  rms(prec ) = 0.17958E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76310649
  -Hartree energ DENC   =    -33038.18960882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39178814
  PAW double counting   =     16385.86535183   -16389.27060473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49390235
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548392 eV

  energy without entropy =     -215.53548392  energy(sigma->0) =     -215.53548392


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7706: real time    0.7764
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7384: real time    0.7405
  RMM-DIIS:  cpu time    3.6485: real time    3.6586
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8471: real time    0.8496
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5127: real time    6.5345

 eigenvalue-minimisations  :   201
 total energy-change (2. order) :-0.2143122E-05  (-0.5020062E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710008 magnetization 

 Broyden mixing:
  rms(total) = 0.14180E-02    rms(broyden)= 0.14178E-02
  rms(prec ) = 0.14526E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1124
  1.1124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76310649
  -Hartree energ DENC   =    -33038.21608162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39265253
  PAW double counting   =     16386.11928156   -16389.52400769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46882285
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548606 eV

  energy without entropy =     -215.53548606  energy(sigma->0) =     -215.53548606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7737
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    3.4720: real time    3.4805
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8479: real time    0.8500
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.3348: real time    6.3534

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.1026830E-05  (-0.3828389E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710056 magnetization 

 Broyden mixing:
  rms(total) = 0.73416E-03    rms(broyden)= 0.73388E-03
  rms(prec ) = 0.75896E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5901
  0.7445  2.4358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76310649
  -Hartree energ DENC   =    -33038.23445161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39359465
  PAW double counting   =     16386.32902713   -16389.73382353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45132368
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548504 eV

  energy without entropy =     -215.53548504  energy(sigma->0) =     -215.53548504


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7647: real time    0.7701
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7390: real time    0.7408
  RMM-DIIS:  cpu time    3.4517: real time    3.4601
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.3115: real time    6.3304

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.3209498E-06  (-0.2725486E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708728 magnetization 

 Broyden mixing:
  rms(total) = 0.31603E-03    rms(broyden)= 0.31542E-03
  rms(prec ) = 0.35413E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2810
  2.4880  0.7532  0.6018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76310649
  -Hartree energ DENC   =    -33038.25788348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39434286
  PAW double counting   =     16386.63012520   -16390.03432431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42923699
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548471 eV

  energy without entropy =     -215.53548471  energy(sigma->0) =     -215.53548471


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7650: real time    0.7708
    SETDIJ:  cpu time    0.4692: real time    0.4704
    EDDIAG:  cpu time    0.7388: real time    0.7410
  RMM-DIIS:  cpu time    2.8133: real time    2.8213
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8465: real time    0.8489
    MIXING:  cpu time    0.0221: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    5.6738: real time    5.6934

 eigenvalue-minimisations  :   147
 total energy-change (2. order) : 0.3119312E-06  (-0.4209034E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709612 magnetization 

 Broyden mixing:
  rms(total) = 0.13525E-03    rms(broyden)= 0.13389E-03
  rms(prec ) = 0.14782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2427
  2.2635  1.3572  0.8610  0.4890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76310649
  -Hartree energ DENC   =    -33038.25253159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39419392
  PAW double counting   =     16386.63811832   -16390.04255335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43420371
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548440 eV

  energy without entropy =     -215.53548440  energy(sigma->0) =     -215.53548440


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     51(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7734
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7393: real time    0.7415
  RMM-DIIS:  cpu time    2.4241: real time    2.4307
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.4184: real time    4.4342

 eigenvalue-minimisations  :   132
 total energy-change (2. order) : 0.1903027E-07  (-0.1960208E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709612 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76310649
  -Hartree energ DENC   =    -33038.24914997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39398631
  PAW double counting   =     16386.63821272   -16390.04257326
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43745219
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548438 eV

  energy without entropy =     -215.53548438  energy(sigma->0) =     -215.53548438


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2713       3 -85.2750       4 -62.1595       5 -62.1578
       6 -62.2167       7 -62.2188       8 -62.1559       9 -62.1537      10 -62.2114
      11 -62.2139      12 -62.1569      13 -62.1575      14 -62.2089      15 -62.2172
      16 -82.9718      17 -82.9708      18 -82.9353      19 -82.9365      20 -82.9661
      21 -82.9713      22 -82.9300      23 -82.9318      24 -82.9727      25 -82.9671
      26 -82.9285      27 -82.9342
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5965     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4732      2.00000
      3     -48.4705      2.00000
      4     -48.3141      2.00000
      5     -48.3109      2.00000
      6     -48.2551      2.00000
      7     -48.1891      2.00000
      8     -48.0600      2.00000
      9     -48.0505      2.00000
     10     -28.8834      2.00000
     11     -28.8781      2.00000
     12     -28.7722      2.00000
     13     -28.7720      2.00000
     14     -28.7642      2.00000
     15     -28.7632      2.00000
     16     -28.7435      2.00000
     17     -28.7393      2.00000
     18     -28.7356      2.00000
     19     -28.7298      2.00000
     20     -28.7280      2.00000
     21     -28.7255      2.00000
     22     -15.3664      2.00000
     23     -14.8572      2.00000
     24     -14.8545      2.00000
     25     -14.3884      2.00000
     26     -14.2674      2.00000
     27     -14.2637      2.00000
     28     -14.2602      2.00000
     29     -14.2083      2.00000
     30     -14.2059      2.00000
     31     -14.1847      2.00000
     32     -13.8724      2.00000
     33     -13.8698      2.00000
     34     -12.4632      2.00000
     35     -12.4461      2.00000
     36     -12.2824      2.00000
     37     -12.2812      2.00000
     38     -12.1525      2.00000
     39     -12.1497      2.00000
     40     -12.1466      2.00000
     41     -11.9671      2.00000
     42     -11.9395      2.00000
     43     -11.9344      2.00000
     44     -11.8221      2.00000
     45     -11.8200      2.00000
     46     -11.7689      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7445      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6758      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3178      2.00000
     60     -11.2414      2.00000
     61     -11.0922      2.00000
     62     -11.0727      2.00000
     63     -11.0378      2.00000
     64     -11.0371      2.00000
     65     -10.9309      2.00000
     66     -10.9269      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9674      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9808      2.00000
     73      -7.9698      2.00000
     74      -7.4807      2.00000
     75      -7.2167      2.00000
     76      -7.2068      2.00000
     77      -7.0216      2.00000
     78      -7.0186      2.00000
     79      -6.1554      2.00000
     80      -6.1451      2.00000
     81      -6.1162      2.00000
     82      -3.3999      0.00000
     83      -2.8166      0.00000
     84      -2.8104      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2064      0.00000
     89      -2.0750      0.00000
     90      -1.9617      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8596      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7283      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.554   0.000   2.526
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.146
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8476: real time    0.8500
    FORLOC:  cpu time    0.1445: real time    0.1449
    FORNL :  cpu time    3.5749: real time    3.5851
    STRESS:  cpu time   11.1627: real time   11.1936
    FORCOR:  cpu time    0.9033: real time    0.9059
    FORHAR:  cpu time    0.3173: real time    0.3184
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.56281  7906.00758  6710.18151    47.94231   -19.43386   404.75565
  Hartree 11250.64439 11643.40719 10144.19975    73.16285   -57.66274   725.35872
  E(xc)    -741.38520  -743.56795  -741.59545    -0.17271     0.22520    -2.04124
  Local  -21224.58992-21724.05650-18969.95382  -126.26579    83.82923 -1191.02129
  n-local  -353.31607  -347.00955  -352.77820     0.53276    -0.60584     6.08018
  augment   305.53714   311.35517   306.13293     0.45455    -0.61136     5.34874
  Kinetic  2880.93586  2936.27584  2886.21128     4.34953    -5.73261    51.54932
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77229    -0.74953    -0.76331     0.00351     0.00802     0.03008
  in kB      -0.14371    -0.13947    -0.14204     0.00065     0.00149     0.00560
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.424E-03 0.749E-03 -.556E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.774E+00 -.209E+01 0.103E+01   -.568E-03 0.276E-03 0.142E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.568E-01 -.177E+01   -.590E-03 0.609E-03 -.310E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.448E-04 0.982E-04 -.690E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.401E-03 0.329E-03 0.153E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.273E-04 -.128E-03 0.398E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.224E-03 0.117E-03 -.330E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.356E-03 0.578E-04 0.328E-03
   0.192E+03 -.153E+03 -.516E+02   -.178E+03 0.150E+03 0.409E+02   -.139E+02 0.288E+01 0.106E+02   -.291E-03 0.200E-03 -.100E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.620E-04 0.172E-04 0.535E-03
   0.359E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.415E+01 0.156E+02 0.320E+01   -.421E-03 -.393E-03 0.953E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.712E-04 0.588E-04 -.682E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.336E-03 0.218E-03 -.298E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.135E-03 0.495E-04 -.317E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.197E-04 0.130E-04 0.119E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.395E-04 0.404E-04 0.501E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.501E-03 0.575E-03 0.517E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.471E-04 -.572E-04 -.904E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.171E-03 0.135E-03 0.104E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.217E-03 -.348E-04 0.265E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.977E+01 -.368E+02   0.191E-03 0.264E-03 -.742E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.215E-03 0.474E-04 0.595E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.503E-03 -.299E-03 0.165E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.834E-04 0.139E-04 0.197E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.553E-03 0.379E-03 -.129E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.106E-03 0.188E-04 0.279E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.165E-04 -.257E-05 0.200E-04
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.142E+01 0.312E+00   0.341E-12 0.227E-12 -.171E-12   -.191E+00 0.141E+01 -.313E+00   -.611E-02 0.335E-02 0.103E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002073     -0.002154     -0.011513
      9.43321     11.41925      9.27415        -0.001136     -0.005207     -0.009662
     11.17089     10.08594     11.20853         0.001685     -0.001037     -0.005356
     10.78527      8.42036      8.15802        -0.003475     -0.004496      0.000742
      8.01872      8.65475     10.88428        -0.000460     -0.004959     -0.003633
      9.86849      6.77369     10.15149        -0.004290      0.002223      0.001441
      8.07026      8.11469      8.19945         0.000413     -0.001426      0.003622
     10.86514     11.27777      7.96453        -0.000668      0.004217      0.005024
      7.99970     11.50185     10.58801         0.037236     -0.002325     -0.024691
      8.16183     11.64147      7.87079         0.003555     -0.002345      0.005205
      9.95015     13.20856      9.68152        -0.006933     -0.001301     -0.003989
     12.55294      9.92499      9.84746        -0.000841     -0.000086      0.005098
      9.73974     10.27033     12.51300         0.006699      0.002652      0.005562
     12.06613     11.59334     11.95741        -0.000645     -0.002368     -0.000221
     11.92096      8.63025     12.18368         0.001531      0.001393      0.003152
     11.54747      8.22380      7.30798         0.001055     -0.001679     -0.000896
      7.14898      8.59676     11.64736        -0.001651     -0.006879      0.003059
     10.13536      5.70649     10.51851        -0.000317     -0.003629     -0.005943
      7.27000      7.83882      7.40687        -0.006708      0.002246     -0.004620
     11.65402     11.33235      7.11781         0.001769      0.003796     -0.000075
      7.09587     11.68680     11.28807        -0.029668      0.008094      0.025342
      7.39607     11.81042      7.01634         0.001148      0.004944      0.000173
     10.24505     14.30657      9.91004        -0.002309      0.003595     -0.002842
     13.48117      9.83841      9.15970         0.003067     -0.002419      0.003023
      9.00598     10.38922     13.40169        -0.001495      0.003998      0.005487
     12.63335     12.48466     12.43570        -0.001042      0.002387      0.000325
     12.38988      7.76207     12.79289         0.005556      0.002766      0.006187
 -----------------------------------------------------------------------------------
    total drift:                                0.000691     -0.000084     -0.000071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548438 eV

  energy  without entropy=     -215.53548438  energy(sigma->0) =     -215.53548438
 
 d Force =-0.2139604E-05[-0.372E-04, 0.330E-04]  d Energy =-0.2275541E-05 0.136E-06
 d Force = 0.1777217E+00[ 0.178E+00, 0.178E+00]  d Ewald  = 0.1777217E+00-0.527E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2371: real time    1.2405


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  25/ 81
  Displacement:        2/  2
  Total:              50/162
    WAVPRE:  cpu time    0.3324: real time    0.3398
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2700: real time    0.2710
     LOOP+:  cpu time   54.3674: real time   54.5472


--------------------------------------- Iteration     52(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7641: real time    0.7843
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.6921: real time    3.7011
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8536
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.7968: real time    5.8293

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.9337957E-05  (-0.1014255E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708412 magnetization 

 Broyden mixing:
  rms(total) = 0.88039E-03    rms(broyden)= 0.87942E-03
  rms(prec ) = 0.90308E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77701010
  -Hartree energ DENC   =    -33038.28588409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39342239
  PAW double counting   =     16386.65536516   -16390.05970969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41408314
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549374 eV

  energy without entropy =     -215.53549374  energy(sigma->0) =     -215.53549374


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7678: real time    0.7739
    SETDIJ:  cpu time    0.4684: real time    0.4699
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    3.4973: real time    3.5074
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8496: real time    0.8521
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.3609: real time    6.3830

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.8633397E-06  (-0.1431265E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707823 magnetization 

 Broyden mixing:
  rms(total) = 0.68863E-03    rms(broyden)= 0.68832E-03
  rms(prec ) = 0.70306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2792
  1.2792

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77701010
  -Hartree energ DENC   =    -33038.27755291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39308929
  PAW double counting   =     16386.58003667   -16389.98466473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42179854
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549460 eV

  energy without entropy =     -215.53549460  energy(sigma->0) =     -215.53549460


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7694: real time    0.7749
    SETDIJ:  cpu time    0.4686: real time    0.4701
    EDDIAG:  cpu time    0.7397: real time    0.7420
  RMM-DIIS:  cpu time    3.2390: real time    3.2481
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8518
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.1060: real time    6.1268

 eigenvalue-minimisations  :   169
 total energy-change (2. order) :-0.1183289E-06  (-0.1042109E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708030 magnetization 

 Broyden mixing:
  rms(total) = 0.32627E-03    rms(broyden)= 0.32570E-03
  rms(prec ) = 0.33391E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6385
  0.8062  2.4708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77701010
  -Hartree energ DENC   =    -33038.26856912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39260396
  PAW double counting   =     16386.48917905   -16389.89400872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43009551
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549472 eV

  energy without entropy =     -215.53549472  energy(sigma->0) =     -215.53549472


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7712: real time    0.7768
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7376: real time    0.7398
  RMM-DIIS:  cpu time    2.6668: real time    2.6741
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.5346: real time    5.5529

 eigenvalue-minimisations  :   142
 total energy-change (2. order) :-0.2617489E-06  (-0.3069620E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708375 magnetization 

 Broyden mixing:
  rms(total) = 0.10364E-03    rms(broyden)= 0.10185E-03
  rms(prec ) = 0.11134E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3570
  2.4634  0.8038  0.8038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77701010
  -Hartree energ DENC   =    -33038.26200428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39235558
  PAW double counting   =     16386.38568668   -16389.79088450
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43604408
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549498 eV

  energy without entropy =     -215.53549498  energy(sigma->0) =     -215.53549498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     52(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7709: real time    0.7759
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    2.2980: real time    2.3036
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2956: real time    4.3093

 eigenvalue-minimisations  :   119
 total energy-change (2. order) :-0.4521644E-07  (-0.6752598E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708375 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77701010
  -Hartree energ DENC   =    -33038.26452510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39243344
  PAW double counting   =     16386.38337463   -16389.78849094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43368267
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549503 eV

  energy without entropy =     -215.53549503  energy(sigma->0) =     -215.53549503


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2720       3 -85.2751       4 -62.1595       5 -62.1577
       6 -62.2167       7 -62.2188       8 -62.1561       9 -62.1534      10 -62.2118
      11 -62.2147      12 -62.1570      13 -62.1576      14 -62.2090      15 -62.2174
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9364      20 -82.9664
      21 -82.9682      22 -82.9303      23 -82.9324      24 -82.9729      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4734      2.00000
      3     -48.4710      2.00000
      4     -48.3141      2.00000
      5     -48.3113      2.00000
      6     -48.2553      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0509      2.00000
     10     -28.8824      2.00000
     11     -28.8772      2.00000
     12     -28.7722      2.00000
     13     -28.7698      2.00000
     14     -28.7642      2.00000
     15     -28.7619      2.00000
     16     -28.7435      2.00000
     17     -28.7393      2.00000
     18     -28.7360      2.00000
     19     -28.7298      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3667      2.00000
     23     -14.8578      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2606      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8697      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2824      2.00000
     37     -12.2810      2.00000
     38     -12.1522      2.00000
     39     -12.1494      2.00000
     40     -12.1462      2.00000
     41     -11.9672      2.00000
     42     -11.9394      2.00000
     43     -11.9342      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0375      2.00000
     64     -11.0367      2.00000
     65     -10.9305      2.00000
     66     -10.9262      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9672      2.00000
     70      -8.2200      2.00000
     71      -8.0975      2.00000
     72      -7.9809      2.00000
     73      -7.9703      2.00000
     74      -7.4810      2.00000
     75      -7.2168      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1163      2.00000
     82      -3.4002      0.00000
     83      -2.8166      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2065      0.00000
     89      -2.0750      0.00000
     90      -1.9620      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6569      0.00000
     98      -1.6543      0.00000
     99      -1.5714      0.00000
    100      -1.4662      0.00000
    101      -1.3162      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.146
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8502: real time    0.8523
    FORLOC:  cpu time    0.1440: real time    0.1444
    FORNL :  cpu time    3.5774: real time    3.5861
    STRESS:  cpu time   11.1813: real time   11.2085
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3172: real time    0.3179
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48662  7906.07525  6710.20393    47.98610   -19.46115   404.77251
  Hartree 11250.56724 11643.47900 10144.21709    73.14220   -57.64424   725.35500
  E(xc)    -741.38320  -743.56645  -741.59381    -0.17242     0.22496    -2.04127
  Local  -21224.44495-21724.20061-18970.00551  -126.27542    83.82830 -1191.02310
  n-local  -353.30673  -347.00380  -352.76817     0.53054    -0.60273     6.07291
  augment   305.53738   311.35452   306.13228     0.45460    -0.61196     5.34973
  Kinetic  2880.91820  2936.27258  2886.20467     4.34393    -5.72882    51.55600
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78675    -0.75082    -0.77083     0.00952     0.00436     0.04178
  in kB      -0.14640    -0.13971    -0.14344     0.00177     0.00081     0.00778
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.687E+00   0.833E-03 -.294E-05 0.528E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.732E-03 0.843E-04 0.880E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.769E-04 -.181E-03 -.495E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.128E-03 0.166E-04 0.402E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.219E-03 -.116E-03 0.582E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.992E-04 0.288E-04 0.423E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.338E-04 -.715E-04 -.741E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.331E-03 -.769E-04 -.158E-03
   0.192E+03 -.153E+03 -.517E+02   -.178E+03 0.150E+03 0.411E+02   -.139E+02 0.288E+01 0.106E+02   0.748E-03 0.215E-03 -.126E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.127E-03 0.131E-03 -.362E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.217E-03 0.374E-03 0.546E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.363E-03 0.285E-04 0.389E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.550E-03 -.824E-04 -.337E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.289E-03 -.469E-03 -.269E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.254E-03 0.481E-03 -.366E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.604E-04 0.370E-04 0.578E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.194E-03 -.208E-03 0.802E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.633E-04 0.567E-04 0.839E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.346E-04 -.562E-04 -.892E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.390E-04 -.997E-05 0.457E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.973E+01 -.368E+02   -.768E-03 0.511E-03 0.104E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.391E-04 0.122E-03 -.288E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.161E-03 0.290E-03 0.808E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.155E-03 0.210E-04 0.146E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.384E-03 -.646E-04 -.771E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.125E-03 -.112E-03 -.131E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.713E-04 0.149E-03 -.126E-03
 -----------------------------------------------------------------------------------------------
   0.186E+00 -.145E+01 0.294E+00   0.284E-12 0.568E-13 -.398E-12   -.189E+00 0.145E+01 -.295E+00   0.271E-02 0.109E-02 0.927E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001822     -0.001975     -0.011564
      9.43321     11.41925      9.27415         0.001724     -0.001638     -0.009319
     11.17089     10.08594     11.20853         0.001664     -0.001067     -0.005625
     10.78527      8.42036      8.15802        -0.003501     -0.004638      0.000720
      8.01872      8.65475     10.88428        -0.000904     -0.004778     -0.003322
      9.86849      6.77369     10.15149        -0.004341      0.002114      0.001414
      8.07026      8.11469      8.19945         0.000404     -0.001422      0.003640
     10.86514     11.27777      7.96453         0.000520      0.003181      0.003251
      8.00020     11.50235     10.58801         0.007649     -0.002544     -0.004705
      8.16183     11.64147      7.87079         0.002867     -0.003000      0.004478
      9.95015     13.20856      9.68152        -0.005669     -0.000373     -0.004715
     12.55294      9.92499      9.84746        -0.000710     -0.000232      0.005047
      9.73974     10.27033     12.51300         0.006414      0.002626      0.005953
     12.06613     11.59334     11.95741        -0.000454     -0.002414     -0.000027
     11.92096      8.63025     12.18368         0.001553      0.001523      0.003162
     11.54747      8.22380      7.30798         0.001068     -0.001623     -0.000875
      7.14898      8.59676     11.64736        -0.001284     -0.006718      0.002717
     10.13536      5.70649     10.51851        -0.000274     -0.003572     -0.005960
      7.27000      7.83882      7.40687        -0.006650      0.002257     -0.004604
     11.65402     11.33235      7.11781         0.001694      0.004030      0.000236
      7.09587     11.68680     11.28807        -0.004836      0.005464      0.007638
      7.39607     11.81042      7.01634         0.001426      0.005072      0.000588
     10.24505     14.30657      9.91004        -0.002694      0.002961     -0.002752
     13.48117      9.83841      9.15970         0.002979     -0.002377      0.003088
      9.00598     10.38922     13.40169        -0.001260      0.003957      0.005216
     12.63335     12.48466     12.43570        -0.001081      0.002342      0.000240
     12.38988      7.76207     12.79289         0.005518      0.002844      0.006078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000119     -0.000073      0.000218


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549503 eV

  energy  without entropy=     -215.53549503  energy(sigma->0) =     -215.53549503
 
 d Force = 0.1000387E-04[ 0.255E-05, 0.175E-04]  d Energy = 0.1064562E-04-0.642E-06
 d Force =-0.1390362E-01[-0.139E-01,-0.139E-01]  d Ewald  =-0.1390361E-01-0.115E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2423: real time    1.2453


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  26/ 81
  Displacement:        1/  2
  Total:              51/162
    WAVPRE:  cpu time    0.3135: real time    0.3545
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   47.4236: real time   47.6190


--------------------------------------- Iteration     53(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7692: real time    1.1138
    SETDIJ:  cpu time    0.4677: real time    0.4689
     EDDAV:  cpu time    3.6963: real time    3.7053
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8490: real time    0.8511
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8023: real time    6.1591

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4597008E-05  (-0.1930086E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707374 magnetization 

 Broyden mixing:
  rms(total) = 0.89017E-03    rms(broyden)= 0.88910E-03
  rms(prec ) = 0.91720E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92679003
  -Hartree energ DENC   =    -33038.42968904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214203
  PAW double counting   =     16386.38024554   -16389.78539880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41796566
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549039 eV

  energy without entropy =     -215.53549039  energy(sigma->0) =     -215.53549039


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7748: real time    0.7807
    SETDIJ:  cpu time    0.4685: real time    0.4701
    EDDIAG:  cpu time    0.7369: real time    0.7387
  RMM-DIIS:  cpu time    3.4562: real time    3.4658
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8464: real time    0.8488
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3224: real time    6.3437

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.1068642E-05  (-0.1826602E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707989 magnetization 

 Broyden mixing:
  rms(total) = 0.59947E-03    rms(broyden)= 0.59912E-03
  rms(prec ) = 0.61664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6452
  1.6452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92679003
  -Hartree energ DENC   =    -33038.42059551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39199991
  PAW double counting   =     16386.30251125   -16389.70758908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42699357
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549146 eV

  energy without entropy =     -215.53549146  energy(sigma->0) =     -215.53549146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7706: real time    0.7758
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7372: real time    0.7390
  RMM-DIIS:  cpu time    3.2243: real time    3.2322
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8474: real time    0.8495
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.0871: real time    6.1053

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2214801E-06  (-0.1488668E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706691 magnetization 

 Broyden mixing:
  rms(total) = 0.31086E-03    rms(broyden)= 0.31026E-03
  rms(prec ) = 0.33335E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4891
  0.6611  2.3171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92679003
  -Hartree energ DENC   =    -33038.42055476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39186173
  PAW double counting   =     16386.21574818   -16389.62000574
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42771663
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549168 eV

  energy without entropy =     -215.53549168  energy(sigma->0) =     -215.53549168


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7738
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7364: real time    0.7386
  RMM-DIIS:  cpu time    2.7976: real time    2.8053
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8466: real time    0.8487
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.6575: real time    5.6762

 eigenvalue-minimisations  :   147
 total energy-change (2. order) : 0.1424487E-06  (-0.4407526E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707881 magnetization 

 Broyden mixing:
  rms(total) = 0.11224E-03    rms(broyden)= 0.11060E-03
  rms(prec ) = 0.12418E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3136
  2.4753  0.9288  0.5368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92679003
  -Hartree energ DENC   =    -33038.41196203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39180160
  PAW double counting   =     16386.15200595   -16389.55657684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43593575
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549153 eV

  energy without entropy =     -215.53549153  energy(sigma->0) =     -215.53549153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     53(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7709
    SETDIJ:  cpu time    0.4689: real time    0.4704
    EDDIAG:  cpu time    0.7367: real time    0.7385
  RMM-DIIS:  cpu time    2.3163: real time    2.3228
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3064: real time    4.3217

 eigenvalue-minimisations  :   117
 total energy-change (2. order) : 0.1539593E-07  (-0.6676311E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707881 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92679003
  -Hartree energ DENC   =    -33038.41314787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39182123
  PAW double counting   =     16386.14328981   -16389.54772479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43490544
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549152 eV

  energy without entropy =     -215.53549152  energy(sigma->0) =     -215.53549152


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2717       3 -85.2754       4 -62.1599       5 -62.1581
       6 -62.2171       7 -62.2191       8 -62.1560       9 -62.1525      10 -62.2117
      11 -62.2141      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9722      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9663
      21 -82.9661      22 -82.9302      23 -82.9320      24 -82.9731      25 -82.9672
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5939     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3144      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0509      2.00000
     10     -28.8822      2.00000
     11     -28.8766      2.00000
     12     -28.7725      2.00000
     13     -28.7688      2.00000
     14     -28.7644      2.00000
     15     -28.7607      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7357      2.00000
     19     -28.7301      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8576      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2604      2.00000
     29     -14.2087      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8694      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2806      2.00000
     38     -12.1523      2.00000
     39     -12.1491      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3356      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0916      2.00000
     62     -11.0720      2.00000
     63     -11.0375      2.00000
     64     -11.0363      2.00000
     65     -10.9304      2.00000
     66     -10.9254      2.00000
     67     -10.6711      2.00000
     68      -9.9769      2.00000
     69      -9.9668      2.00000
     70      -8.2203      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4004      0.00000
     83      -2.8172      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2444      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0757      0.00000
     90      -1.9618      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8599      0.00000
     94      -1.7964      0.00000
     95      -1.7362      0.00000
     96      -1.7289      0.00000
     97      -1.6573      0.00000
     98      -1.6542      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8485: real time    0.8509
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5752: real time    3.5850
    STRESS:  cpu time   11.1726: real time   11.2040
    FORCOR:  cpu time    0.9033: real time    0.9059
    FORHAR:  cpu time    0.3175: real time    0.3182
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53948  7906.10833  6710.26777    47.99552   -19.46846   404.83433
  Hartree 11250.66739 11643.44866 10144.29444    73.20197   -57.68210   725.35516
  E(xc)    -741.38275  -743.56536  -741.59325    -0.17291     0.22524    -2.04107
  Local  -21224.61348-21724.18777-18970.15365  -126.35834    83.87898 -1191.06717
  n-local  -353.30273  -347.00663  -352.76542     0.53298    -0.60548     6.07022
  augment   305.53781   311.35384   306.13216     0.45433    -0.61008     5.34831
  Kinetic  2880.91799  2936.25952  2886.20252     4.35681    -5.73451    51.54957
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79761    -0.75072    -0.77673     0.01037     0.00360     0.04935
  in kB      -0.14842    -0.13970    -0.14454     0.00193     0.00067     0.00918
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.980E-04 -.963E-03 0.108E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.431E-03 -.925E-03 -.537E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.467E-03 -.695E-03 0.366E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.451E-04 -.163E-03 0.743E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.937E-04 -.246E-03 -.387E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.137E-04 0.808E-04 -.201E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.924E-04 -.123E-03 0.829E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.910E+00 -.130E+02   0.253E-03 -.120E-03 -.109E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.289E+01 0.106E+02   0.112E-03 -.758E-03 -.543E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.797E-04 -.123E-03 -.304E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.415E+01 0.156E+02 0.320E+01   0.240E-03 0.134E-03 -.305E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.640E-04 -.102E-03 0.457E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.131E-03 -.230E-03 0.757E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.103E-03 -.122E-03 0.433E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.173E-04 -.461E-04 -.210E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.400E-05 -.134E-03 0.435E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.199E-03 -.323E-03 -.727E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.115E-04 0.192E-04 0.136E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.328E-04 -.123E-03 0.638E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.492E-04 -.143E-03 0.280E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.979E+01 -.368E+02   -.478E-03 -.764E-03 0.527E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.698E-04 -.189E-03 -.205E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.270E-03 -.652E-04 -.826E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.336E-04 -.115E-03 0.494E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.240E-03 -.354E-03 0.370E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.139E-03 -.977E-04 0.573E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.380E-04 -.421E-04 -.358E-04
 -----------------------------------------------------------------------------------------------
   0.200E+00 -.139E+01 0.286E+00   0.171E-12 0.512E-12 -.796E-12   -.202E+00 0.140E+01 -.285E+00   0.245E-02 -.673E-02 0.470E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001746     -0.002006     -0.011522
      9.43321     11.41925      9.27415         0.002194     -0.007964     -0.009934
     11.17089     10.08594     11.20853         0.001722     -0.001173     -0.005734
     10.78527      8.42036      8.15802        -0.003305     -0.004706      0.000463
      8.01872      8.65475     10.88428        -0.001153     -0.005256     -0.003089
      9.86849      6.77369     10.15149        -0.004262      0.002147      0.001465
      8.07026      8.11469      8.19945         0.000116     -0.001640      0.003331
     10.86514     11.27777      7.96453         0.000718      0.004622      0.003166
      8.00020     11.50135     10.58801        -0.003429      0.009095      0.003670
      8.16183     11.64147      7.87079         0.002981     -0.001870      0.004855
      9.95015     13.20856      9.68152        -0.007127     -0.000542     -0.004048
     12.55294      9.92499      9.84746        -0.000452     -0.000126      0.005010
      9.73974     10.27033     12.51300         0.006317      0.002655      0.006421
     12.06613     11.59334     11.95741        -0.000381     -0.002066      0.000007
     11.92096      8.63025     12.18368         0.001548      0.001286      0.003211
     11.54747      8.22380      7.30798         0.000911     -0.001611     -0.000692
      7.14898      8.59676     11.64736        -0.001184     -0.006968      0.002684
     10.13536      5.70649     10.51851        -0.000348     -0.003419     -0.006046
      7.27000      7.83882      7.40687        -0.006442      0.002324     -0.004401
     11.65402     11.33235      7.11781         0.001776      0.003643      0.000056
      7.09587     11.68680     11.28807         0.006472     -0.000915     -0.001065
      7.39607     11.81042      7.01634         0.001386      0.004788      0.000535
     10.24505     14.30657      9.91004        -0.002400      0.003172     -0.002795
     13.48117      9.83841      9.15970         0.002824     -0.002416      0.003151
      9.00598     10.38922     13.40169        -0.001054      0.003883      0.005100
     12.63335     12.48466     12.43570        -0.001177      0.002119      0.000168
     12.38988      7.76207     12.79289         0.005498      0.002946      0.006033
 -----------------------------------------------------------------------------------
    total drift:                               -0.000011      0.000526      0.000261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549152 eV

  energy  without entropy=     -215.53549152  energy(sigma->0) =     -215.53549152
 
 d Force =-0.3275672E-05[-0.909E-05, 0.254E-05]  d Energy =-0.3509947E-05 0.234E-06
 d Force =-0.1497799E+00[-0.150E+00,-0.150E+00]  d Ewald  =-0.1497799E+00-0.217E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2353: real time    1.2391


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  26/ 81
  Displacement:        2/  2
  Total:              52/162
    WAVPRE:  cpu time    0.3338: real time    0.3391
    FEWALD:  cpu time    0.0015: real time    0.0015
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   47.5046: real time   47.9977


--------------------------------------- Iteration     54(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7639: real time    0.7752
    SETDIJ:  cpu time    0.4678: real time    0.4690
     EDDAV:  cpu time    3.7063: real time    3.7153
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8548
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8108: real time    5.8344

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3746314E-05  (-0.1046103E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709012 magnetization 

 Broyden mixing:
  rms(total) = 0.95507E-03    rms(broyden)= 0.95433E-03
  rms(prec ) = 0.98323E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83135794
  -Hartree energ DENC   =    -33038.28844677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39253692
  PAW double counting   =     16386.14062955   -16389.54503046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46492048
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548779 eV

  energy without entropy =     -215.53548779  energy(sigma->0) =     -215.53548779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7697: real time    0.7745
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7412: real time    0.7435
  RMM-DIIS:  cpu time    3.5603: real time    3.5705
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4291: real time    6.4496

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.9661344E-06  (-0.1658533E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709415 magnetization 

 Broyden mixing:
  rms(total) = 0.75447E-03    rms(broyden)= 0.75419E-03
  rms(prec ) = 0.77259E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2224
  1.2224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83135794
  -Hartree energ DENC   =    -33038.30148026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39296583
  PAW double counting   =     16386.24571404   -16389.64986005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45257177
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548875 eV

  energy without entropy =     -215.53548875  energy(sigma->0) =     -215.53548875


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7707: real time    0.7762
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7419: real time    0.7437
  RMM-DIIS:  cpu time    3.2513: real time    3.2604
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8515
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1216: real time    6.1421

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.1534790E-06  (-0.1305154E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709572 magnetization 

 Broyden mixing:
  rms(total) = 0.37807E-03    rms(broyden)= 0.37757E-03
  rms(prec ) = 0.39142E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5679
  0.7558  2.3801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83135794
  -Hartree energ DENC   =    -33038.31052092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39345573
  PAW double counting   =     16386.36451181   -16389.76874339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44393528
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548860 eV

  energy without entropy =     -215.53548860  energy(sigma->0) =     -215.53548860


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     54(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7677: real time    0.7729
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7376: real time    0.7394
  RMM-DIIS:  cpu time    3.0631: real time    3.0706
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.0554: real time    5.0711

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1726585E-07  (-0.6873699E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709572 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83135794
  -Hartree energ DENC   =    -33038.32128140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39376873
  PAW double counting   =     16386.50976040   -16389.91366553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43381427
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548862 eV

  energy without entropy =     -215.53548862  energy(sigma->0) =     -215.53548862


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2784       2 -85.2715       3 -85.2751       4 -62.1596       5 -62.1579
       6 -62.2168       7 -62.2188       8 -62.1560       9 -62.1531      10 -62.2110
      11 -62.2140      12 -62.1571      13 -62.1577      14 -62.2091      15 -62.2174
      16 -82.9719      17 -82.9710      18 -82.9354      19 -82.9366      20 -82.9661
      21 -82.9695      22 -82.9296      23 -82.9318      24 -82.9729      25 -82.9673
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4732      2.00000
      3     -48.4706      2.00000
      4     -48.3139      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1891      2.00000
      8     -48.0599      2.00000
      9     -48.0506      2.00000
     10     -28.8830      2.00000
     11     -28.8779      2.00000
     12     -28.7723      2.00000
     13     -28.7711      2.00000
     14     -28.7643      2.00000
     15     -28.7628      2.00000
     16     -28.7436      2.00000
     17     -28.7393      2.00000
     18     -28.7357      2.00000
     19     -28.7299      2.00000
     20     -28.7277      2.00000
     21     -28.7256      2.00000
     22     -15.3665      2.00000
     23     -14.8572      2.00000
     24     -14.8546      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2638      2.00000
     28     -14.2602      2.00000
     29     -14.2084      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2825      2.00000
     37     -12.2810      2.00000
     38     -12.1524      2.00000
     39     -12.1496      2.00000
     40     -12.1466      2.00000
     41     -11.9671      2.00000
     42     -11.9396      2.00000
     43     -11.9342      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7688      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6776      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3570      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3178      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0377      2.00000
     64     -11.0370      2.00000
     65     -10.9308      2.00000
     66     -10.9265      2.00000
     67     -10.6711      2.00000
     68      -9.9768      2.00000
     69      -9.9672      2.00000
     70      -8.2200      2.00000
     71      -8.0971      2.00000
     72      -7.9808      2.00000
     73      -7.9699      2.00000
     74      -7.4808      2.00000
     75      -7.2168      2.00000
     76      -7.2069      2.00000
     77      -7.0216      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8166      0.00000
     84      -2.8109      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2087      0.00000
     88      -2.2063      0.00000
     89      -2.0753      0.00000
     90      -1.9616      0.00000
     91      -1.9573      0.00000
     92      -1.8708      0.00000
     93      -1.8596      0.00000
     94      -1.7960      0.00000
     95      -1.7360      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4659      0.00000
    101      -1.3160      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.146
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8486: real time    0.8510
    FORLOC:  cpu time    0.1450: real time    0.1453
    FORNL :  cpu time    3.5731: real time    3.5830
    STRESS:  cpu time   11.1707: real time   11.2018
    FORCOR:  cpu time    0.9032: real time    0.9058
    FORHAR:  cpu time    0.3180: real time    0.3187
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54032  7906.07478  6710.20504    47.95985   -19.42183   404.76906
  Hartree 11250.57724 11643.44983 10144.27327    73.17833   -57.63889   725.33325
  E(xc)    -741.38458  -743.56772  -741.59566    -0.17277     0.22508    -2.04104
  Local  -21224.49606-21724.16435-18970.06980  -126.29874    83.78943 -1190.99867
  n-local  -353.31763  -347.00781  -352.77412     0.53323    -0.60475     6.07726
  augment   305.53748   311.35265   306.13142     0.45439    -0.61132     5.34868
  Kinetic  2880.92494  2936.27035  2886.21955     4.35063    -5.73051    51.54565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77960    -0.75358    -0.77160     0.00492     0.00723     0.03420
  in kB      -0.14507    -0.14023    -0.14358     0.00092     0.00135     0.00636
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.680E-03 0.395E-03 0.138E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.209E+01 0.103E+01   0.441E-04 -.181E-02 0.102E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.557E-01 -.178E+01   -.166E-02 -.217E-02 -.680E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.133E-02 0.629E-04 0.151E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.136E-02 0.112E-03 -.117E-02
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.470E-03 0.215E-02 -.561E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.141E-02 0.511E-03 0.156E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.550E-03 -.296E-03 -.551E-03
   0.191E+03 -.153E+03 -.518E+02   -.177E+03 0.150E+03 0.411E+02   -.139E+02 0.288E+01 0.106E+02   -.243E-02 0.644E-03 0.252E-02
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.964E-03 0.717E-04 -.580E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.415E+01 0.156E+02 0.320E+01   0.339E-04 0.119E-02 0.483E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.604E-03 -.230E-03 0.434E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.438E-04 -.875E-04 -.518E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.327E-03 -.421E-03 -.608E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.507E-03 0.440E-03 -.477E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.424E-03 -.325E-04 0.510E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.296E-03 0.535E-03 -.314E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.187E-03 0.864E-03 -.184E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.388E-03 0.164E-03 0.570E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.361E-03 -.102E-03 -.417E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.476E+02 -.976E+01 -.368E+02   0.631E-03 0.495E-03 -.134E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.428E-03 0.611E-04 0.122E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.245E-03 0.502E-03 0.365E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.148E-03 -.129E-03 0.183E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.369E-03 0.327E-03 -.390E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.108E-03 0.583E-05 0.136E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.227E-03 0.210E-03 -.181E-03
 -----------------------------------------------------------------------------------------------
   0.176E+00 -.142E+01 0.274E+00   0.171E-12 0.114E-12 -.227E-12   -.171E+00 0.142E+01 -.279E+00   -.464E-02 0.346E-02 0.458E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002062     -0.002251     -0.011585
      9.43321     11.41925      9.27415         0.002499     -0.005099     -0.006642
     11.17089     10.08594     11.20853         0.001784     -0.000967     -0.005338
     10.78527      8.42036      8.15802        -0.003544     -0.004550      0.000645
      8.01872      8.65475     10.88428        -0.000627     -0.005026     -0.003566
      9.86849      6.77369     10.15149        -0.004337      0.002335      0.001407
      8.07026      8.11469      8.19945         0.000497     -0.001326      0.003702
     10.86514     11.27777      7.96453        -0.001379      0.004122      0.004167
      8.00020     11.50185     10.58851         0.026349     -0.001006     -0.024542
      8.16183     11.64147      7.87079         0.002759     -0.002491      0.005970
      9.95015     13.20856      9.68152        -0.007068     -0.000977     -0.004689
     12.55294      9.92499      9.84746        -0.000733     -0.000135      0.004975
      9.73974     10.27033     12.51300         0.006787      0.002482      0.005837
     12.06613     11.59334     11.95741        -0.000488     -0.002258     -0.000098
     11.92096      8.63025     12.18368         0.001439      0.001418      0.003075
     11.54747      8.22380      7.30798         0.001057     -0.001652     -0.000840
      7.14898      8.59676     11.64736        -0.001528     -0.006890      0.002957
     10.13536      5.70649     10.51851        -0.000302     -0.003650     -0.005932
      7.27000      7.83882      7.40687        -0.006678      0.002247     -0.004585
     11.65402     11.33235      7.11781         0.002024      0.003838      0.000122
      7.09587     11.68680     11.28807        -0.021407      0.006783      0.022544
      7.39607     11.81042      7.01634         0.001224      0.004992      0.000011
     10.24505     14.30657      9.91004        -0.002290      0.003399     -0.002697
     13.48117      9.83841      9.15970         0.002961     -0.002403      0.003127
      9.00598     10.38922     13.40169        -0.001360      0.003918      0.005566
     12.63335     12.48466     12.43570        -0.001114      0.002285      0.000266
     12.38988      7.76207     12.79289         0.005537      0.002862      0.006142
 -----------------------------------------------------------------------------------
    total drift:                                0.000545     -0.000318     -0.000308


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548862 eV

  energy  without entropy=     -215.53548862  energy(sigma->0) =     -215.53548862
 
 d Force =-0.3195633E-05[-0.128E-04, 0.638E-05]  d Energy =-0.2900997E-05-0.295E-06
 d Force = 0.9543210E-01[ 0.954E-01, 0.954E-01]  d Ewald  = 0.9543209E-01 0.993E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2396: real time    1.2430


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  27/ 81
  Displacement:        1/  2
  Total:              53/162
    WAVPRE:  cpu time    0.3117: real time    0.4021
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   42.7231: real time   42.9504


--------------------------------------- Iteration     55(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7713: real time    0.7744
    SETDIJ:  cpu time    0.4677: real time    0.4688
     EDDAV:  cpu time    3.6920: real time    3.7010
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8025: real time    5.8178

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4380854E-06  (-0.2145209E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706788 magnetization 

 Broyden mixing:
  rms(total) = 0.15276E-02    rms(broyden)= 0.15267E-02
  rms(prec ) = 0.15687E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87252606
  -Hartree energ DENC   =    -33038.40433376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39262785
  PAW double counting   =     16386.51849392   -16389.92251996
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39066779
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548816 eV

  energy without entropy =     -215.53548816  energy(sigma->0) =     -215.53548816


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7815: real time    0.7872
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7392: real time    0.7414
  RMM-DIIS:  cpu time    3.6170: real time    3.6270
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4957: real time    6.5168

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1647069E-05  (-0.3788521E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705912 magnetization 

 Broyden mixing:
  rms(total) = 0.12254E-02    rms(broyden)= 0.12252E-02
  rms(prec ) = 0.12515E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2956
  1.2956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87252606
  -Hartree energ DENC   =    -33038.38422093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39184335
  PAW double counting   =     16386.36292765   -16389.76764264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40930882
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548981 eV

  energy without entropy =     -215.53548981  energy(sigma->0) =     -215.53548981


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7778
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7402: real time    0.7420
  RMM-DIIS:  cpu time    3.4161: real time    3.4244
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.2877: real time    6.3062

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.6934279E-06  (-0.3281301E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706090 magnetization 

 Broyden mixing:
  rms(total) = 0.57418E-03    rms(broyden)= 0.57382E-03
  rms(prec ) = 0.58916E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6469
  0.7997  2.4940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87252606
  -Hartree energ DENC   =    -33038.36654236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39088833
  PAW double counting   =     16386.18755448   -16389.59255035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42575080
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548912 eV

  energy without entropy =     -215.53548912  energy(sigma->0) =     -215.53548912


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7699
    SETDIJ:  cpu time    0.4686: real time    0.4701
    EDDIAG:  cpu time    0.7391: real time    0.7413
  RMM-DIIS:  cpu time    3.1581: real time    3.1669
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8527
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.0210: real time    6.0412

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.2904017E-06  (-0.9784759E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706895 magnetization 

 Broyden mixing:
  rms(total) = 0.16495E-03    rms(broyden)= 0.16382E-03
  rms(prec ) = 0.18070E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3789
  2.4005  0.8681  0.8681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87252606
  -Hartree energ DENC   =    -33038.35180670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39040192
  PAW double counting   =     16385.99006820   -16389.39580573
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43925809
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548883 eV

  energy without entropy =     -215.53548883  energy(sigma->0) =     -215.53548883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     55(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7704
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7397: real time    0.7419
  RMM-DIIS:  cpu time    2.5602: real time    2.5668
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.5513: real time    4.5667

 eigenvalue-minimisations  :   135
 total energy-change (2. order) : 0.9320502E-08  (-0.2189009E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706895 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87252606
  -Hartree energ DENC   =    -33038.35825039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39059107
  PAW double counting   =     16385.99327080   -16389.39876110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43325077
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548882 eV

  energy without entropy =     -215.53548882  energy(sigma->0) =     -215.53548882


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2723       3 -85.2754       4 -62.1599       5 -62.1579
       6 -62.2171       7 -62.2191       8 -62.1562       9 -62.1524      10 -62.2124
      11 -62.2148      12 -62.1573      13 -62.1577      14 -62.2092      15 -62.2176
      16 -82.9722      17 -82.9709      18 -82.9356      19 -82.9368      20 -82.9666
      21 -82.9642      22 -82.9308      23 -82.9325      24 -82.9731      25 -82.9671
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5939     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4715      2.00000
      4     -48.3143      2.00000
      5     -48.3117      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0603      2.00000
      9     -48.0513      2.00000
     10     -28.8819      2.00000
     11     -28.8756      2.00000
     12     -28.7725      2.00000
     13     -28.7682      2.00000
     14     -28.7643      2.00000
     15     -28.7588      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7360      2.00000
     19     -28.7301      2.00000
     20     -28.7284      2.00000
     21     -28.7258      2.00000
     22     -15.3671      2.00000
     23     -14.8582      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2677      2.00000
     27     -14.2637      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4453      2.00000
     36     -12.2826      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1489      2.00000
     40     -12.1457      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9338      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7695      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7448      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5892      2.00000
     55     -11.5786      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0373      2.00000
     64     -11.0359      2.00000
     65     -10.9302      2.00000
     66     -10.9250      2.00000
     67     -10.6707      2.00000
     68      -9.9769      2.00000
     69      -9.9668      2.00000
     70      -8.2204      2.00000
     71      -8.0978      2.00000
     72      -7.9812      2.00000
     73      -7.9706      2.00000
     74      -7.4813      2.00000
     75      -7.2171      2.00000
     76      -7.2078      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1167      2.00000
     82      -3.4006      0.00000
     83      -2.8172      0.00000
     84      -2.8110      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2071      0.00000
     89      -2.0754      0.00000
     90      -1.9622      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7362      0.00000
     96      -1.7289      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3165      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.524
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8506: real time    0.8527
    FORLOC:  cpu time    0.1433: real time    0.1437
    FORNL :  cpu time    3.5830: real time    3.5917
    STRESS:  cpu time   11.1905: real time   11.2178
    FORCOR:  cpu time    0.9041: real time    0.9063
    FORHAR:  cpu time    0.3167: real time    0.3175
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48603  7906.10864  6710.26666    48.02166   -19.50776   404.83781
  Hartree 11250.64717 11643.46680 10144.23409    73.16670   -57.69116   725.37921
  E(xc)    -741.38154  -743.56427  -741.59157    -0.17257     0.22512    -2.04130
  Local  -21224.55574-21724.21620-18970.08909  -126.33596    83.92181 -1191.09404
  n-local  -353.29131  -347.00206  -352.75883     0.53044    -0.60354     6.06574
  augment   305.53622   311.35435   306.13156     0.45456    -0.61073     5.34930
  Kinetic  2880.91174  2936.26220  2886.18779     4.34986    -5.73249    51.55946
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80874    -0.75185    -0.78069     0.01470     0.00126     0.05620
  in kB      -0.15049    -0.13991    -0.14527     0.00274     0.00023     0.01046
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.348E-03 -.224E-04 -.384E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.208E+01 0.102E+01   -.540E-03 -.208E-02 -.324E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.544E-03 -.161E-02 -.923E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.886E-03 0.189E-04 0.857E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.110E-02 -.380E-03 -.103E-02
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.279E-03 0.130E-02 -.474E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.104E-02 0.300E-03 0.885E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.284E-03 -.262E-03 -.255E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.798E-03 -.543E-03 -.111E-02
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.771E-04 -.100E-03 -.546E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   0.305E-03 0.418E-03 -.222E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.289E-04 -.182E-03 -.230E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.141E-03 -.391E-03 -.463E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.286E-03 0.148E-03 0.862E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.179E-04 -.265E-03 -.294E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.308E-03 0.237E-04 0.265E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.630E-03 -.574E-03 -.478E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.627E-04 0.424E-03 -.157E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.407E-03 0.146E-03 0.213E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.142E-04 -.748E-04 -.669E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.975E+01 -.368E+02   -.168E-02 -.619E-04 0.886E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.717E-05 -.250E-04 -.593E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.400E-03 0.443E-03 -.283E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.268E-04 -.868E-04 -.109E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.457E-03 -.526E-03 0.664E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.235E-03 0.993E-04 0.555E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.227E-04 -.987E-04 -.646E-04
 -----------------------------------------------------------------------------------------------
   0.217E+00 -.142E+01 0.305E+00   0.455E-12 0.227E-12 -.114E-12   -.219E+00 0.143E+01 -.301E+00   0.204E-02 -.396E-02 -.371E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001591     -0.001896     -0.011567
      9.43321     11.41925      9.27415         0.001666     -0.004601     -0.012790
     11.17089     10.08594     11.20853         0.001702     -0.001152     -0.005901
     10.78527      8.42036      8.15802        -0.003338     -0.004760      0.000592
      8.01872      8.65475     10.88428        -0.001442     -0.005018     -0.002851
      9.86849      6.77369     10.15149        -0.004444      0.002250      0.001304
      8.07026      8.11469      8.19945         0.000260     -0.001707      0.003541
     10.86514     11.27777      7.96453         0.002533      0.003698      0.002249
      8.00020     11.50185     10.58751        -0.022012      0.007457      0.023444
      8.16183     11.64147      7.87079         0.003017     -0.002419      0.003357
      9.95015     13.20856      9.68152        -0.005717      0.000142     -0.003990
     12.55294      9.92499      9.84746        -0.000537     -0.000215      0.005076
      9.73974     10.27033     12.51300         0.005893      0.002776      0.006541
     12.06613     11.59334     11.95741        -0.000388     -0.002156      0.000059
     11.92096      8.63025     12.18368         0.001587      0.001376      0.003257
     11.54747      8.22380      7.30798         0.000924     -0.001585     -0.000748
      7.14898      8.59676     11.64736        -0.000918     -0.006830      0.002434
     10.13536      5.70649     10.51851        -0.000289     -0.003431     -0.006005
      7.27000      7.83882      7.40687        -0.006519      0.002343     -0.004499
     11.65402     11.33235      7.11781         0.001443      0.003839      0.000197
      7.09587     11.68680     11.28807         0.023076     -0.002250     -0.015995
      7.39607     11.81042      7.01634         0.001636      0.004854      0.001170
     10.24505     14.30657      9.91004        -0.002827      0.002660     -0.002888
     13.48117      9.83841      9.15970         0.002864     -0.002385      0.003103
      9.00598     10.38922     13.40169        -0.000906      0.003902      0.004741
     12.63335     12.48466     12.43570        -0.001157      0.002185      0.000163
     12.38988      7.76207     12.79289         0.005483      0.002921      0.006006
 -----------------------------------------------------------------------------------
    total drift:                                0.000019      0.000133      0.000533


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548882 eV

  energy  without entropy=     -215.53548882  energy(sigma->0) =     -215.53548882
 
 d Force = 0.5487355E-06[-0.234E-04, 0.245E-04]  d Energy = 0.1985682E-06 0.350E-06
 d Force =-0.4116815E-01[-0.412E-01,-0.411E-01]  d Ewald  =-0.4116812E-01-0.292E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2346: real time    1.2376


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  27/ 81
  Displacement:        2/  2
  Total:              54/162
    WAVPRE:  cpu time    0.3308: real time    0.3396
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2701: real time    0.2708
     LOOP+:  cpu time   48.5150: real time   48.6618


--------------------------------------- Iteration     56(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7688
    SETDIJ:  cpu time    0.4682: real time    0.4694
     EDDAV:  cpu time    3.6955: real time    3.7061
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8544
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8008: real time    5.8190

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2466913E-07  (-0.1073238E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705828 magnetization 

 Broyden mixing:
  rms(total) = 0.10384E-02    rms(broyden)= 0.10376E-02
  rms(prec ) = 0.10708E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92098491
  -Hartree energ DENC   =    -33038.40924687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39067771
  PAW double counting   =     16385.98722611   -16389.39280984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43070633
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548880 eV

  energy without entropy =     -215.53548880  energy(sigma->0) =     -215.53548880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7740
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7373: real time    0.7395
  RMM-DIIS:  cpu time    3.5970: real time    3.6069
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8479: real time    0.8503
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4590: real time    6.4803

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.9945215E-06  (-0.2072726E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706623 magnetization 

 Broyden mixing:
  rms(total) = 0.80196E-03    rms(broyden)= 0.80169E-03
  rms(prec ) = 0.82510E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1159
  1.1159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92098491
  -Hartree energ DENC   =    -33038.40149526
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39066264
  PAW double counting   =     16385.96974506   -16389.37569544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43807723
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548980 eV

  energy without entropy =     -215.53548980  energy(sigma->0) =     -215.53548980


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7697: real time    0.7756
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7369: real time    0.7391
  RMM-DIIS:  cpu time    3.4393: real time    3.4486
    ORTHCH:  cpu time    0.0183: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8476: real time    0.8497
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3017: real time    6.3227

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.2522429E-06  (-0.1581728E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705779 magnetization 

 Broyden mixing:
  rms(total) = 0.44898E-03    rms(broyden)= 0.44856E-03
  rms(prec ) = 0.46660E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5036
  0.7052  2.3020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92098491
  -Hartree energ DENC   =    -33038.40268436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39062659
  PAW double counting   =     16385.96774386   -16389.37329812
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43724794
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548954 eV

  energy without entropy =     -215.53548954  energy(sigma->0) =     -215.53548954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7666: real time    0.7720
    SETDIJ:  cpu time    0.4693: real time    0.4708
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    3.3164: real time    3.3257
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8483: real time    0.8507
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1796: real time    6.2000

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.1509543E-06  (-0.1003353E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706511 magnetization 

 Broyden mixing:
  rms(total) = 0.19479E-03    rms(broyden)= 0.19384E-03
  rms(prec ) = 0.21678E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2596
  2.3794  0.8070  0.5926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92098491
  -Hartree energ DENC   =    -33038.39455159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39059873
  PAW double counting   =     16385.94361519   -16389.34945745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44506470
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548939 eV

  energy without entropy =     -215.53548939  energy(sigma->0) =     -215.53548939


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     56(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7712
    SETDIJ:  cpu time    0.4689: real time    0.4704
    EDDIAG:  cpu time    0.7380: real time    0.7402
  RMM-DIIS:  cpu time    2.4650: real time    2.4717
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.4566: real time    4.4722

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.9084397E-07  (-0.1776386E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706511 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92098491
  -Hartree energ DENC   =    -33038.39538642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39059653
  PAW double counting   =     16385.94400470   -16389.34969332
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44438123
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548930 eV

  energy without entropy =     -215.53548930  energy(sigma->0) =     -215.53548930


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2725       3 -85.2755       4 -62.1599       5 -62.1581
       6 -62.2171       7 -62.2191       8 -62.1568       9 -62.1528      10 -62.2112
      11 -62.2150      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2177
      16 -82.9723      17 -82.9711      18 -82.9356      19 -82.9367      20 -82.9669
      21 -82.9671      22 -82.9270      23 -82.9328      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4739      2.00000
      3     -48.4714      2.00000
      4     -48.3146      2.00000
      5     -48.3119      2.00000
      6     -48.2558      2.00000
      7     -48.1899      2.00000
      8     -48.0605      2.00000
      9     -48.0515      2.00000
     10     -28.8825      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7615      2.00000
     16     -28.7436      2.00000
     17     -28.7390      2.00000
     18     -28.7362      2.00000
     19     -28.7301      2.00000
     20     -28.7260      2.00000
     21     -28.7225      2.00000
     22     -15.3671      2.00000
     23     -14.8580      2.00000
     24     -14.8549      2.00000
     25     -14.3890      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8727      2.00000
     33     -13.8698      2.00000
     34     -12.4631      2.00000
     35     -12.4459      2.00000
     36     -12.2827      2.00000
     37     -12.2810      2.00000
     38     -12.1524      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8192      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7445      2.00000
     50     -11.7103      2.00000
     51     -11.6773      2.00000
     52     -11.6762      2.00000
     53     -11.6498      2.00000
     54     -11.5887      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3532      2.00000
     58     -11.3352      2.00000
     59     -11.3172      2.00000
     60     -11.2412      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0363      2.00000
     65     -10.9306      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2206      2.00000
     71      -8.0978      2.00000
     72      -7.9813      2.00000
     73      -7.9707      2.00000
     74      -7.4814      2.00000
     75      -7.2172      2.00000
     76      -7.2079      2.00000
     77      -7.0224      2.00000
     78      -7.0193      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8171      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2447      0.00000
     87      -2.2091      0.00000
     88      -2.2069      0.00000
     89      -2.0756      0.00000
     90      -1.9625      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8605      0.00000
     94      -1.7966      0.00000
     95      -1.7363      0.00000
     96      -1.7293      0.00000
     97      -1.6573      0.00000
     98      -1.6545      0.00000
     99      -1.5718      0.00000
    100      -1.4662      0.00000
    101      -1.3165      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.141
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8503: real time    0.8527
    FORLOC:  cpu time    0.1453: real time    0.1457
    FORNL :  cpu time    3.5749: real time    3.5848
    STRESS:  cpu time   11.1764: real time   11.2078
    FORCOR:  cpu time    0.9035: real time    0.9061
    FORHAR:  cpu time    0.3175: real time    0.3186
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50238  7906.14576  6710.26163    48.02145   -19.46684   404.76002
  Hartree 11250.57799 11643.48815 10144.32102    73.18991   -57.68390   725.34800
  E(xc)    -741.38104  -743.56426  -741.59208    -0.17267     0.22516    -2.04114
  Local  -21224.48237-21724.27243-18970.19243  -126.36342    83.88062 -1191.00701
  n-local  -353.29624  -347.00145  -352.75455     0.53057    -0.60561     6.07831
  augment   305.53758   311.35430   306.13159     0.45469    -0.61077     5.34779
  Kinetic  2880.90045  2936.26007  2886.19480     4.35183    -5.73062    51.54480
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80256    -0.75116    -0.79134     0.01237     0.00803     0.03077
  in kB      -0.14934    -0.13978    -0.14725     0.00230     0.00149     0.00573
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.508E-04 0.211E-03 -.561E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.783E+00 -.208E+01 0.103E+01   0.710E-03 0.254E-03 -.467E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.597E-04 0.552E-03 0.166E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.223E-03 -.264E-05 -.155E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.206E-03 0.120E-03 0.285E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.509E-04 -.341E-03 0.108E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.571E-04 -.196E-03 -.286E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.191E-03 0.754E-04 0.386E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.322E-03 0.199E-03 0.842E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.139E-02 -.322E-03 0.121E-02
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   -.364E-05 -.443E-03 0.168E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.130E-03 0.602E-04 -.106E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.243E-03 0.178E-03 0.133E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.245E-04 0.192E-03 0.670E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.947E-04 -.120E-03 0.146E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.128E-03 0.235E-05 0.353E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.100E-03 0.226E-03 0.219E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.154E-05 -.723E-04 0.295E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.149E-03 -.398E-03 0.200E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.273E-03 0.169E-04 0.920E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.119E-02 -.103E-03 -.132E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.874E+01 0.445E+02   -.860E-04 0.505E-04 -.471E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.585E-04 -.208E-03 0.271E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.539E-05 0.640E-04 -.336E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.224E-03 0.228E-03 -.934E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.106E-03 0.353E-04 -.442E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.412E-06 -.969E-05 0.238E-04
 -----------------------------------------------------------------------------------------------
   0.189E+00 -.143E+01 0.311E+00   0.284E-12 0.227E-12 -.171E-12   -.191E+00 0.143E+01 -.314E+00   0.288E-02 0.248E-03 0.276E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001654     -0.001664     -0.011436
      9.43321     11.41925      9.27415         0.005693     -0.005471     -0.008344
     11.17089     10.08594     11.20853         0.001700     -0.001207     -0.005366
     10.78527      8.42036      8.15802        -0.003345     -0.004801      0.000501
      8.01872      8.65475     10.88428        -0.001251     -0.005128     -0.003022
      9.86849      6.77369     10.15149        -0.004323      0.002055      0.001465
      8.07026      8.11469      8.19945        -0.000077     -0.001629      0.003184
     10.86514     11.27777      7.96453         0.001874      0.003603      0.002936
      8.00020     11.50185     10.58801         0.001716      0.003205     -0.000851
      8.16233     11.64147      7.87079        -0.023545      0.002400     -0.020082
      9.95015     13.20856      9.68152        -0.006058      0.000441     -0.003599
     12.55294      9.92499      9.84746        -0.000590     -0.000117      0.005065
      9.73974     10.27033     12.51300         0.006308      0.002712      0.006282
     12.06613     11.59334     11.95741        -0.000430     -0.002134      0.000005
     11.92096      8.63025     12.18368         0.001622      0.001244      0.003181
     11.54747      8.22380      7.30798         0.000938     -0.001562     -0.000710
      7.14898      8.59676     11.64736        -0.001055     -0.006835      0.002576
     10.13536      5.70649     10.51851        -0.000322     -0.003416     -0.005997
      7.27000      7.83882      7.40687        -0.006373      0.002382     -0.004307
     11.65402     11.33235      7.11781         0.001242      0.003876      0.000475
      7.09587     11.68680     11.28807         0.001028      0.002251      0.003263
      7.39607     11.81042      7.01634         0.023468      0.000468      0.023315
     10.24505     14.30657      9.91004        -0.002745      0.002668     -0.003058
     13.48117      9.83841      9.15970         0.002938     -0.002409      0.003103
      9.00598     10.38922     13.40169        -0.001090      0.003885      0.005119
     12.63335     12.48466     12.43570        -0.001138      0.002216      0.000219
     12.38988      7.76207     12.79289         0.005468      0.002968      0.006081
 -----------------------------------------------------------------------------------
    total drift:                                0.000244     -0.000139     -0.000275


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548930 eV

  energy  without entropy=     -215.53548930  energy(sigma->0) =     -215.53548930
 
 d Force = 0.5163931E-06[-0.122E-04, 0.132E-04]  d Energy = 0.4851317E-06 0.313E-07
 d Force =-0.4845885E-01[-0.485E-01,-0.484E-01]  d Ewald  =-0.4845885E-01 0.891E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2367: real time    1.2401


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  28/ 81
  Displacement:        1/  2
  Total:              55/162
    WAVPRE:  cpu time    0.3273: real time    0.3396
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2685: real time    0.2692
     LOOP+:  cpu time   48.5265: real time   48.7108


--------------------------------------- Iteration     57(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7672: real time    0.7709
    SETDIJ:  cpu time    0.4683: real time    0.4694
     EDDAV:  cpu time    3.7034: real time    3.7125
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8498: real time    0.8518
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8087: real time    5.8247

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3187430E-05  (-0.2161390E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709344 magnetization 

 Broyden mixing:
  rms(total) = 0.16425E-02    rms(broyden)= 0.16416E-02
  rms(prec ) = 0.16912E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78291445
  -Hartree energ DENC   =    -33038.20946450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39168128
  PAW double counting   =     16385.94352001   -16389.34912832
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49339465
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548621 eV

  energy without entropy =     -215.53548621  energy(sigma->0) =     -215.53548621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7681: real time    0.7733
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7375: real time    0.7393
  RMM-DIIS:  cpu time    3.5599: real time    3.5685
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8508
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4214: real time    6.4404

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1254200E-05  (-0.3501518E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709214 magnetization 

 Broyden mixing:
  rms(total) = 0.12442E-02    rms(broyden)= 0.12440E-02
  rms(prec ) = 0.12735E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3880
  1.3880

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78291445
  -Hartree energ DENC   =    -33038.24156648
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39244918
  PAW double counting   =     16386.13676404   -16389.54120902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46322515
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548746 eV

  energy without entropy =     -215.53548746  energy(sigma->0) =     -215.53548746


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7681: real time    0.7729
    SETDIJ:  cpu time    0.4688: real time    0.4701
    EDDIAG:  cpu time    0.7371: real time    0.7392
  RMM-DIIS:  cpu time    3.6397: real time    3.6497
    ORTHCH:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8489: real time    0.8513
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.5027: real time    6.5235

 eigenvalue-minimisations  :   195
 total energy-change (2. order) : 0.6691589E-06  (-0.4490333E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710441 magnetization 

 Broyden mixing:
  rms(total) = 0.69586E-03    rms(broyden)= 0.69556E-03
  rms(prec ) = 0.72614E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5440
  0.7007  2.3874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78291445
  -Hartree energ DENC   =    -33038.25836111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39345999
  PAW double counting   =     16386.30977087   -16389.71460424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44705226
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548679 eV

  energy without entropy =     -215.53548679  energy(sigma->0) =     -215.53548679


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7615: real time    0.7668
    SETDIJ:  cpu time    0.4692: real time    0.4704
    EDDIAG:  cpu time    0.7377: real time    0.7399
  RMM-DIIS:  cpu time    3.2591: real time    3.2682
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8484: real time    0.8509
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.1160: real time    6.1364

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.3651548E-06  (-0.1847644E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708592 magnetization 

 Broyden mixing:
  rms(total) = 0.26684E-03    rms(broyden)= 0.26615E-03
  rms(prec ) = 0.29878E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2674
  2.3176  0.8918  0.5929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78291445
  -Hartree energ DENC   =    -33038.28369734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39393952
  PAW double counting   =     16386.50637524   -16389.91011973
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42328407
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548643 eV

  energy without entropy =     -215.53548643  energy(sigma->0) =     -215.53548643


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7632: real time    0.7685
    SETDIJ:  cpu time    0.4684: real time    0.4699
    EDDIAG:  cpu time    0.7373: real time    0.7391
  RMM-DIIS:  cpu time    2.7059: real time    2.7133
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8476: real time    0.8500
    MIXING:  cpu time    0.0221: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    5.5632: real time    5.5818

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.2087836E-06  (-0.3837552E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709355 magnetization 

 Broyden mixing:
  rms(total) = 0.12672E-03    rms(broyden)= 0.12526E-03
  rms(prec ) = 0.13622E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2390
  2.1554  1.5423  0.7427  0.5157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78291445
  -Hartree energ DENC   =    -33038.27825416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39374789
  PAW double counting   =     16386.51266505   -16389.91667178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42827318
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548622 eV

  energy without entropy =     -215.53548622  energy(sigma->0) =     -215.53548622


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     57(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7638: real time    0.7696
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7376: real time    0.7399
  RMM-DIIS:  cpu time    2.2971: real time    2.3031
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2860: real time    4.3013

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.5878246E-07  (-0.6716741E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709355 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78291445
  -Hartree energ DENC   =    -33038.27662273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39364750
  PAW double counting   =     16386.53001044   -16389.93409614
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42972519
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548616 eV

  energy without entropy =     -215.53548616  energy(sigma->0) =     -215.53548616


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2710       3 -85.2752       4 -62.1595       5 -62.1577
       6 -62.2168       7 -62.2188       8 -62.1554       9 -62.1525      10 -62.2124
      11 -62.2138      12 -62.1571      13 -62.1576      14 -62.2090      15 -62.2173
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9366      20 -82.9658
      21 -82.9669      22 -82.9337      23 -82.9316      24 -82.9729      25 -82.9671
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5951     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4705      2.00000
      4     -48.3142      2.00000
      5     -48.3106      2.00000
      6     -48.2550      2.00000
      7     -48.1891      2.00000
      8     -48.0601      2.00000
      9     -48.0502      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7722      2.00000
     13     -28.7693      2.00000
     14     -28.7641      2.00000
     15     -28.7610      2.00000
     16     -28.7441      2.00000
     17     -28.7405      2.00000
     18     -28.7356      2.00000
     19     -28.7326      2.00000
     20     -28.7298      2.00000
     21     -28.7255      2.00000
     22     -15.3665      2.00000
     23     -14.8573      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2635      2.00000
     28     -14.2602      2.00000
     29     -14.2084      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8693      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2824      2.00000
     37     -12.2805      2.00000
     38     -12.1521      2.00000
     39     -12.1492      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8204      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7591      2.00000
     49     -11.7449      2.00000
     50     -11.7101      2.00000
     51     -11.6782      2.00000
     52     -11.6757      2.00000
     53     -11.6504      2.00000
     54     -11.5897      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3546      2.00000
     58     -11.3359      2.00000
     59     -11.3189      2.00000
     60     -11.2418      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9809      2.00000
     73      -7.9698      2.00000
     74      -7.4807      2.00000
     75      -7.2168      2.00000
     76      -7.2068      2.00000
     77      -7.0215      2.00000
     78      -7.0185      2.00000
     79      -6.1556      2.00000
     80      -6.1451      2.00000
     81      -6.1164      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2440      0.00000
     87      -2.2086      0.00000
     88      -2.2066      0.00000
     89      -2.0751      0.00000
     90      -1.9614      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8594      0.00000
     94      -1.7961      0.00000
     95      -1.7359      0.00000
     96      -1.7282      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3161      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.520
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.531   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8476: real time    0.8496
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5796: real time    3.5884
    STRESS:  cpu time   11.1684: real time   11.1956
    FORCOR:  cpu time    0.9043: real time    0.9065
    FORHAR:  cpu time    0.3170: real time    0.3178
    MIXING:  cpu time    0.0221: real time    0.0222
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.52371  7906.03767  6710.21034    47.96010   -19.46275   404.84661
  Hartree 11250.65779 11643.44367 10144.19789    73.15947   -57.64282   725.36789
  E(xc)    -741.38492  -743.56758  -741.59499    -0.17266     0.22504    -2.04120
  Local  -21224.57525-21724.11852-18969.97309  -126.27603    83.82721 -1191.08959
  n-local  -353.31322  -347.00896  -352.77901     0.53296    -0.60272     6.06475
  augment   305.53828   311.35483   306.13349     0.45417    -0.61134     5.35020
  Kinetic  2880.93462  2936.27091  2886.21097     4.34844    -5.73273    51.56022
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78030    -0.74928    -0.75571     0.00645    -0.00012     0.05887
  in kB      -0.14520    -0.13943    -0.14063     0.00120    -0.00002     0.01095
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.739E-03 -.408E-03 -.584E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.774E+00 -.209E+01 0.102E+01   -.114E-02 0.105E-02 -.697E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.512E-03 0.192E-03 0.631E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.683E-04 -.103E-04 -.284E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.362E-03 0.813E-04 0.875E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.248E-04 -.261E-03 0.622E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.403E-03 0.138E-03 -.362E-03
   -.786E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.209E-03 0.111E-03 -.271E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.414E-03 0.164E-03 -.191E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.580E-03 0.226E-03 -.319E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.268E-03 0.194E-03 -.163E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.284E-03 -.162E-04 -.174E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.259E-03 0.857E-04 0.266E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.189E-03 0.265E-03 0.201E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.205E-03 -.270E-03 0.261E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.420E-04 -.159E-04 -.171E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.257E-03 0.116E-03 -.464E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.972E-05 -.135E-03 0.319E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.345E-03 0.441E-03 -.307E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.354E-03 0.604E-04 -.154E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.323E-03 0.141E-03 -.405E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.876E+01 0.446E+02   -.230E-03 0.870E-04 0.220E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.327E-03 0.220E-04 -.185E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.173E-03 -.366E-04 -.223E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.139E-03 0.730E-04 0.124E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.104E-03 0.631E-04 0.144E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.116E-03 -.895E-04 0.139E-03
 -----------------------------------------------------------------------------------------------
   0.203E+00 -.142E+01 0.268E+00   0.284E-12 0.227E-12 -.284E-12   -.198E+00 0.141E+01 -.265E+00   -.470E-02 0.227E-02 -.217E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001915     -0.002323     -0.011618
      9.43321     11.41925      9.27415        -0.001500     -0.004331     -0.011084
     11.17089     10.08594     11.20853         0.001628     -0.001019     -0.006015
     10.78527      8.42036      8.15802        -0.003508     -0.004487      0.000685
      8.01872      8.65475     10.88428        -0.000924     -0.004886     -0.003306
      9.86849      6.77369     10.15149        -0.004297      0.002197      0.001456
      8.07026      8.11469      8.19945         0.000525     -0.001369      0.003768
     10.86514     11.27777      7.96453        -0.000675      0.004290      0.003419
      8.00020     11.50185     10.58801         0.002769      0.003325     -0.000449
      8.16133     11.64147      7.87079         0.029424     -0.007186      0.029575
      9.95015     13.20856      9.68152        -0.006873     -0.001489     -0.005173
     12.55294      9.92499      9.84746        -0.000618     -0.000191      0.004985
      9.73974     10.27033     12.51300         0.006315      0.002609      0.006194
     12.06613     11.59334     11.95741        -0.000427     -0.002217     -0.000004
     11.92096      8.63025     12.18368         0.001477      0.001458      0.003261
     11.54747      8.22380      7.30798         0.001055     -0.001666     -0.000881
      7.14898      8.59676     11.64736        -0.001357     -0.006903      0.002799
     10.13536      5.70649     10.51851        -0.000320     -0.003615     -0.005975
      7.27000      7.83882      7.40687        -0.006762      0.002196     -0.004695
     11.65402     11.33235      7.11781         0.002258      0.003793     -0.000158
      7.09587     11.68680     11.28807         0.000590      0.002287      0.003367
      7.39607     11.81042      7.01634        -0.020650      0.009376     -0.022236
     10.24505     14.30657      9.91004        -0.002325      0.003523     -0.002480
     13.48117      9.83841      9.15970         0.002873     -0.002372      0.003111
      9.00598     10.38922     13.40169        -0.001144      0.003917      0.005176
     12.63335     12.48466     12.43570        -0.001149      0.002255      0.000208
     12.38988      7.76207     12.79289         0.005532      0.002828      0.006069
 -----------------------------------------------------------------------------------
    total drift:                                0.000619     -0.000046      0.000231


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548616 eV

  energy  without entropy=     -215.53548616  energy(sigma->0) =     -215.53548616
 
 d Force =-0.2939528E-05[-0.294E-04, 0.235E-04]  d Energy =-0.3144265E-05 0.205E-06
 d Force = 0.1380706E+00[ 0.138E+00, 0.138E+00]  d Ewald  = 0.1380705E+00 0.135E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2345: real time    1.2375


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  28/ 81
  Displacement:        2/  2
  Total:              56/162
    WAVPRE:  cpu time    0.3269: real time    0.3403
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2698: real time    0.2708
     LOOP+:  cpu time   54.0191: real time   54.1929


--------------------------------------- Iteration     58(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7695
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    3.6897: real time    3.6987
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    5.7967: real time    5.8120

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.5316528E-05  (-0.1001809E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707936 magnetization 

 Broyden mixing:
  rms(total) = 0.85562E-03    rms(broyden)= 0.85490E-03
  rms(prec ) = 0.88217E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78850841
  -Hartree energ DENC   =    -33038.30273257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39324472
  PAW double counting   =     16386.54576032   -16389.94971968
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40893825
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549153 eV

  energy without entropy =     -215.53549153  energy(sigma->0) =     -215.53549153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7720
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7397: real time    0.7415
  RMM-DIIS:  cpu time    3.5252: real time    3.5338
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8524: real time    0.8545
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3909: real time    6.4099

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.5323600E-06  (-0.1158664E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708382 magnetization 

 Broyden mixing:
  rms(total) = 0.58769E-03    rms(broyden)= 0.58734E-03
  rms(prec ) = 0.60520E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3367
  1.3367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78850841
  -Hartree energ DENC   =    -33038.29010832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39295062
  PAW double counting   =     16386.49249317   -16389.89711323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42060822
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549207 eV

  energy without entropy =     -215.53549207  energy(sigma->0) =     -215.53549207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7715
    SETDIJ:  cpu time    0.4691: real time    0.4703
    EDDIAG:  cpu time    0.7393: real time    0.7415
  RMM-DIIS:  cpu time    3.2613: real time    3.2704
    ORTHCH:  cpu time    0.0182: real time    0.0183
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.1265: real time    6.1467

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.2697234E-06  (-0.1621126E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707527 magnetization 

 Broyden mixing:
  rms(total) = 0.41713E-03    rms(broyden)= 0.41668E-03
  rms(prec ) = 0.43959E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4316
  2.3186  0.5446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78850841
  -Hartree energ DENC   =    -33038.28745945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39259089
  PAW double counting   =     16386.43518358   -16389.83954664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42315464
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549234 eV

  energy without entropy =     -215.53549234  energy(sigma->0) =     -215.53549234


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     58(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7690: real time    0.7744
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7398: real time    0.7419
  RMM-DIIS:  cpu time    2.7809: real time    2.7889
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.7772: real time    4.7940

 eigenvalue-minimisations  :   149
 total energy-change (2. order) :-0.9273572E-07  (-0.4886519E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707527 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.78850841
  -Hartree energ DENC   =    -33038.27903529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39234712
  PAW double counting   =     16386.35672729   -16389.76149872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43092675
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549243 eV

  energy without entropy =     -215.53549243  energy(sigma->0) =     -215.53549243


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2720       3 -85.2751       4 -62.1595       5 -62.1577
       6 -62.2167       7 -62.2188       8 -62.1560       9 -62.1527      10 -62.2123
      11 -62.2148      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2173
      16 -82.9719      17 -82.9707      18 -82.9352      19 -82.9365      20 -82.9663
      21 -82.9670      22 -82.9317      23 -82.9325      24 -82.9729      25 -82.9671
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4710      2.00000
      4     -48.3140      2.00000
      5     -48.3112      2.00000
      6     -48.2552      2.00000
      7     -48.1894      2.00000
      8     -48.0600      2.00000
      9     -48.0511      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7722      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7436      2.00000
     17     -28.7396      2.00000
     18     -28.7360      2.00000
     19     -28.7299      2.00000
     20     -28.7295      2.00000
     21     -28.7257      2.00000
     22     -15.3667      2.00000
     23     -14.8577      2.00000
     24     -14.8545      2.00000
     25     -14.3887      2.00000
     26     -14.2674      2.00000
     27     -14.2636      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9394      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8200      2.00000
     46     -11.7693      2.00000
     47     -11.7670      2.00000
     48     -11.7590      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5894      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3541      2.00000
     58     -11.3356      2.00000
     59     -11.3184      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2074      2.00000
     77      -7.0221      2.00000
     78      -7.0189      2.00000
     79      -6.1555      2.00000
     80      -6.1449      2.00000
     81      -6.1166      2.00000
     82      -3.3999      0.00000
     83      -2.8165      0.00000
     84      -2.8108      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2068      0.00000
     89      -2.0752      0.00000
     90      -1.9619      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8604      0.00000
     94      -1.7961      0.00000
     95      -1.7359      0.00000
     96      -1.7288      0.00000
     97      -1.6569      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4658      0.00000
    101      -1.3167      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8499: real time    0.8524
    FORLOC:  cpu time    0.1440: real time    0.1443
    FORNL :  cpu time    3.5756: real time    3.5854
    STRESS:  cpu time   11.1781: real time   11.2092
    FORCOR:  cpu time    0.9038: real time    0.9064
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0212: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48034  7906.09248  6710.20448    47.97582   -19.47800   404.80127
  Hartree 11250.58025 11643.47872 10144.21724    73.14087   -57.69709   725.34294
  E(xc)    -741.38315  -743.56622  -741.59369    -0.17250     0.22529    -2.04113
  Local  -21224.45556-21724.21319-18970.00439  -126.26653    83.90561 -1191.02528
  n-local  -353.30654  -347.00502  -352.76898     0.53050    -0.60554     6.07011
  augment   305.53803   311.35429   306.13248     0.45504    -0.61038     5.34880
  Kinetic  2880.92002  2936.27053  2886.20511     4.34666    -5.73572    51.55109
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78791    -0.74972    -0.76906     0.00985     0.00418     0.04782
  in kB      -0.14662    -0.13951    -0.14311     0.00183     0.00078     0.00890
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.827E-03 -.339E-03 0.758E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.467E-03 0.246E-04 -.168E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.168E-03 -.742E-03 0.184E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.139E-03 0.142E-04 0.416E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.435E-03 -.449E-04 -.135E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.618E-05 0.551E-03 -.626E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.498E-03 -.681E-04 0.490E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.510E-03 -.403E-04 -.230E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.246E-03 0.248E-04 0.531E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.250E+01 -.121E+02   0.133E-02 0.263E-03 0.876E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   0.232E-03 0.786E-03 0.148E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.303E-03 -.315E-04 0.267E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.311E-03 -.115E-03 -.269E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.236E-03 -.345E-03 -.212E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.249E-03 0.324E-03 -.317E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.256E-04 0.781E-04 0.285E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.281E-03 0.248E-04 -.501E-05
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.682E-05 0.384E-03 -.311E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.248E-03 -.296E-03 0.254E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.338E-03 0.525E-04 -.553E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.649E-04 0.627E-04 0.288E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.872E+01 0.446E+02   0.286E-03 0.712E-03 -.304E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.203E-03 0.741E-03 0.137E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.267E-03 0.221E-04 0.147E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.196E-03 -.428E-04 -.241E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.208E-03 -.172E-03 -.197E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.137E-03 0.166E-03 -.177E-03
 -----------------------------------------------------------------------------------------------
   0.187E+00 -.145E+01 0.283E+00   0.398E-12 0.455E-12 -.171E-12   -.191E+00 0.145E+01 -.285E+00   0.459E-02 0.199E-02 0.238E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001973     -0.001973     -0.011728
      9.43321     11.41925      9.27415         0.001362     -0.002029     -0.010430
     11.17089     10.08594     11.20853         0.001596     -0.000969     -0.005817
     10.78527      8.42036      8.15802        -0.003560     -0.004622      0.000625
      8.01872      8.65475     10.88428        -0.001017     -0.005008     -0.003331
      9.86849      6.77369     10.15149        -0.004261      0.002207      0.001488
      8.07026      8.11469      8.19945         0.000447     -0.001357      0.003673
     10.86514     11.27777      7.96453         0.000556      0.003365      0.003083
      8.00020     11.50185     10.58801         0.002105      0.002696     -0.000518
      8.16183     11.64197      7.87079         0.007699     -0.007097      0.010008
      9.95015     13.20856      9.68152        -0.005768     -0.000224     -0.003724
     12.55294      9.92499      9.84746        -0.000566     -0.000185      0.005156
      9.73974     10.27033     12.51300         0.006467      0.002619      0.006248
     12.06613     11.59334     11.95741        -0.000523     -0.002265     -0.000107
     11.92096      8.63025     12.18368         0.001539      0.001372      0.003201
     11.54747      8.22380      7.30798         0.001061     -0.001644     -0.000825
      7.14898      8.59676     11.64736        -0.001257     -0.006869      0.002762
     10.13536      5.70649     10.51851        -0.000299     -0.003617     -0.005969
      7.27000      7.83882      7.40687        -0.006674      0.002283     -0.004623
     11.65402     11.33235      7.11781         0.001819      0.003920      0.000151
      7.09587     11.68680     11.28807         0.000772      0.002380      0.003339
      7.39607     11.81042      7.01634        -0.003030      0.007614     -0.004373
     10.24505     14.30657      9.91004        -0.002747      0.002704     -0.002953
     13.48117      9.83841      9.15970         0.002920     -0.002388      0.003094
      9.00598     10.38922     13.40169        -0.001161      0.003922      0.005173
     12.63335     12.48466     12.43570        -0.001042      0.002313      0.000298
     12.38988      7.76207     12.79289         0.005535      0.002854      0.006098
 -----------------------------------------------------------------------------------
    total drift:                                0.000045     -0.000178      0.000012


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549243 eV

  energy  without entropy=     -215.53549243  energy(sigma->0) =     -215.53549243
 
 d Force = 0.5709818E-05[ 0.301E-06, 0.111E-04]  d Energy = 0.6270129E-05-0.560E-06
 d Force =-0.5594086E-02[-0.554E-02,-0.565E-02]  d Ewald  =-0.5593961E-02-0.125E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2397: real time    1.2434


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  29/ 81
  Displacement:        1/  2
  Total:              57/162
    WAVPRE:  cpu time    0.3384: real time    0.3408
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   42.4359: real time   42.5669


--------------------------------------- Iteration     59(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7724: real time    0.7758
    SETDIJ:  cpu time    0.4680: real time    0.4692
     EDDAV:  cpu time    3.6957: real time    3.7047
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8060: real time    5.8217

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1327888E-05  (-0.1948521E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707550 magnetization 

 Broyden mixing:
  rms(total) = 0.91421E-03    rms(broyden)= 0.91335E-03
  rms(prec ) = 0.94260E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91528384
  -Hartree energ DENC   =    -33038.41760384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214876
  PAW double counting   =     16386.34029022   -16389.74515149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41884667
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549366 eV

  energy without entropy =     -215.53549366  energy(sigma->0) =     -215.53549366


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7767: real time    0.7807
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7355: real time    0.7373
  RMM-DIIS:  cpu time    3.5128: real time    3.5214
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8517
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3819: real time    6.3996

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.9662654E-06  (-0.1735085E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707639 magnetization 

 Broyden mixing:
  rms(total) = 0.62059E-03    rms(broyden)= 0.62026E-03
  rms(prec ) = 0.63750E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5739
  1.5739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91528384
  -Hartree energ DENC   =    -33038.41036836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39204005
  PAW double counting   =     16386.29245722   -16389.69737912
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42591377
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549463 eV

  energy without entropy =     -215.53549463  energy(sigma->0) =     -215.53549463


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7751: real time    0.7792
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7380: real time    0.7398
  RMM-DIIS:  cpu time    3.3518: real time    3.3600
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8527
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.2228: real time    6.2402

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.2221750E-06  (-0.1575156E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707172 magnetization 

 Broyden mixing:
  rms(total) = 0.34345E-03    rms(broyden)= 0.34291E-03
  rms(prec ) = 0.37054E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4325
  2.2553  0.6097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91528384
  -Hartree energ DENC   =    -33038.40602755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39188075
  PAW double counting   =     16386.23727383   -16389.64196098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43033025
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549485 eV

  energy without entropy =     -215.53549485  energy(sigma->0) =     -215.53549485


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7691: real time    0.7743
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7357: real time    0.7376
  RMM-DIIS:  cpu time    2.7331: real time    2.7402
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8488: real time    0.8512
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.5951: real time    5.6132

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.1263543E-06  (-0.5517383E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707696 magnetization 

 Broyden mixing:
  rms(total) = 0.10527E-03    rms(broyden)= 0.10352E-03
  rms(prec ) = 0.11639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3029
  2.3794  1.0081  0.5211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91528384
  -Hartree energ DENC   =    -33038.40018471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39182912
  PAW double counting   =     16386.19834502   -16389.60321209
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43594143
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549473 eV

  energy without entropy =     -215.53549473  energy(sigma->0) =     -215.53549473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     59(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7724
    SETDIJ:  cpu time    0.4690: real time    0.4705
    EDDIAG:  cpu time    0.7351: real time    0.7369
  RMM-DIIS:  cpu time    2.4000: real time    2.4066
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3895: real time    4.4052

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.1651279E-07  (-0.6035362E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707696 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91528384
  -Hartree energ DENC   =    -33038.40036012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39185822
  PAW double counting   =     16386.19343195   -16389.59823819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43585592
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549471 eV

  energy without entropy =     -215.53549471  energy(sigma->0) =     -215.53549471


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2717       3 -85.2754       4 -62.1599       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1561       9 -62.1528      10 -62.2114
      11 -62.2141      12 -62.1572      13 -62.1577      14 -62.2093      15 -62.2176
      16 -82.9722      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9664
      21 -82.9671      22 -82.9293      23 -82.9319      24 -82.9731      25 -82.9672
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3145      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1895      2.00000
      8     -48.0604      2.00000
      9     -48.0508      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7725      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7437      2.00000
     17     -28.7394      2.00000
     18     -28.7357      2.00000
     19     -28.7301      2.00000
     20     -28.7268      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8195      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3537      2.00000
     58     -11.3354      2.00000
     59     -11.3177      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2073      2.00000
     77      -7.0218      2.00000
     78      -7.0188      2.00000
     79      -6.1559      2.00000
     80      -6.1458      2.00000
     81      -6.1165      2.00000
     82      -3.4007      0.00000
     83      -2.8173      0.00000
     84      -2.8110      0.00000
     85      -2.5879      0.00000
     86      -2.2445      0.00000
     87      -2.2089      0.00000
     88      -2.2067      0.00000
     89      -2.0754      0.00000
     90      -1.9620      0.00000
     91      -1.9575      0.00000
     92      -1.8710      0.00000
     93      -1.8595      0.00000
     94      -1.7965      0.00000
     95      -1.7362      0.00000
     96      -1.7287      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4663      0.00000
    101      -1.3159      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8492: real time    0.8516
    FORLOC:  cpu time    0.1441: real time    0.1445
    FORNL :  cpu time    3.5755: real time    3.5853
    STRESS:  cpu time   11.1563: real time   11.1876
    FORCOR:  cpu time    0.9037: real time    0.9063
    FORHAR:  cpu time    0.3177: real time    0.3184
    MIXING:  cpu time    0.0220: real time    0.0220
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54577  7906.09111  6710.26720    48.00579   -19.45150   404.80536
  Hartree 11250.65120 11643.44470 10144.29566    73.20284   -57.63296   725.37498
  E(xc)    -741.38273  -743.56552  -741.59330    -0.17283     0.22492    -2.04122
  Local  -21224.59931-21724.17063-18970.15608  -126.36685    83.80554 -1191.07324
  n-local  -353.30280  -347.00541  -352.76463     0.53301    -0.60273     6.07281
  augment   305.53732   311.35430   306.13202     0.45390    -0.61161     5.34907
  Kinetic  2880.91647  2936.26208  2886.20220     4.35407    -5.72733    51.55404
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79538    -0.75068    -0.77823     0.00993     0.00433     0.04180
  in kB      -0.14801    -0.13969    -0.14482     0.00185     0.00081     0.00778
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.302E-03 -.515E-03 0.333E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   0.195E-03 -.146E-02 0.234E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.106E-03 -.553E-03 0.149E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.100E-04 -.132E-03 0.103E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.103E-03 -.145E-03 0.366E-05
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.147E-04 0.899E-04 -.249E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.116E-03 -.110E-03 0.118E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.265E-03 -.241E-03 0.203E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.744E-05 -.230E-03 0.283E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.252E+01 -.121E+02   0.989E-04 -.762E-03 0.929E-04
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.211E-03 0.625E-04 0.203E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.534E-04 -.977E-04 0.118E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.119E-03 -.125E-03 -.291E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.259E-04 -.210E-03 -.760E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.937E-04 0.801E-04 -.110E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.998E-05 -.115E-03 0.916E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.901E-04 -.133E-03 0.274E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.742E-05 0.654E-04 -.147E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.127E-03 -.182E-03 0.133E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.280E-03 -.265E-03 0.608E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.533E-04 -.260E-03 0.318E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.878E+01 0.446E+02   -.304E-03 -.784E-03 -.375E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.178E-03 -.180E-03 0.188E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.632E-04 -.960E-04 0.702E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.748E-04 -.123E-03 -.308E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.146E-04 -.141E-03 0.257E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.785E-04 0.295E-04 -.878E-04
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.139E+01 0.294E+00   0.284E-12 0.398E-12 -.227E-12   -.200E+00 0.140E+01 -.296E+00   0.170E-02 -.654E-02 0.189E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001626     -0.002007     -0.011371
      9.43321     11.41925      9.27415         0.002479     -0.007583     -0.009192
     11.17089     10.08594     11.20853         0.001778     -0.001249     -0.005548
     10.78527      8.42036      8.15802        -0.003234     -0.004735      0.000559
      8.01872      8.65475     10.88428        -0.001113     -0.005057     -0.002990
      9.86849      6.77369     10.15149        -0.004385      0.002096      0.001376
      8.07026      8.11469      8.19945         0.000164     -0.001686      0.003420
     10.86514     11.27777      7.96453         0.000797      0.004458      0.003231
      8.00020     11.50185     10.58801         0.002259      0.003804     -0.000558
      8.16183     11.64097      7.87079        -0.001877      0.002204     -0.000607
      9.95015     13.20856      9.68152        -0.006978     -0.000577     -0.004931
     12.55294      9.92499      9.84746        -0.000576     -0.000184      0.004921
      9.73974     10.27033     12.51300         0.006223      0.002647      0.006239
     12.06613     11.59334     11.95741        -0.000318     -0.002205      0.000111
     11.92096      8.63025     12.18368         0.001552      0.001453      0.003191
     11.54747      8.22380      7.30798         0.000916     -0.001606     -0.000724
      7.14898      8.59676     11.64736        -0.001152     -0.006863      0.002619
     10.13536      5.70649     10.51851        -0.000312     -0.003399     -0.005996
      7.27000      7.83882      7.40687        -0.006503      0.002315     -0.004444
     11.65402     11.33235      7.11781         0.001625      0.003730      0.000207
      7.09587     11.68680     11.28807         0.000855      0.002157      0.003228
      7.39607     11.81042      7.01634         0.005707      0.002338      0.005372
     10.24505     14.30657      9.91004        -0.002361      0.003390     -0.002611
     13.48117      9.83841      9.15970         0.002900     -0.002410      0.003165
      9.00598     10.38922     13.40169        -0.001085      0.003887      0.005153
     12.63335     12.48466     12.43570        -0.001214      0.002155      0.000141
     12.38988      7.76207     12.79289         0.005478      0.002924      0.006039
 -----------------------------------------------------------------------------------
    total drift:                                0.000087      0.000487     -0.000139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549471 eV

  energy  without entropy=     -215.53549471  energy(sigma->0) =     -215.53549471
 
 d Force = 0.2446320E-05[-0.220E-05, 0.710E-05]  d Energy = 0.2280725E-05 0.166E-06
 d Force =-0.1267755E+00[-0.127E+00,-0.127E+00]  d Ewald  =-0.1267754E+00-0.160E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2371: real time    1.2404


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  29/ 81
  Displacement:        2/  2
  Total:              58/162
    WAVPRE:  cpu time    0.3164: real time    0.3557
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2701: real time    0.2707
     LOOP+:  cpu time   47.6929: real time   47.8735


--------------------------------------- Iteration     60(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7645: real time    0.7782
    SETDIJ:  cpu time    0.4693: real time    0.4705
     EDDAV:  cpu time    3.7140: real time    3.7243
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8541
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.8198: real time    5.8475

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.6086153E-05  (-0.1012917E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705946 magnetization 

 Broyden mixing:
  rms(total) = 0.90564E-03    rms(broyden)= 0.90486E-03
  rms(prec ) = 0.93456E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93285357
  -Hartree energ DENC   =    -33038.43794401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39137914
  PAW double counting   =     16386.19132593   -16389.59613993
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41534886
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548864 eV

  energy without entropy =     -215.53548864  energy(sigma->0) =     -215.53548864


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7720
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7334: real time    0.7356
  RMM-DIIS:  cpu time    3.5051: real time    3.5148
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8525
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3635: real time    6.3845

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.9622818E-07  (-0.1249162E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706182 magnetization 

 Broyden mixing:
  rms(total) = 0.63967E-03    rms(broyden)= 0.63934E-03
  rms(prec ) = 0.65853E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4081
  1.4081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93285357
  -Hartree energ DENC   =    -33038.42265327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39101545
  PAW double counting   =     16386.11785991   -16389.52330322
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42964669
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548874 eV

  energy without entropy =     -215.53548874  energy(sigma->0) =     -215.53548874


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7646: real time    0.7701
    SETDIJ:  cpu time    0.4686: real time    0.4702
    EDDIAG:  cpu time    0.7345: real time    0.7363
  RMM-DIIS:  cpu time    3.2874: real time    3.2962
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.1457: real time    6.1656

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.4868343E-07  (-0.1843896E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705482 magnetization 

 Broyden mixing:
  rms(total) = 0.43015E-03    rms(broyden)= 0.42971E-03
  rms(prec ) = 0.45520E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4665
  2.3674  0.5655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93285357
  -Hartree energ DENC   =    -33038.41545179
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39055283
  PAW double counting   =     16386.03909144   -16389.44435107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43656918
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548869 eV

  energy without entropy =     -215.53548869  energy(sigma->0) =     -215.53548869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7704
    SETDIJ:  cpu time    0.4687: real time    0.4702
    EDDIAG:  cpu time    0.7338: real time    0.7356
  RMM-DIIS:  cpu time    2.8133: real time    2.8214
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8527
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.6709: real time    5.6903

 eigenvalue-minimisations  :   151
 total energy-change (2. order) : 0.2311281E-06  (-0.5980058E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706112 magnetization 

 Broyden mixing:
  rms(total) = 0.12198E-03    rms(broyden)= 0.12047E-03
  rms(prec ) = 0.13393E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2579
  2.3183  0.9177  0.5377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93285357
  -Hartree energ DENC   =    -33038.40389269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39027760
  PAW double counting   =     16385.94739342   -16389.35308799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44741789
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548846 eV

  energy without entropy =     -215.53548846  energy(sigma->0) =     -215.53548846


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     60(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7702
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7345: real time    0.7363
  RMM-DIIS:  cpu time    2.3298: real time    2.3355
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3171: real time    4.3303

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.7879862E-08  (-0.8557782E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706112 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93285357
  -Hartree energ DENC   =    -33038.40413053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39037795
  PAW double counting   =     16385.93377313   -16389.33952603
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44722206
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548845 eV

  energy without entropy =     -215.53548845  energy(sigma->0) =     -215.53548845


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2726       3 -85.2756       4 -62.1600       5 -62.1582
       6 -62.2172       7 -62.2191       8 -62.1563       9 -62.1535      10 -62.2111
      11 -62.2151      12 -62.1574      13 -62.1579      14 -62.2093      15 -62.2177
      16 -82.9723      17 -82.9711      18 -82.9357      19 -82.9368      20 -82.9665
      21 -82.9676      22 -82.9265      23 -82.9328      24 -82.9732      25 -82.9674
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4739      2.00000
      3     -48.4715      2.00000
      4     -48.3146      2.00000
      5     -48.3120      2.00000
      6     -48.2559      2.00000
      7     -48.1900      2.00000
      8     -48.0605      2.00000
      9     -48.0516      2.00000
     10     -28.8825      2.00000
     11     -28.8771      2.00000
     12     -28.7726      2.00000
     13     -28.7693      2.00000
     14     -28.7645      2.00000
     15     -28.7616      2.00000
     16     -28.7437      2.00000
     17     -28.7390      2.00000
     18     -28.7362      2.00000
     19     -28.7301      2.00000
     20     -28.7260      2.00000
     21     -28.7217      2.00000
     22     -15.3671      2.00000
     23     -14.8581      2.00000
     24     -14.8549      2.00000
     25     -14.3890      2.00000
     26     -14.2678      2.00000
     27     -14.2640      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8727      2.00000
     33     -13.8698      2.00000
     34     -12.4632      2.00000
     35     -12.4459      2.00000
     36     -12.2827      2.00000
     37     -12.2811      2.00000
     38     -12.1524      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8191      2.00000
     46     -11.7691      2.00000
     47     -11.7668      2.00000
     48     -11.7593      2.00000
     49     -11.7444      2.00000
     50     -11.7104      2.00000
     51     -11.6773      2.00000
     52     -11.6763      2.00000
     53     -11.6498      2.00000
     54     -11.5887      2.00000
     55     -11.5788      2.00000
     56     -11.3571      2.00000
     57     -11.3531      2.00000
     58     -11.3351      2.00000
     59     -11.3170      2.00000
     60     -11.2412      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0363      2.00000
     65     -10.9307      2.00000
     66     -10.9261      2.00000
     67     -10.6710      2.00000
     68      -9.9771      2.00000
     69      -9.9673      2.00000
     70      -8.2206      2.00000
     71      -8.0978      2.00000
     72      -7.9813      2.00000
     73      -7.9708      2.00000
     74      -7.4815      2.00000
     75      -7.2173      2.00000
     76      -7.2079      2.00000
     77      -7.0225      2.00000
     78      -7.0193      2.00000
     79      -6.1560      2.00000
     80      -6.1457      2.00000
     81      -6.1169      2.00000
     82      -3.4006      0.00000
     83      -2.8172      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2448      0.00000
     87      -2.2092      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9626      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8604      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7293      0.00000
     97      -1.6574      0.00000
     98      -1.6546      0.00000
     99      -1.5719      0.00000
    100      -1.4662      0.00000
    101      -1.3165      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.554   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.141
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8502: real time    0.8523
    FORLOC:  cpu time    0.1438: real time    0.1445
    FORNL :  cpu time    3.5739: real time    3.5837
    STRESS:  cpu time   11.1646: real time   11.1958
    FORCOR:  cpu time    0.9034: real time    0.9060
    FORHAR:  cpu time    0.3182: real time    0.3190
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.55080  7906.15936  6710.21148    47.98871   -19.43275   404.75996
  Hartree 11250.68000 11643.49843 10144.22445    73.15357   -57.65224   725.35682
  E(xc)    -741.38125  -743.56401  -741.59137    -0.17261     0.22511    -2.04119
  Local  -21224.64802-21724.29535-18970.03180  -126.29215    83.81406 -1191.01908
  n-local  -353.29309  -347.00119  -352.75563     0.53044    -0.60556     6.07939
  augment   305.53754   311.35463   306.13216     0.45462    -0.61070     5.34772
  Kinetic  2880.90948  2936.25968  2886.18355     4.35096    -5.73016    51.54552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80583    -0.74976    -0.78847     0.01352     0.00775     0.02914
  in kB      -0.14995    -0.13952    -0.14672     0.00252     0.00144     0.00542
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.222E-03 -.403E-03 -.558E-05
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.781E+00 -.208E+01 0.103E+01   -.124E-03 0.618E-03 0.458E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.397E-03 0.294E-03 0.511E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.233E-03 -.940E-04 -.104E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.186E-03 -.180E-04 0.241E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.535E-04 -.291E-03 0.971E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.401E-04 -.247E-03 0.568E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.163E-03 0.454E-04 0.204E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.101E-03 0.621E-04 0.186E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.504E-03 0.484E-04 0.987E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.696E-04 -.851E-04 0.169E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.299E-03 0.288E-05 -.185E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.244E-03 0.896E-04 0.272E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.154E-03 0.323E-03 0.143E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.166E-03 -.244E-03 0.217E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.182E-03 -.762E-04 0.580E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.205E-04 0.274E-04 0.136E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.825E-05 -.401E-04 0.222E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.121E-03 -.428E-03 0.272E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.323E-03 -.123E-04 0.242E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.244E-04 0.547E-04 0.367E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.399E+02 -.874E+01 0.446E+02   -.631E-03 0.372E-03 -.245E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.172E-03 0.164E-03 0.263E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.586E-04 0.144E-04 -.249E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.863E-04 0.709E-04 0.356E-06
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.679E-04 0.615E-04 -.546E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.560E-05 -.224E-04 0.122E-04
 -----------------------------------------------------------------------------------------------
   0.218E+00 -.143E+01 0.287E+00   0.171E-12 0.341E-12 -.568E-12   -.219E+00 0.143E+01 -.292E+00   0.142E-02 0.288E-03 0.430E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001642     -0.001603     -0.011394
      9.43321     11.41925      9.27415         0.003529     -0.005586     -0.005671
     11.17089     10.08594     11.20853         0.001969     -0.001233     -0.005632
     10.78527      8.42036      8.15802        -0.003263     -0.004819      0.000418
      8.01872      8.65475     10.88428        -0.001202     -0.005169     -0.003053
      9.86849      6.77369     10.15149        -0.004325      0.002043      0.001441
      8.07026      8.11469      8.19945        -0.000096     -0.001681      0.003154
     10.86514     11.27777      7.96453         0.000655      0.003878      0.002521
      8.00020     11.50185     10.58801         0.001725      0.003103      0.000686
      8.16183     11.64147      7.87129        -0.021983      0.002872     -0.027260
      9.95015     13.20856      9.68152        -0.005606      0.000627     -0.003960
     12.55294      9.92499      9.84746        -0.000519     -0.000125      0.005011
      9.73974     10.27033     12.51300         0.006353      0.002688      0.006276
     12.06613     11.59334     11.95741        -0.000385     -0.002106      0.000027
     11.92096      8.63025     12.18368         0.001510      0.001234      0.003329
     11.54747      8.22380      7.30798         0.000870     -0.001550     -0.000635
      7.14898      8.59676     11.64736        -0.001113     -0.006823      0.002621
     10.13536      5.70649     10.51851        -0.000322     -0.003397     -0.005995
      7.27000      7.83882      7.40687        -0.006341      0.002400     -0.004284
     11.65402     11.33235      7.11781         0.001621      0.003829      0.000395
      7.09587     11.68680     11.28807         0.001186      0.002229      0.002830
      7.39607     11.81042      7.01634         0.024142     -0.000054      0.027586
     10.24505     14.30657      9.91004        -0.002860      0.002563     -0.002982
     13.48117      9.83841      9.15970         0.002862     -0.002393      0.003145
      9.00598     10.38922     13.40169        -0.001124      0.003889      0.005185
     12.63335     12.48466     12.43570        -0.001146      0.002202      0.000220
     12.38988      7.76207     12.79289         0.005505      0.002980      0.006021
 -----------------------------------------------------------------------------------
    total drift:                                0.000122     -0.000098     -0.000288


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548845 eV

  energy  without entropy=     -215.53548845  energy(sigma->0) =     -215.53548845
 
 d Force =-0.5697527E-05[-0.122E-04, 0.799E-06]  d Energy =-0.6261103E-05 0.564E-06
 d Force =-0.1756974E-01[-0.175E-01,-0.176E-01]  d Ewald  =-0.1756973E-01-0.105E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2345: real time    1.2379


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  30/ 81
  Displacement:        1/  2
  Total:              59/162
    WAVPRE:  cpu time    0.3119: real time    0.3851
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   47.6149: real time   47.8457


--------------------------------------- Iteration     61(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7694
    SETDIJ:  cpu time    0.4677: real time    0.4689
     EDDAV:  cpu time    3.7104: real time    3.7194
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8519
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8141: real time    5.8296

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4297584E-05  (-0.2229742E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709560 magnetization 

 Broyden mixing:
  rms(total) = 0.17717E-02    rms(broyden)= 0.17706E-02
  rms(prec ) = 0.18252E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77107371
  -Hartree energ DENC   =    -33038.19011512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39166323
  PAW double counting   =     16385.92254598   -16389.32820681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50083066
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548416 eV

  energy without entropy =     -215.53548416  energy(sigma->0) =     -215.53548416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7685: real time    0.7738
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7394: real time    0.7412
  RMM-DIIS:  cpu time    3.5463: real time    3.5550
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4113: real time    6.4304

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1352906E-05  (-0.3958657E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709369 magnetization 

 Broyden mixing:
  rms(total) = 0.13568E-02    rms(broyden)= 0.13566E-02
  rms(prec ) = 0.13889E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3186
  1.3186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77107371
  -Hartree energ DENC   =    -33038.22666352
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39251829
  PAW double counting   =     16386.15515201   -16389.55952936
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46642216
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548551 eV

  energy without entropy =     -215.53548551  energy(sigma->0) =     -215.53548551


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7699: real time    0.7743
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7383: real time    0.7401
  RMM-DIIS:  cpu time    3.5812: real time    3.5899
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8473: real time    0.8494
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4438: real time    6.4620

 eigenvalue-minimisations  :   195
 total energy-change (2. order) : 0.8654279E-06  (-0.4846269E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710710 magnetization 

 Broyden mixing:
  rms(total) = 0.75722E-03    rms(broyden)= 0.75695E-03
  rms(prec ) = 0.78732E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5365
  0.7269  2.3461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77107371
  -Hartree energ DENC   =    -33038.24442408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39358312
  PAW double counting   =     16386.33163012   -16389.73645369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44927934
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548465 eV

  energy without entropy =     -215.53548465  energy(sigma->0) =     -215.53548465


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7622: real time    0.7674
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7393: real time    0.7411
  RMM-DIIS:  cpu time    3.3107: real time    3.3188
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8484: real time    0.8504
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.1683: real time    6.1867

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.4338945E-06  (-0.2116702E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708566 magnetization 

 Broyden mixing:
  rms(total) = 0.29081E-03    rms(broyden)= 0.29017E-03
  rms(prec ) = 0.32725E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2683
  2.3171  0.8806  0.6070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77107371
  -Hartree energ DENC   =    -33038.27343135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39412012
  PAW double counting   =     16386.54562803   -16389.94922171
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42203852
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548421 eV

  energy without entropy =     -215.53548421  energy(sigma->0) =     -215.53548421


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7687
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7383: real time    0.7401
  RMM-DIIS:  cpu time    2.8362: real time    2.8431
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.6982: real time    5.7139

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.2642264E-06  (-0.4689282E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709585 magnetization 

 Broyden mixing:
  rms(total) = 0.13541E-03    rms(broyden)= 0.13405E-03
  rms(prec ) = 0.14707E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2339
  2.1860  1.4759  0.7546  0.5191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77107371
  -Hartree energ DENC   =    -33038.26709870
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39393581
  PAW double counting   =     16386.55202838   -16389.95598689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42782178
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548395 eV

  energy without entropy =     -215.53548395  energy(sigma->0) =     -215.53548395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     61(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7630: real time    0.7683
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7363: real time    0.7385
  RMM-DIIS:  cpu time    2.2827: real time    2.2890
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2688: real time    4.2841

 eigenvalue-minimisations  :   117
 total energy-change (2. order) : 0.6782648E-07  (-0.7186038E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709585 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77107371
  -Hartree energ DENC   =    -33038.26578980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39383250
  PAW double counting   =     16386.56918090   -16389.97320038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42896631
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548388 eV

  energy without entropy =     -215.53548388  energy(sigma->0) =     -215.53548388


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2710       3 -85.2752       4 -62.1595       5 -62.1577
       6 -62.2167       7 -62.2188       8 -62.1558       9 -62.1521      10 -62.2124
      11 -62.2138      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2173
      16 -82.9718      17 -82.9706      18 -82.9353      19 -82.9365      20 -82.9661
      21 -82.9665      22 -82.9341      23 -82.9316      24 -82.9729      25 -82.9670
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5955     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4705      2.00000
      4     -48.3141      2.00000
      5     -48.3106      2.00000
      6     -48.2549      2.00000
      7     -48.1891      2.00000
      8     -48.0601      2.00000
      9     -48.0502      2.00000
     10     -28.8821      2.00000
     11     -28.8766      2.00000
     12     -28.7722      2.00000
     13     -28.7693      2.00000
     14     -28.7641      2.00000
     15     -28.7610      2.00000
     16     -28.7442      2.00000
     17     -28.7407      2.00000
     18     -28.7356      2.00000
     19     -28.7330      2.00000
     20     -28.7298      2.00000
     21     -28.7254      2.00000
     22     -15.3665      2.00000
     23     -14.8573      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2635      2.00000
     28     -14.2602      2.00000
     29     -14.2084      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8693      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2824      2.00000
     37     -12.2805      2.00000
     38     -12.1521      2.00000
     39     -12.1493      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8220      2.00000
     45     -11.8205      2.00000
     46     -11.7693      2.00000
     47     -11.7671      2.00000
     48     -11.7591      2.00000
     49     -11.7449      2.00000
     50     -11.7101      2.00000
     51     -11.6783      2.00000
     52     -11.6757      2.00000
     53     -11.6505      2.00000
     54     -11.5897      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3547      2.00000
     58     -11.3360      2.00000
     59     -11.3190      2.00000
     60     -11.2418      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0377      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2198      2.00000
     71      -8.0972      2.00000
     72      -7.9808      2.00000
     73      -7.9698      2.00000
     74      -7.4807      2.00000
     75      -7.2168      2.00000
     76      -7.2068      2.00000
     77      -7.0215      2.00000
     78      -7.0185      2.00000
     79      -6.1555      2.00000
     80      -6.1451      2.00000
     81      -6.1163      2.00000
     82      -3.4000      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2440      0.00000
     87      -2.2086      0.00000
     88      -2.2065      0.00000
     89      -2.0750      0.00000
     90      -1.9613      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8594      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7282      0.00000
     97      -1.6569      0.00000
     98      -1.6539      0.00000
     99      -1.5711      0.00000
    100      -1.4660      0.00000
    101      -1.3161      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.520
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.531   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8495: real time    0.8519
    FORLOC:  cpu time    0.1444: real time    0.1447
    FORNL :  cpu time    3.5735: real time    3.5833
    STRESS:  cpu time   11.1572: real time   11.1882
    FORCOR:  cpu time    0.9036: real time    0.9061
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0220: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47560  7906.02408  6710.26019    47.99280   -19.49681   404.84674
  Hartree 11250.55982 11643.43535 10144.29562    73.19437   -57.67323   725.35730
  E(xc)    -741.38467  -743.56778  -741.59565    -0.17273     0.22509    -2.04115
  Local  -21224.41318-21724.09674-18970.13357  -126.34559    83.89236 -1191.07575
  n-local  -353.31647  -347.00931  -352.77802     0.53318    -0.60266     6.06372
  augment   305.53863   311.35483   306.13330     0.45425    -0.61141     5.35031
  Kinetic  2880.92574  2936.27168  2886.22239     4.34914    -5.73353    51.55975
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77584    -0.74921    -0.75705     0.00542    -0.00017     0.06092
  in kB      -0.14437    -0.13941    -0.14087     0.00101    -0.00003     0.01134
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.687E-03 -.387E-03 -.836E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.777E+00 -.209E+01 0.102E+01   -.677E-03 0.119E-02 -.137E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.631E-03 0.255E-03 0.540E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.879E-04 0.566E-04 -.408E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.312E-03 0.343E-04 0.688E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.406E-04 -.294E-03 0.504E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.371E-03 0.158E-03 -.481E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.218E-03 0.184E-03 -.470E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.263E-03 0.159E-03 -.302E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.352E-03 0.270E-03 -.732E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.191E-03 0.184E-03 -.339E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.300E-03 0.272E-04 -.267E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.226E-03 0.618E-04 0.301E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.240E-03 0.310E-03 0.189E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.238E-03 -.303E-03 0.288E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.693E-04 0.107E-03 -.304E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.186E-03 0.382E-05 -.317E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.205E-04 -.163E-03 0.251E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.274E-03 0.490E-03 -.461E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.462E-03 0.177E-03 -.394E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.146E-03 0.942E-04 -.452E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.876E+01 0.446E+02   0.250E-03 0.119E-03 -.186E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.233E-03 0.250E-04 -.385E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.142E-03 0.395E-04 -.128E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.528E-04 0.630E-05 0.196E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.149E-03 0.904E-04 0.119E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.136E-03 -.108E-03 0.163E-03
 -----------------------------------------------------------------------------------------------
   0.173E+00 -.142E+01 0.293E+00   0.682E-12 0.171E-12 -.227E-12   -.170E+00 0.141E+01 -.287E+00   -.248E-02 0.278E-02 -.561E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001912     -0.002353     -0.011663
      9.43321     11.41925      9.27415         0.000690     -0.004240     -0.013609
     11.17089     10.08594     11.20853         0.001350     -0.001000     -0.005767
     10.78527      8.42036      8.15802        -0.003567     -0.004482      0.000741
      8.01872      8.65475     10.88428        -0.000951     -0.004845     -0.003304
      9.86849      6.77369     10.15149        -0.004292      0.002203      0.001465
      8.07026      8.11469      8.19945         0.000559     -0.001343      0.003796
     10.86514     11.27777      7.96453         0.000567      0.004019      0.003798
      8.00020     11.50185     10.58801         0.002650      0.003443     -0.001882
      8.16183     11.64147      7.87029         0.027800     -0.007694      0.036591
      9.95015     13.20856      9.68152        -0.007269     -0.001542     -0.004821
     12.55294      9.92499      9.84746        -0.000657     -0.000190      0.005022
      9.73974     10.27033     12.51300         0.006290      0.002632      0.006186
     12.06613     11.59334     11.95741        -0.000439     -0.002216     -0.000015
     11.92096      8.63025     12.18368         0.001611      0.001446      0.003121
     11.54747      8.22380      7.30798         0.001115     -0.001687     -0.000943
      7.14898      8.59676     11.64736        -0.001331     -0.006900      0.002776
     10.13536      5.70649     10.51851        -0.000310     -0.003633     -0.005983
      7.27000      7.83882      7.40687        -0.006781      0.002188     -0.004719
     11.65402     11.33235      7.11781         0.001891      0.003830     -0.000100
      7.09587     11.68680     11.28807         0.000427      0.002309      0.003804
      7.39607     11.81042      7.01634        -0.021385      0.009898     -0.026477
     10.24505     14.30657      9.91004        -0.002225      0.003532     -0.002559
     13.48117      9.83841      9.15970         0.002948     -0.002394      0.003089
      9.00598     10.38922     13.40169        -0.001145      0.003928      0.005131
     12.63335     12.48466     12.43570        -0.001129      0.002263      0.000208
     12.38988      7.76207     12.79289         0.005497      0.002826      0.006113
 -----------------------------------------------------------------------------------
    total drift:                                0.000456     -0.000066      0.000444


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548388 eV

  energy  without entropy=     -215.53548388  energy(sigma->0) =     -215.53548388
 
 d Force =-0.4665622E-05[-0.366E-04, 0.273E-04]  d Energy =-0.4568174E-05-0.974E-07
 d Force = 0.1617799E+00[ 0.162E+00, 0.162E+00]  d Ewald  = 0.1617799E+00 0.823E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2335: real time    1.2372


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  30/ 81
  Displacement:        2/  2
  Total:              60/162
    WAVPRE:  cpu time    0.3346: real time    0.3404
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2703: real time    0.2709
     LOOP+:  cpu time   54.1164: real time   54.2812


--------------------------------------- Iteration     62(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7614: real time    0.7760
    SETDIJ:  cpu time    0.4684: real time    0.4695
     EDDAV:  cpu time    3.6994: real time    3.7084
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.8004: real time    5.8273

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.4854573E-05  (-0.1039718E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708199 magnetization 

 Broyden mixing:
  rms(total) = 0.10095E-02    rms(broyden)= 0.10087E-02
  rms(prec ) = 0.10399E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85577144
  -Hartree energ DENC   =    -33038.37073580
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39341783
  PAW double counting   =     16386.58470207   -16389.98858630
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40844356
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548880 eV

  energy without entropy =     -215.53548880  energy(sigma->0) =     -215.53548880


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7664: real time    0.7715
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7406: real time    0.7428
  RMM-DIIS:  cpu time    3.4908: real time    3.5002
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8522
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3562: real time    6.3763

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.7534982E-06  (-0.1668735E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708800 magnetization 

 Broyden mixing:
  rms(total) = 0.74295E-03    rms(broyden)= 0.74266E-03
  rms(prec ) = 0.76147E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2825
  1.2825

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85577144
  -Hartree energ DENC   =    -33038.35712334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39312845
  PAW double counting   =     16386.48737404   -16389.89179499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42123068
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548956 eV

  energy without entropy =     -215.53548956  energy(sigma->0) =     -215.53548956


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7671: real time    0.7732
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.1488: real time    3.1576
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0170: real time    6.0374

 eigenvalue-minimisations  :   175
 total energy-change (2. order) :-0.8921052E-07  (-0.1350001E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707797 magnetization 

 Broyden mixing:
  rms(total) = 0.37119E-03    rms(broyden)= 0.37068E-03
  rms(prec ) = 0.38414E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5498
  0.7698  2.3299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85577144
  -Hartree energ DENC   =    -33038.35525894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39285318
  PAW double counting   =     16386.44450088   -16389.84853529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42320644
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548964 eV

  energy without entropy =     -215.53548964  energy(sigma->0) =     -215.53548964


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     62(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7714: real time    0.7823
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    2.7406: real time    2.7486
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.7404: real time    4.7625

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.6828122E-07  (-0.4385353E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707797 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85577144
  -Hartree energ DENC   =    -33038.34368206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39270679
  PAW double counting   =     16386.38283209   -16389.78749446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43400903
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548971 eV

  energy without entropy =     -215.53548971  energy(sigma->0) =     -215.53548971


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2715       3 -85.2755       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1561       9 -62.1524      10 -62.2114
      11 -62.2144      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2175
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9667      22 -82.9301      23 -82.9332      24 -82.9730      25 -82.9671
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4709      2.00000
      4     -48.3144      2.00000
      5     -48.3111      2.00000
      6     -48.2554      2.00000
      7     -48.1894      2.00000
      8     -48.0604      2.00000
      9     -48.0506      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7611      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7373      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7263      2.00000
     22     -15.3667      2.00000
     23     -14.8575      2.00000
     24     -14.8547      2.00000
     25     -14.3886      2.00000
     26     -14.2676      2.00000
     27     -14.2636      2.00000
     28     -14.2603      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2825      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6776      2.00000
     52     -11.6762      2.00000
     53     -11.6502      2.00000
     54     -11.5893      2.00000
     55     -11.5787      2.00000
     56     -11.3571      2.00000
     57     -11.3540      2.00000
     58     -11.3355      2.00000
     59     -11.3185      2.00000
     60     -11.2416      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9701      2.00000
     74      -7.4810      2.00000
     75      -7.2170      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1559      2.00000
     80      -6.1454      2.00000
     81      -6.1165      2.00000
     82      -3.4004      0.00000
     83      -2.8170      0.00000
     84      -2.8109      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2087      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9617      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8594      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7285      0.00000
     97      -1.6571      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4662      0.00000
    101      -1.3160      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8480: real time    0.8504
    FORLOC:  cpu time    0.1445: real time    0.1448
    FORNL :  cpu time    3.5746: real time    3.5848
    STRESS:  cpu time   11.1742: real time   11.2056
    FORCOR:  cpu time    0.9039: real time    0.9061
    FORHAR:  cpu time    0.3170: real time    0.3182
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48762  7906.11263  6710.24432    48.02340   -19.46611   404.80341
  Hartree 11250.63567 11643.46080 10144.28493    73.22871   -57.67289   725.36741
  E(xc)    -741.38371  -743.56637  -741.59411    -0.17293     0.22514    -2.04121
  Local  -21224.52079-21724.19553-18970.11101  -126.41222    83.86813 -1191.05928
  n-local  -353.30601  -347.01322  -352.76875     0.53181    -0.60515     6.07144
  augment   305.53888   311.35731   306.13374     0.45446    -0.61102     5.34904
  Kinetic  2880.92226  2936.27106  2886.20309     4.35777    -5.73117    51.55411
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78739    -0.73463    -0.76909     0.01099     0.00693     0.04492
  in kB      -0.14652    -0.13670    -0.14312     0.00205     0.00129     0.00836
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.921E-03 -.267E-02 -.661E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.783E+00 -.208E+01 0.102E+01   -.126E-02 0.232E-02 -.156E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.558E-01 -.178E+01   0.251E-02 0.204E-03 0.253E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.785E-03 -.368E-03 -.783E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.850E-03 -.236E-03 0.785E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.217E-03 -.112E-02 0.322E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.624E-03 -.578E-03 -.549E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.819E-03 0.252E-03 -.571E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.603E-03 0.286E-03 0.667E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.629E-03 -.771E-04 0.116E-02
   0.345E+01 -.261E+03 0.258E+02   -.760E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.920E-03 0.158E-02 0.284E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.110E-02 -.180E-04 -.543E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.586E-03 0.147E-03 0.105E-02
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.660E-03 0.993E-03 0.522E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.590E-03 -.793E-03 0.723E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.413E-03 -.178E-03 -.246E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.283E-03 -.133E-03 0.382E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.879E-04 -.355E-03 0.122E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.133E-03 -.578E-03 -.297E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.644E-03 0.172E-03 -.103E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.970E-04 0.113E-03 0.511E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.713E-03 0.212E-03 -.299E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.784E-03 0.239E-04 0.141E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.362E-03 0.632E-04 -.143E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.158E-03 0.639E-04 0.354E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.803E-04 0.387E-03 -.256E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.171E-03 -.214E-03 0.213E-03
 -----------------------------------------------------------------------------------------------
   0.168E+00 -.141E+01 0.288E+00   0.398E-12 0.398E-12 -.284E-12   -.173E+00 0.141E+01 -.292E+00   0.454E-02 -.505E-03 0.425E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001824     -0.001827     -0.011335
      9.43321     11.41925      9.27415         0.004377     -0.004477     -0.009796
     11.17089     10.08594     11.20853         0.001650     -0.001226     -0.005711
     10.78527      8.42036      8.15802        -0.003303     -0.004656      0.000542
      8.01872      8.65475     10.88428        -0.001163     -0.004978     -0.003034
      9.86849      6.77369     10.15149        -0.004259      0.002087      0.001372
      8.07026      8.11469      8.19945         0.000197     -0.001590      0.003457
     10.86514     11.27777      7.96453         0.000348      0.003549      0.002741
      8.00020     11.50185     10.58801         0.002564      0.003993     -0.001148
      8.16183     11.64147      7.87079         0.003401     -0.001878      0.005566
      9.95065     13.20856      9.68152        -0.013704     -0.012889     -0.006709
     12.55294      9.92499      9.84746        -0.000544     -0.000223      0.004986
      9.73974     10.27033     12.51300         0.006222      0.002617      0.006320
     12.06613     11.59334     11.95741        -0.000378     -0.002226      0.000053
     11.92096      8.63025     12.18368         0.001605      0.001349      0.003281
     11.54747      8.22380      7.30798         0.000993     -0.001640     -0.000771
      7.14898      8.59676     11.64736        -0.001160     -0.006857      0.002664
     10.13536      5.70649     10.51851        -0.000321     -0.003467     -0.005952
      7.27000      7.83882      7.40687        -0.006530      0.002362     -0.004486
     11.65402     11.33235      7.11781         0.001776      0.003915      0.000248
      7.09587     11.68680     11.28807         0.000617      0.002162      0.003512
      7.39607     11.81042      7.01634         0.001009      0.004867      0.000002
     10.24505     14.30657      9.91004         0.002153      0.014305     -0.000385
     13.48117      9.83841      9.15970         0.002948     -0.002386      0.003131
      9.00598     10.38922     13.40169        -0.001076      0.003916      0.005149
     12.63335     12.48466     12.43570        -0.001089      0.002265      0.000260
     12.38988      7.76207     12.79289         0.005489      0.002934      0.006045
 -----------------------------------------------------------------------------------
    total drift:                               -0.000199     -0.000056     -0.000391


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548971 eV

  energy  without entropy=     -215.53548971  energy(sigma->0) =     -215.53548971
 
 d Force = 0.5295987E-05[-0.407E-05, 0.147E-04]  d Energy = 0.5833390E-05-0.537E-06
 d Force =-0.8469773E-01[-0.847E-01,-0.847E-01]  d Ewald  =-0.8469773E-01 0.186E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2429: real time    1.2463


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  31/ 81
  Displacement:        1/  2
  Total:              61/162
    WAVPRE:  cpu time    0.3377: real time    0.3399
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   42.2578: real time   42.4032


--------------------------------------- Iteration     63(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7739: real time    0.7769
    SETDIJ:  cpu time    0.4678: real time    0.4689
     EDDAV:  cpu time    3.7020: real time    3.7111
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8507
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8123: real time    5.8276

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.5478661E-05  (-0.1942015E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706844 magnetization 

 Broyden mixing:
  rms(total) = 0.10966E-02    rms(broyden)= 0.10957E-02
  rms(prec ) = 0.11267E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84802810
  -Hartree energ DENC   =    -33038.35929676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39235195
  PAW double counting   =     16386.38789667   -16389.79217294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41068766
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549512 eV

  energy without entropy =     -215.53549512  energy(sigma->0) =     -215.53549512


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7811: real time    0.7866
    SETDIJ:  cpu time    0.4675: real time    0.4690
    EDDIAG:  cpu time    0.7383: real time    0.7401
  RMM-DIIS:  cpu time    3.5805: real time    3.5904
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8463: real time    0.8489
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4527: real time    6.4740

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.8447096E-06  (-0.1857523E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707458 magnetization 

 Broyden mixing:
  rms(total) = 0.71774E-03    rms(broyden)= 0.71744E-03
  rms(prec ) = 0.73712E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5427
  1.5427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84802810
  -Hartree energ DENC   =    -33038.34537800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39204221
  PAW double counting   =     16386.33762757   -16389.74263945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42356192
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549597 eV

  energy without entropy =     -215.53549597  energy(sigma->0) =     -215.53549597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7822: real time    0.7873
    SETDIJ:  cpu time    0.4669: real time    0.4680
    EDDIAG:  cpu time    0.7479: real time    0.7497
  RMM-DIIS:  cpu time    3.3794: real time    3.3876
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8476: real time    0.8497
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.2637: real time    6.2820

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.4277135E-06  (-0.2495504E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706361 magnetization 

 Broyden mixing:
  rms(total) = 0.46695E-03    rms(broyden)= 0.46654E-03
  rms(prec ) = 0.49830E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4359
  2.2981  0.5737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84802810
  -Hartree energ DENC   =    -33038.34143954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39161657
  PAW double counting   =     16386.25826368   -16389.66296249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42738825
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549640 eV

  energy without entropy =     -215.53549640  energy(sigma->0) =     -215.53549640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7780: real time    0.7836
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7380: real time    0.7402
  RMM-DIIS:  cpu time    3.0075: real time    3.0160
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8472: real time    0.8497
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.8780: real time    5.8979

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1210865E-06  (-0.7327568E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707256 magnetization 

 Broyden mixing:
  rms(total) = 0.11996E-03    rms(broyden)= 0.11842E-03
  rms(prec ) = 0.12955E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2759
  2.3247  0.9737  0.5293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84802810
  -Hartree energ DENC   =    -33038.33175755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39144004
  PAW double counting   =     16386.18039293   -16389.58561645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43636887
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549627 eV

  energy without entropy =     -215.53549627  energy(sigma->0) =     -215.53549627


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     63(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7766: real time    0.7823
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7383: real time    0.7405
  RMM-DIIS:  cpu time    2.3020: real time    2.3086
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3039: real time    4.3195

 eigenvalue-minimisations  :   117
 total energy-change (2. order) : 0.1034277E-07  (-0.8617798E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707256 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84802810
  -Hartree energ DENC   =    -33038.33186205
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39151765
  PAW double counting   =     16386.16004476   -16389.56533225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43627799
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549626 eV

  energy without entropy =     -215.53549626  energy(sigma->0) =     -215.53549626


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2722       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1532      10 -62.2122
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2091      15 -62.2174
      16 -82.9720      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9674      22 -82.9307      23 -82.9310      24 -82.9730      25 -82.9672
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5951     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4712      2.00000
      4     -48.3143      2.00000
      5     -48.3116      2.00000
      6     -48.2555      2.00000
      7     -48.1897      2.00000
      8     -48.0603      2.00000
      9     -48.0513      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7643      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7395      2.00000
     18     -28.7345      2.00000
     19     -28.7299      2.00000
     20     -28.7284      2.00000
     21     -28.7248      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8547      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2809      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6779      2.00000
     52     -11.6757      2.00000
     53     -11.6500      2.00000
     54     -11.5890      2.00000
     55     -11.5789      2.00000
     56     -11.3567      2.00000
     57     -11.3538      2.00000
     58     -11.3355      2.00000
     59     -11.3177      2.00000
     60     -11.2413      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0976      2.00000
     72      -7.9811      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2170      2.00000
     76      -7.2077      2.00000
     77      -7.0222      2.00000
     78      -7.0191      2.00000
     79      -6.1556      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4002      0.00000
     83      -2.8168      0.00000
     84      -2.8109      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0754      0.00000
     90      -1.9621      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8605      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7290      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4660      0.00000
    101      -1.3166      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8497: real time    0.8522
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5749: real time    3.5850
    STRESS:  cpu time   11.1700: real time   11.2014
    FORCOR:  cpu time    0.9037: real time    0.9062
    FORHAR:  cpu time    0.3178: real time    0.3185
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53868  7906.07065  6710.22749    47.95798   -19.46349   404.80330
  Hartree 11250.61120 11643.47951 10144.24501    73.11778   -57.65562   725.35233
  E(xc)    -741.38215  -743.56535  -741.59286    -0.17240     0.22506    -2.04113
  Local  -21224.54408-21724.19967-18970.06126  -126.22393    83.84156 -1191.04147
  n-local  -353.30387  -346.99756  -352.76503     0.53177    -0.60315     6.07153
  augment   305.53862   311.35350   306.13302     0.45451    -0.61102     5.34888
  Kinetic  2880.91237  2936.25986  2886.20190     4.34273    -5.73207    51.55126
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79055    -0.76036    -0.77303     0.00844     0.00127     0.04469
  in kB      -0.14711    -0.14149    -0.14385     0.00157     0.00024     0.00832
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.553E-03 -.514E-03 -.281E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.775E+00 -.209E+01 0.102E+01   -.108E-02 0.418E-03 0.558E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.184E-03 0.298E-04 0.489E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.144E-03 -.919E-04 -.226E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.283E-03 0.260E-04 0.171E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.663E-05 -.282E-03 0.456E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.220E-03 -.546E-04 -.168E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.910E+00 -.130E+02   -.649E-04 -.114E-03 -.122E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.214E-03 0.277E-05 0.334E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.613E-04 -.712E-04 0.995E-04
   0.374E+01 -.261E+03 0.257E+02   -.789E+01 0.245E+03 -.289E+02   0.415E+01 0.156E+02 0.320E+01   -.730E-03 -.358E-03 0.882E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.250E-03 -.109E-03 -.193E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.300E-03 0.264E-04 0.263E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.140E-03 0.701E-04 0.231E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.153E-03 -.282E-03 0.222E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.345E-04 -.484E-04 -.584E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.953E-04 0.115E-03 0.204E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.306E-04 -.201E-04 -.700E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.773E-05 0.316E-04 0.641E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.753E-04 -.222E-03 -.868E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.304E-03 0.409E-05 0.105E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.144E-03 -.651E-04 0.380E-04
   -.884E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.461E-03 0.108E-02 0.342E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.816E-04 -.138E-03 -.850E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.182E-03 0.137E-04 0.189E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.701E-04 -.210E-03 0.219E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.104E-04 -.478E-04 0.293E-04
 -----------------------------------------------------------------------------------------------
   0.222E+00 -.143E+01 0.287E+00   0.568E-13 0.455E-12 -.568E-13   -.217E+00 0.143E+01 -.289E+00   -.373E-02 -.811E-03 0.131E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001677     -0.001990     -0.011683
      9.43321     11.41925      9.27415        -0.000378     -0.005347     -0.009789
     11.17089     10.08594     11.20853         0.001535     -0.001008     -0.005814
     10.78527      8.42036      8.15802        -0.003450     -0.004712      0.000552
      8.01872      8.65475     10.88428        -0.001085     -0.005088     -0.003220
      9.86849      6.77369     10.15149        -0.004343      0.002041      0.001570
      8.07026      8.11469      8.19945         0.000252     -0.001453      0.003494
     10.86514     11.27777      7.96453         0.000950      0.004315      0.003564
      8.00020     11.50185     10.58801         0.001705      0.002551      0.000095
      8.16183     11.64147      7.87079         0.002491     -0.002960      0.003878
      9.94965     13.20856      9.68152         0.000942      0.012173     -0.001972
     12.55294      9.92499      9.84746        -0.000524     -0.000120      0.005036
      9.73974     10.27033     12.51300         0.006388      0.002685      0.006273
     12.06613     11.59334     11.95741        -0.000396     -0.002060      0.000018
     11.92096      8.63025     12.18368         0.001557      0.001280      0.003229
     11.54747      8.22380      7.30798         0.000972     -0.001592     -0.000768
      7.14898      8.59676     11.64736        -0.001235     -0.006876      0.002717
     10.13536      5.70649     10.51851        -0.000310     -0.003494     -0.006020
      7.27000      7.83882      7.40687        -0.006628      0.002238     -0.004552
     11.65402     11.33235      7.11781         0.001702      0.003756      0.000043
      7.09587     11.68680     11.28807         0.001086      0.002357      0.003041
      7.39607     11.81042      7.01634         0.001698      0.005017      0.000964
     10.24505     14.30657      9.91004        -0.007235     -0.008256     -0.005181
     13.48117      9.83841      9.15970         0.002848     -0.002407      0.003131
      9.00598     10.38922     13.40169        -0.001158      0.003885      0.005159
     12.63335     12.48466     12.43570        -0.001202      0.002168      0.000161
     12.38988      7.76207     12.79289         0.005495      0.002898      0.006076
 -----------------------------------------------------------------------------------
    total drift:                                0.000650      0.000221      0.000102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549626 eV

  energy  without entropy=     -215.53549626  energy(sigma->0) =     -215.53549626
 
 d Force = 0.6380933E-05[-0.942E-06, 0.137E-04]  d Energy = 0.6551374E-05-0.170E-06
 d Force = 0.7743311E-02[ 0.789E-02, 0.760E-02]  d Ewald  = 0.7743334E-02-0.231E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2441: real time    1.2475


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  31/ 81
  Displacement:        2/  2
  Total:              62/162
    WAVPRE:  cpu time    0.3379: real time    0.3401
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2701: real time    0.2707
     LOOP+:  cpu time   48.0503: real time   48.2001


--------------------------------------- Iteration     64(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7792
    SETDIJ:  cpu time    0.4691: real time    0.4702
     EDDAV:  cpu time    3.6987: real time    3.7077
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8521: real time    0.8542
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8160: real time    5.8314

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1363168E-04  (-0.1173685E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709973 magnetization 

 Broyden mixing:
  rms(total) = 0.14087E-02    rms(broyden)= 0.14074E-02
  rms(prec ) = 0.14511E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72942501
  -Hartree energ DENC   =    -33038.17117127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39255447
  PAW double counting   =     16386.14683716   -16389.55202192
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47949160
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548264 eV

  energy without entropy =     -215.53548264  energy(sigma->0) =     -215.53548264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7718: real time    0.7769
    SETDIJ:  cpu time    0.4690: real time    0.4706
    EDDIAG:  cpu time    0.7359: real time    0.7381
  RMM-DIIS:  cpu time    3.5263: real time    3.5361
    ORTHCH:  cpu time    0.0193: real time    0.0193
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8500: real time    0.8525
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3933: real time    6.4144

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.1676963E-06  (-0.2392116E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710019 magnetization 

 Broyden mixing:
  rms(total) = 0.10882E-02    rms(broyden)= 0.10879E-02
  rms(prec ) = 0.11142E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2405
  1.2405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72942501
  -Hartree energ DENC   =    -33038.19965174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39324941
  PAW double counting   =     16386.33661911   -16389.74080568
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45270443
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548281 eV

  energy without entropy =     -215.53548281  energy(sigma->0) =     -215.53548281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7722
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7365: real time    0.7387
  RMM-DIIS:  cpu time    3.4516: real time    3.4612
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3137: real time    6.3344

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.6903974E-06  (-0.2912733E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710840 magnetization 

 Broyden mixing:
  rms(total) = 0.63000E-03    rms(broyden)= 0.62967E-03
  rms(prec ) = 0.65328E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5177
  0.7291  2.3063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72942501
  -Hartree energ DENC   =    -33038.21445684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39409380
  PAW double counting   =     16386.47198479   -16389.87642598
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43848840
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548212 eV

  energy without entropy =     -215.53548212  energy(sigma->0) =     -215.53548212


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7627: real time    0.7683
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    3.2240: real time    3.2319
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0842: real time    6.1028

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.3804998E-06  (-0.1450659E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709319 magnetization 

 Broyden mixing:
  rms(total) = 0.24613E-03    rms(broyden)= 0.24538E-03
  rms(prec ) = 0.27789E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2620
  2.3088  0.8816  0.5956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72942501
  -Hartree energ DENC   =    -33038.23761171
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39457623
  PAW double counting   =     16386.64708034   -16390.05060548
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41673164
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548174 eV

  energy without entropy =     -215.53548174  energy(sigma->0) =     -215.53548174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7683
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7365: real time    0.7383
  RMM-DIIS:  cpu time    2.6373: real time    2.6438
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8516: real time    0.8536
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.4996: real time    5.5139

 eigenvalue-minimisations  :   139
 total energy-change (2. order) : 0.2095039E-06  (-0.3263177E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710037 magnetization 

 Broyden mixing:
  rms(total) = 0.11188E-03    rms(broyden)= 0.11023E-03
  rms(prec ) = 0.12110E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2298
  2.2032  1.4435  0.7638  0.5089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72942501
  -Hartree energ DENC   =    -33038.23330268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39443423
  PAW double counting   =     16386.65584300   -16390.05960901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42065758
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548153 eV

  energy without entropy =     -215.53548153  energy(sigma->0) =     -215.53548153


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     64(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7634: real time    0.7689
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7363: real time    0.7385
  RMM-DIIS:  cpu time    2.2753: real time    2.2816
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2621: real time    4.2772

 eigenvalue-minimisations  :   113
 total energy-change (2. order) : 0.5896436E-07  (-0.4741118E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710037 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.72942501
  -Hartree energ DENC   =    -33038.23205375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39434739
  PAW double counting   =     16386.66908592   -16390.07291334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42175822
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548147 eV

  energy without entropy =     -215.53548147  energy(sigma->0) =     -215.53548147


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2708       3 -85.2749       4 -62.1595       5 -62.1577
       6 -62.2167       7 -62.2187       8 -62.1554       9 -62.1522      10 -62.2111
      11 -62.2155      12 -62.1568      13 -62.1573      14 -62.2089      15 -62.2171
      16 -82.9718      17 -82.9706      18 -82.9352      19 -82.9364      20 -82.9658
      21 -82.9666      22 -82.9296      23 -82.9372      24 -82.9726      25 -82.9668
      26 -82.9286      27 -82.9341
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5951     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4732      2.00000
      3     -48.4703      2.00000
      4     -48.3140      2.00000
      5     -48.3104      2.00000
      6     -48.2548      2.00000
      7     -48.1889      2.00000
      8     -48.0599      2.00000
      9     -48.0501      2.00000
     10     -28.8819      2.00000
     11     -28.8765      2.00000
     12     -28.7721      2.00000
     13     -28.7693      2.00000
     14     -28.7640      2.00000
     15     -28.7609      2.00000
     16     -28.7453      2.00000
     17     -28.7415      2.00000
     18     -28.7390      2.00000
     19     -28.7297      2.00000
     20     -28.7276      2.00000
     21     -28.7272      2.00000
     22     -15.3664      2.00000
     23     -14.8572      2.00000
     24     -14.8544      2.00000
     25     -14.3884      2.00000
     26     -14.2674      2.00000
     27     -14.2634      2.00000
     28     -14.2602      2.00000
     29     -14.2083      2.00000
     30     -14.2059      2.00000
     31     -14.1847      2.00000
     32     -13.8722      2.00000
     33     -13.8692      2.00000
     34     -12.4626      2.00000
     35     -12.4454      2.00000
     36     -12.2823      2.00000
     37     -12.2803      2.00000
     38     -12.1521      2.00000
     39     -12.1491      2.00000
     40     -12.1459      2.00000
     41     -11.9674      2.00000
     42     -11.9394      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8200      2.00000
     46     -11.7694      2.00000
     47     -11.7674      2.00000
     48     -11.7591      2.00000
     49     -11.7449      2.00000
     50     -11.7101      2.00000
     51     -11.6775      2.00000
     52     -11.6766      2.00000
     53     -11.6506      2.00000
     54     -11.5900      2.00000
     55     -11.5786      2.00000
     56     -11.3578      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3200      2.00000
     60     -11.2420      2.00000
     61     -11.0918      2.00000
     62     -11.0719      2.00000
     63     -11.0372      2.00000
     64     -11.0368      2.00000
     65     -10.9301      2.00000
     66     -10.9255      2.00000
     67     -10.6707      2.00000
     68      -9.9765      2.00000
     69      -9.9667      2.00000
     70      -8.2197      2.00000
     71      -8.0970      2.00000
     72      -7.9807      2.00000
     73      -7.9696      2.00000
     74      -7.4805      2.00000
     75      -7.2166      2.00000
     76      -7.2067      2.00000
     77      -7.0214      2.00000
     78      -7.0184      2.00000
     79      -6.1552      2.00000
     80      -6.1450      2.00000
     81      -6.1163      2.00000
     82      -3.3998      0.00000
     83      -2.8164      0.00000
     84      -2.8106      0.00000
     85      -2.5876      0.00000
     86      -2.2438      0.00000
     87      -2.2086      0.00000
     88      -2.2064      0.00000
     89      -2.0749      0.00000
     90      -1.9611      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8595      0.00000
     94      -1.7959      0.00000
     95      -1.7358      0.00000
     96      -1.7281      0.00000
     97      -1.6568      0.00000
     98      -1.6538      0.00000
     99      -1.5710      0.00000
    100      -1.4659      0.00000
    101      -1.3162      0.00000
    102      -1.1887      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.520
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.531   0.000   5.143
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8499: real time    0.8523
    FORLOC:  cpu time    0.1445: real time    0.1449
    FORNL :  cpu time    3.5751: real time    3.5853
    STRESS:  cpu time   11.1754: real time   11.2070
    FORCOR:  cpu time    0.9040: real time    0.9062
    FORHAR:  cpu time    0.3176: real time    0.3187
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.42327  7906.15258  6710.14237    48.00793   -19.45255   404.80208
  Hartree 11250.57729 11643.45623 10144.21852    73.16547   -57.66724   725.35256
  E(xc)    -741.38540  -743.56840  -741.59596    -0.17262     0.22513    -2.04114
  Local  -21224.39598-21724.21292-18969.94728  -126.31594    83.85427 -1191.03902
  n-local  -353.31126  -347.02689  -352.77265     0.52620    -0.60863     6.07014
  augment   305.53785   311.35641   306.13251     0.45505    -0.61052     5.34955
  Kinetic  2880.92639  2936.29152  2886.21160     4.35340    -5.72908    51.55270
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78914    -0.71276    -0.77221     0.01948     0.01138     0.04686
  in kB      -0.14685    -0.13263    -0.14369     0.00363     0.00212     0.00872
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.263E-03 -.581E-03 -.249E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.208E+01 0.103E+01   -.302E-04 0.142E-02 -.336E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.566E-01 -.177E+01   0.528E-03 0.607E-03 0.455E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.160E-03 -.382E-04 -.194E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.195E-03 -.212E-04 0.152E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.410E-04 -.302E-03 0.620E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.164E-03 -.115E-03 -.163E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.171E-03 0.381E-03 -.794E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.355E-04 0.379E-03 0.105E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.126E-04 0.358E-03 -.693E-04
   0.370E+01 -.261E+03 0.258E+02   -.787E+01 0.245E+03 -.290E+02   0.415E+01 0.156E+02 0.321E+01   0.188E-03 0.790E-03 0.139E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.195E-03 0.149E-03 -.139E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.116E-03 0.186E-03 0.168E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.911E-04 0.522E-03 0.278E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.118E-03 -.129E-03 0.137E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.654E-04 -.474E-04 -.838E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.950E-04 -.542E-04 0.669E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.292E-05 -.187E-03 0.107E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.630E-04 -.141E-03 -.554E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.422E-04 0.454E-03 0.133E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.176E-03 0.410E-03 -.445E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.122E-03 0.349E-03 0.844E-04
   -.884E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.302E-05 0.515E-04 -.143E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.858E-04 0.180E-03 -.510E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.185E-04 0.203E-03 0.683E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.125E-03 0.592E-03 -.198E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.601E-04 -.739E-04 0.655E-04
 -----------------------------------------------------------------------------------------------
   0.205E+00 -.141E+01 0.298E+00   0.284E-12 0.114E-12 0.114E-12   -.206E+00 0.140E+01 -.297E+00   0.930E-03 0.534E-02 -.216E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001759     -0.001537     -0.011590
      9.43321     11.41925      9.27415         0.002517      0.000577     -0.009406
     11.17089     10.08594     11.20853         0.002030     -0.001025     -0.005312
     10.78527      8.42036      8.15802        -0.003400     -0.004660      0.000648
      8.01872      8.65475     10.88428        -0.001004     -0.005019     -0.003168
      9.86849      6.77369     10.15149        -0.004369      0.002213      0.001398
      8.07026      8.11469      8.19945         0.000303     -0.001484      0.003544
     10.86514     11.27777      7.96453        -0.000006      0.004171      0.003933
      8.00020     11.50185     10.58801         0.002978      0.003295     -0.001152
      8.16183     11.64147      7.87079         0.003941     -0.002367      0.005767
      9.95015     13.20906      9.68152        -0.019067     -0.050287     -0.014268
     12.55294      9.92499      9.84746        -0.000914     -0.000023      0.005068
      9.73974     10.27033     12.51300         0.006418      0.002745      0.005866
     12.06613     11.59334     11.95741        -0.000802     -0.002663     -0.000349
     11.92096      8.63025     12.18368         0.001480      0.001334      0.003135
     11.54747      8.22380      7.30798         0.000989     -0.001594     -0.000800
      7.14898      8.59676     11.64736        -0.001234     -0.006842      0.002699
     10.13536      5.70649     10.51851        -0.000269     -0.003601     -0.005942
      7.27000      7.83882      7.40687        -0.006608      0.002286     -0.004553
     11.65402     11.33235      7.11781         0.002087      0.003781     -0.000268
      7.09587     11.68680     11.28807         0.000373      0.002306      0.003603
      7.39607     11.81042      7.01634         0.001003      0.004826      0.000134
     10.24505     14.30657      9.91004         0.008764      0.046718      0.006027
     13.48117      9.83841      9.15970         0.003111     -0.002431      0.003013
      9.00598     10.38922     13.40169        -0.001260      0.003913      0.005373
     12.63335     12.48466     12.43570        -0.000902      0.002564      0.000416
     12.38988      7.76207     12.79289         0.005600      0.002804      0.006183
 -----------------------------------------------------------------------------------
    total drift:                                0.000163     -0.000274      0.000051


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548147 eV

  energy  without entropy=     -215.53548147  energy(sigma->0) =     -215.53548147
 
 d Force =-0.1405959E-04[-0.347E-04, 0.656E-05]  d Energy =-0.1479301E-04 0.733E-06
 d Force = 0.1186031E+00[ 0.119E+00, 0.119E+00]  d Ewald  = 0.1186031E+00-0.544E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2343: real time    1.2376


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  32/ 81
  Displacement:        1/  2
  Total:              63/162
    WAVPRE:  cpu time    0.3375: real time    0.3396
    FEWALD:  cpu time    0.0015: real time    0.0015
    ORTHCH:  cpu time    0.2707: real time    0.2714
     LOOP+:  cpu time   53.7069: real time   53.8810


--------------------------------------- Iteration     65(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7697
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.6894: real time    3.6985
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.7956: real time    5.8116

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1439814E-05  (-0.2458678E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705355 magnetization 

 Broyden mixing:
  rms(total) = 0.21747E-02    rms(broyden)= 0.21724E-02
  rms(prec ) = 0.22372E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97460156
  -Hartree energ DENC   =    -33038.54801827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39275254
  PAW double counting   =     16386.68102305   -16390.08474012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.34948724
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548297 eV

  energy without entropy =     -215.53548297  energy(sigma->0) =     -215.53548297


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7761: real time    0.7811
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7387: real time    0.7405
  RMM-DIIS:  cpu time    3.6624: real time    3.6713
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.5341: real time    6.5531

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.9789946E-06  (-0.5938112E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706027 magnetization 

 Broyden mixing:
  rms(total) = 0.16952E-02    rms(broyden)= 0.16950E-02
  rms(prec ) = 0.17353E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1492
  1.1492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97460156
  -Hartree energ DENC   =    -33038.49885043
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39165987
  PAW double counting   =     16386.35128067   -16389.75674844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39581269
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548395 eV

  energy without entropy =     -215.53548395  energy(sigma->0) =     -215.53548395


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7756: real time    0.7816
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7382: real time    0.7404
  RMM-DIIS:  cpu time    3.4662: real time    3.4761
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8484: real time    0.8505
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.3368: real time    6.3583

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.1343473E-05  (-0.5901775E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704030 magnetization 

 Broyden mixing:
  rms(total) = 0.97282E-03    rms(broyden)= 0.97258E-03
  rms(prec ) = 0.10038E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5098
  0.7706  2.2489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97460156
  -Hartree energ DENC   =    -33038.48102593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39044801
  PAW double counting   =     16386.15912063   -16389.56382904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41318336
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548261 eV

  energy without entropy =     -215.53548261  energy(sigma->0) =     -215.53548261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7713
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    3.3768: real time    3.3862
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8481: real time    0.8505
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2402: real time    6.2610

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.1261629E-05  (-0.2892032E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707445 magnetization 

 Broyden mixing:
  rms(total) = 0.33116E-03    rms(broyden)= 0.33059E-03
  rms(prec ) = 0.37597E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2749
  2.2999  0.8696  0.6552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97460156
  -Hartree energ DENC   =    -33038.43928313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38970006
  PAW double counting   =     16385.86930164   -16389.27580445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45238254
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548134 eV

  energy without entropy =     -215.53548134  energy(sigma->0) =     -215.53548134


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7624: real time    0.7675
    SETDIJ:  cpu time    0.4687: real time    0.4702
    EDDIAG:  cpu time    0.7387: real time    0.7409
  RMM-DIIS:  cpu time    3.0133: real time    3.0214
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8483: real time    0.8508
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.8718: real time    5.8912

 eigenvalue-minimisations  :   159
 total energy-change (2. order) : 0.2033412E-06  (-0.7140349E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705199 magnetization 

 Broyden mixing:
  rms(total) = 0.17176E-03    rms(broyden)= 0.17069E-03
  rms(prec ) = 0.18830E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2255
  2.2342  1.3599  0.7803  0.5277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97460156
  -Hartree energ DENC   =    -33038.45035623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38988404
  PAW double counting   =     16385.86254999   -16389.26823498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44231104
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548114 eV

  energy without entropy =     -215.53548114  energy(sigma->0) =     -215.53548114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7617: real time    0.7667
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    2.2733: real time    2.2788
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8509
    MIXING:  cpu time    0.0223: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    5.1325: real time    5.1481

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.1063745E-06  (-0.9191957E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705348 magnetization 

 Broyden mixing:
  rms(total) = 0.90082E-04    rms(broyden)= 0.88029E-04
  rms(prec ) = 0.10004E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1978
  2.1466  1.7654  0.7718  0.7718  0.5333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97460156
  -Hartree energ DENC   =    -33038.44922946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38998173
  PAW double counting   =     16385.84028879   -16389.24608633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44342284
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548103 eV

  energy without entropy =     -215.53548103  energy(sigma->0) =     -215.53548103


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     65(   7)  ---------------------------------------


    POTLOK:  cpu time    0.7625: real time    0.7681
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7362: real time    0.7380
  RMM-DIIS:  cpu time    2.4072: real time    2.4136
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3935: real time    4.4089

 eigenvalue-minimisations  :   115
 total energy-change (2. order) :-0.2874003E-08  (-0.3527235E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705348 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97460156
  -Hartree energ DENC   =    -33038.44642038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38999573
  PAW double counting   =     16385.82299162   -16389.22892939
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44610570
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548104 eV

  energy without entropy =     -215.53548104  energy(sigma->0) =     -215.53548104


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2728       3 -85.2757       4 -62.1599       5 -62.1581
       6 -62.2172       7 -62.2192       8 -62.1567       9 -62.1533      10 -62.2123
      11 -62.2133      12 -62.1575      13 -62.1580      14 -62.2094      15 -62.2178
      16 -82.9723      17 -82.9711      18 -82.9357      19 -82.9369      20 -82.9668
      21 -82.9675      22 -82.9308      23 -82.9272      24 -82.9733      25 -82.9675
      26 -82.9290      27 -82.9348
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4894      2.00000
      2     -48.4740      2.00000
      3     -48.4717      2.00000
      4     -48.3147      2.00000
      5     -48.3122      2.00000
      6     -48.2560      2.00000
      7     -48.1901      2.00000
      8     -48.0606      2.00000
      9     -48.0517      2.00000
     10     -28.8826      2.00000
     11     -28.8772      2.00000
     12     -28.7726      2.00000
     13     -28.7693      2.00000
     14     -28.7645      2.00000
     15     -28.7617      2.00000
     16     -28.7437      2.00000
     17     -28.7397      2.00000
     18     -28.7319      2.00000
     19     -28.7301      2.00000
     20     -28.7285      2.00000
     21     -28.7208      2.00000
     22     -15.3672      2.00000
     23     -14.8581      2.00000
     24     -14.8550      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2640      2.00000
     28     -14.2608      2.00000
     29     -14.2089      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8728      2.00000
     33     -13.8699      2.00000
     34     -12.4632      2.00000
     35     -12.4460      2.00000
     36     -12.2828      2.00000
     37     -12.2812      2.00000
     38     -12.1524      2.00000
     39     -12.1494      2.00000
     40     -12.1464      2.00000
     41     -11.9673      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8194      2.00000
     46     -11.7689      2.00000
     47     -11.7665      2.00000
     48     -11.7592      2.00000
     49     -11.7444      2.00000
     50     -11.7103      2.00000
     51     -11.6781      2.00000
     52     -11.6752      2.00000
     53     -11.6496      2.00000
     54     -11.5883      2.00000
     55     -11.5790      2.00000
     56     -11.3563      2.00000
     57     -11.3533      2.00000
     58     -11.3357      2.00000
     59     -11.3161      2.00000
     60     -11.2409      2.00000
     61     -11.0916      2.00000
     62     -11.0723      2.00000
     63     -11.0377      2.00000
     64     -11.0361      2.00000
     65     -10.9308      2.00000
     66     -10.9261      2.00000
     67     -10.6711      2.00000
     68      -9.9771      2.00000
     69      -9.9673      2.00000
     70      -8.2207      2.00000
     71      -8.0979      2.00000
     72      -7.9814      2.00000
     73      -7.9709      2.00000
     74      -7.4816      2.00000
     75      -7.2174      2.00000
     76      -7.2080      2.00000
     77      -7.0225      2.00000
     78      -7.0194      2.00000
     79      -6.1563      2.00000
     80      -6.1457      2.00000
     81      -6.1168      2.00000
     82      -3.4008      0.00000
     83      -2.8174      0.00000
     84      -2.8113      0.00000
     85      -2.5883      0.00000
     86      -2.2449      0.00000
     87      -2.2091      0.00000
     88      -2.2071      0.00000
     89      -2.0758      0.00000
     90      -1.9627      0.00000
     91      -1.9576      0.00000
     92      -1.8713      0.00000
     93      -1.8603      0.00000
     94      -1.7968      0.00000
     95      -1.7364      0.00000
     96      -1.7294      0.00000
     97      -1.6574      0.00000
     98      -1.6547      0.00000
     99      -1.5719      0.00000
    100      -1.4663      0.00000
    101      -1.3164      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.477   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.518
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.141
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8481: real time    0.8506
    FORLOC:  cpu time    0.1445: real time    0.1449
    FORNL :  cpu time    3.5820: real time    3.5922
    STRESS:  cpu time   11.1914: real time   11.2224
    FORCOR:  cpu time    0.9029: real time    0.9054
    FORHAR:  cpu time    0.3170: real time    0.3182
    MIXING:  cpu time    0.0225: real time    0.0225
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.60302  7906.03088  6710.32949    47.97370   -19.47695   404.80470
  Hartree 11250.66013 11643.47813 10144.29944    73.18187   -57.65886   725.36120
  E(xc)    -741.38066  -743.56353  -741.59120    -0.17271     0.22508    -2.04120
  Local  -21224.66314-21724.18006-18970.21657  -126.32116    83.85283 -1191.05527
  n-local  -353.29831  -346.98344  -352.76093     0.53725    -0.59970     6.07294
  augment   305.53818   311.35282   306.13279     0.45379    -0.61158     5.34843
  Kinetic  2880.90874  2936.23919  2886.19416     4.34711    -5.73420    51.55268
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79334    -0.78731    -0.77414    -0.00015    -0.00338     0.04348
  in kB      -0.14763    -0.14651    -0.14405    -0.00003    -0.00063     0.00809
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.131E-03 -.366E-03 -.109E-03
   0.227E+03 -.564E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.777E+00 -.209E+01 0.102E+01   -.181E-03 -.630E-03 -.196E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.554E-01 -.178E+01   0.486E-03 -.380E-03 0.519E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.283E-03 -.767E-04 -.291E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.297E-03 -.352E-04 0.283E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.101E-03 -.353E-03 0.135E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.283E-03 -.103E-03 -.282E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.530E-04 -.340E-03 -.147E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.168E-03 -.335E-03 0.549E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.128E-03 -.340E-03 -.125E-03
   0.348E+01 -.261E+03 0.257E+02   -.762E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   -.419E-04 -.717E-03 -.169E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.165E-03 -.147E-03 -.126E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.249E-04 -.153E-03 0.174E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.108E-03 -.345E-03 0.128E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.802E-04 -.803E-04 0.937E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.115E-03 0.117E-04 -.878E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.852E-04 0.120E-04 0.114E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.533E-04 -.724E-05 0.598E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.558E-04 0.465E-04 -.633E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.757E-04 -.498E-03 -.188E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.229E-03 -.497E-03 0.895E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.151E-03 -.417E-03 -.146E-03
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.572E+02 -.119E+02   0.162E-04 -.810E-03 0.356E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.559E-04 -.179E-03 -.110E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.249E-04 -.228E-03 0.817E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.208E-03 -.651E-03 0.247E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.424E-05 0.241E-04 0.354E-05
 -----------------------------------------------------------------------------------------------
   0.185E+00 -.144E+01 0.282E+00   0.227E-12 0.227E-12 -.568E-13   -.185E+00 0.144E+01 -.283E+00   0.291E-05 -.760E-02 0.344E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001799     -0.002415     -0.011478
      9.43321     11.41925      9.27415         0.001601     -0.010306     -0.009953
     11.17089     10.08594     11.20853         0.001294     -0.001207     -0.006080
     10.78527      8.42036      8.15802        -0.003407     -0.004651      0.000515
      8.01872      8.65475     10.88428        -0.001147     -0.005000     -0.003166
      9.86849      6.77369     10.15149        -0.004227      0.002011      0.001527
      8.07026      8.11469      8.19945         0.000159     -0.001549      0.003402
     10.86514     11.27777      7.96453         0.001259      0.003704      0.002397
      8.00020     11.50185     10.58801         0.001417      0.003234     -0.000025
      8.16183     11.64147      7.87079         0.001931     -0.002452      0.003652
      9.95015     13.20806      9.68152         0.006098      0.049117      0.005423
     12.55294      9.92499      9.84746        -0.000246     -0.000308      0.004964
      9.73974     10.27033     12.51300         0.006230      0.002558      0.006603
     12.06613     11.59334     11.95741        -0.000033     -0.001715      0.000350
     11.92096      8.63025     12.18368         0.001632      0.001393      0.003295
     11.54747      8.22380      7.30798         0.000979     -0.001638     -0.000751
      7.14898      8.59676     11.64736        -0.001178     -0.006879      0.002678
     10.13536      5.70649     10.51851        -0.000374     -0.003395     -0.006051
      7.27000      7.83882      7.40687        -0.006498      0.002299     -0.004439
     11.65402     11.33235      7.11781         0.001376      0.003883      0.000601
      7.09587     11.68680     11.28807         0.001261      0.002243      0.002993
      7.39607     11.81042      7.01634         0.001772      0.005031      0.000945
     10.24505     14.30657      9.91004        -0.013802     -0.040400     -0.011506
     13.48117      9.83841      9.15970         0.002683     -0.002359      0.003231
      9.00598     10.38922     13.40169        -0.000998      0.003902      0.004924
     12.63335     12.48466     12.43570        -0.001377      0.001900      0.000005
     12.38988      7.76207     12.79289         0.005397      0.003000      0.005941
 -----------------------------------------------------------------------------------
    total drift:                                0.000250      0.000384      0.000027


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548104 eV

  energy  without entropy=     -215.53548104  energy(sigma->0) =     -215.53548104
 
 d Force = 0.5848896E-06[-0.491E-04, 0.503E-04]  d Energy =-0.4341709E-06 0.102E-05
 d Force =-0.2451765E+00[-0.245E+00,-0.245E+00]  d Ewald  =-0.2451765E+00 0.480E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2332: real time    1.2366


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  32/ 81
  Displacement:        2/  2
  Total:              64/162
    WAVPRE:  cpu time    0.3333: real time    0.3392
    FEWALD:  cpu time    0.0013: real time    0.0013
    ORTHCH:  cpu time    0.2679: real time    0.2690
     LOOP+:  cpu time   59.6548: real time   59.8459


--------------------------------------- Iteration     66(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7633: real time    0.7672
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.6918: real time    3.7008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.7950: real time    5.8112

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.8964653E-05  (-0.1153229E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708355 magnetization 

 Broyden mixing:
  rms(total) = 0.13575E-02    rms(broyden)= 0.13562E-02
  rms(prec ) = 0.13976E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86637258
  -Hartree energ DENC   =    -33038.29470191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39094502
  PAW double counting   =     16385.80603928   -16389.21194824
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49058225
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549000 eV

  energy without entropy =     -215.53549000  energy(sigma->0) =     -215.53549000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7633: real time    0.7689
    SETDIJ:  cpu time    0.4693: real time    0.4704
    EDDIAG:  cpu time    0.7373: real time    0.7391
  RMM-DIIS:  cpu time    3.5750: real time    3.5837
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4353: real time    6.4548

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1007367E-05  (-0.2217628E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708091 magnetization 

 Broyden mixing:
  rms(total) = 0.10417E-02    rms(broyden)= 0.10414E-02
  rms(prec ) = 0.10663E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3075
  1.3075

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86637258
  -Hartree energ DENC   =    -33038.32222827
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39159605
  PAW double counting   =     16385.99281091   -16389.39763651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46479128
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549101 eV

  energy without entropy =     -215.53549101  energy(sigma->0) =     -215.53549101


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7666: real time    0.7724
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7358: real time    0.7381
  RMM-DIIS:  cpu time    3.4631: real time    3.4724
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8527
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3239: real time    6.3449

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.1263834E-07  (-0.2939971E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709239 magnetization 

 Broyden mixing:
  rms(total) = 0.61405E-03    rms(broyden)= 0.61372E-03
  rms(prec ) = 0.63856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5212
  0.6910  2.3513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86637258
  -Hartree energ DENC   =    -33038.33396376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39239279
  PAW double counting   =     16386.13135675   -16389.53656036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45347453
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549102 eV

  energy without entropy =     -215.53549102  energy(sigma->0) =     -215.53549102


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7670: real time    0.7724
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    3.1889: real time    3.1966
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.0543: real time    6.0726

 eigenvalue-minimisations  :   175
 total energy-change (2. order) :-0.1372791E-06  (-0.1367829E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707610 magnetization 

 Broyden mixing:
  rms(total) = 0.22526E-03    rms(broyden)= 0.22444E-03
  rms(prec ) = 0.25215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2646
  2.3146  0.8959  0.5834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86637258
  -Hartree energ DENC   =    -33038.35543711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39283078
  PAW double counting   =     16386.30512291   -16389.70938190
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43338392
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549116 eV

  energy without entropy =     -215.53549116  energy(sigma->0) =     -215.53549116


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7686: real time    0.7737
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7370: real time    0.7388
  RMM-DIIS:  cpu time    2.5610: real time    2.5673
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    5.4260: real time    5.4425

 eigenvalue-minimisations  :   133
 total energy-change (2. order) : 0.1107073E-06  (-0.2738639E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708268 magnetization 

 Broyden mixing:
  rms(total) = 0.10832E-03    rms(broyden)= 0.10662E-03
  rms(prec ) = 0.11493E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2317
  2.2024  1.4665  0.7468  0.5111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86637258
  -Hartree energ DENC   =    -33038.35071007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39266607
  PAW double counting   =     16386.31192658   -16389.71639956
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43773216
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549105 eV

  energy without entropy =     -215.53549105  energy(sigma->0) =     -215.53549105


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     66(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7708: real time    0.7760
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7366: real time    0.7384
  RMM-DIIS:  cpu time    2.2967: real time    2.3023
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2905: real time    4.3044

 eigenvalue-minimisations  :   115
 total energy-change (2. order) :-0.4500180E-08  (-0.4613378E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708268 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86637258
  -Hartree energ DENC   =    -33038.34903192
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39258441
  PAW double counting   =     16386.32483592   -16389.72937697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43926057
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549105 eV

  energy without entropy =     -215.53549105  energy(sigma->0) =     -215.53549105


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2714       3 -85.2754       4 -62.1598       5 -62.1579
       6 -62.2170       7 -62.2190       8 -62.1557       9 -62.1528      10 -62.2112
      11 -62.2144      12 -62.1572      13 -62.1578      14 -62.2092      15 -62.2176
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9660
      21 -82.9671      22 -82.9298      23 -82.9331      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4709      2.00000
      4     -48.3144      2.00000
      5     -48.3111      2.00000
      6     -48.2554      2.00000
      7     -48.1894      2.00000
      8     -48.0603      2.00000
      9     -48.0506      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7643      2.00000
     15     -28.7612      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7370      2.00000
     19     -28.7300      2.00000
     20     -28.7277      2.00000
     21     -28.7262      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2637      2.00000
     28     -14.2603      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6762      2.00000
     53     -11.6502      2.00000
     54     -11.5893      2.00000
     55     -11.5788      2.00000
     56     -11.3571      2.00000
     57     -11.3540      2.00000
     58     -11.3355      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0366      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9669      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2071      2.00000
     77      -7.0218      2.00000
     78      -7.0187      2.00000
     79      -6.1559      2.00000
     80      -6.1454      2.00000
     81      -6.1165      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8110      0.00000
     85      -2.5878      0.00000
     86      -2.2443      0.00000
     87      -2.2087      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9617      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8594      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7285      0.00000
     97      -1.6571      0.00000
     98      -1.6542      0.00000
     99      -1.5713      0.00000
    100      -1.4663      0.00000
    101      -1.3160      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8494: real time    0.8519
    FORLOC:  cpu time    0.1448: real time    0.1452
    FORNL :  cpu time    3.5760: real time    3.5862
    STRESS:  cpu time   11.1553: real time   11.1865
    FORCOR:  cpu time    0.9022: real time    0.9048
    FORHAR:  cpu time    0.3178: real time    0.3185
    MIXING:  cpu time    0.0221: real time    0.0222
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.52764  7906.11830  6710.20923    47.98943   -19.43582   404.80790
  Hartree 11250.63695 11643.46689 10144.26127    73.16586   -57.60615   725.36786
  E(xc)    -741.38349  -743.56635  -741.59417    -0.17263     0.22483    -2.04123
  Local  -21224.55985-21724.21419-18970.05993  -126.30639    83.76050 -1191.06454
  n-local  -353.30623  -347.01164  -352.76736     0.53076    -0.60327     6.07175
  augment   305.53764   311.35585   306.13219     0.45447    -0.61132     5.34907
  Kinetic  2880.91792  2936.27099  2886.20659     4.35062    -5.72500    51.55433
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79074    -0.74147    -0.77349     0.01212     0.00377     0.04514
  in kB      -0.14714    -0.13797    -0.14393     0.00226     0.00070     0.00840
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.304E-03 -.573E-03 -.201E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.103E+01   -.250E-03 0.119E-02 -.506E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.494E-03 0.540E-03 0.555E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.169E-03 -.677E-04 -.194E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.218E-03 -.390E-07 0.176E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.470E-04 -.316E-03 0.792E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.197E-03 -.116E-03 -.173E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.910E+00 -.130E+02   0.974E-04 0.262E-03 -.581E-05
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.514E-04 0.329E-03 0.136E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.499E-04 0.261E-03 -.691E-05
   0.362E+01 -.261E+03 0.256E+02   -.777E+01 0.245E+03 -.288E+02   0.415E+01 0.156E+02 0.320E+01   0.261E-04 0.571E-03 0.175E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.192E-03 0.963E-04 -.918E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.131E-03 0.185E-03 0.190E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.757E-04 0.452E-03 0.788E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.119E-03 -.127E-03 0.151E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.693E-04 -.949E-04 -.725E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.950E-04 -.116E-04 0.713E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.958E-05 -.169E-03 0.244E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.799E-04 -.120E-03 -.510E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.322E-06 0.257E-03 0.169E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.141E-03 0.353E-03 0.467E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.406E-04 0.219E-03 0.106E-03
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.553E+02   -.154E+02 -.573E+02 -.119E+02   -.163E-03 -.172E-03 0.101E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.103E-03 0.934E-04 0.643E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.301E-04 0.205E-03 0.750E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.132E-03 0.461E-03 -.107E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.594E-04 -.567E-04 0.725E-04
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.141E+01 0.265E+00   0.568E-13 0.512E-12 -.341E-12   -.197E+00 0.141E+01 -.266E+00   -.571E-04 0.366E-02 0.126E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001623     -0.002054     -0.011612
      9.43321     11.41925      9.27415         0.002160     -0.004692     -0.007218
     11.17089     10.08594     11.20853         0.001726     -0.001239     -0.005582
     10.78527      8.42036      8.15802        -0.003353     -0.004574      0.000564
      8.01872      8.65475     10.88428        -0.001051     -0.004932     -0.003153
      9.86849      6.77369     10.15149        -0.004419      0.002189      0.001466
      8.07026      8.11469      8.19945         0.000226     -0.001575      0.003468
     10.86514     11.27777      7.96453        -0.000004      0.004714      0.003409
      8.00020     11.50185     10.58801         0.001783      0.002945     -0.000972
      8.16183     11.64147      7.87079         0.003718     -0.001841      0.005126
      9.95015     13.20856      9.68202        -0.008807     -0.010247     -0.010278
     12.55294      9.92499      9.84746        -0.000606     -0.000202      0.004936
      9.73974     10.27033     12.51300         0.006300      0.002593      0.006184
     12.06613     11.59334     11.95741        -0.000401     -0.002246      0.000026
     11.92096      8.63025     12.18368         0.001556      0.001445      0.003200
     11.54747      8.22380      7.30798         0.000964     -0.001607     -0.000759
      7.14898      8.59676     11.64736        -0.001235     -0.006889      0.002714
     10.13536      5.70649     10.51851        -0.000286     -0.003503     -0.006000
      7.27000      7.83882      7.40687        -0.006531      0.002343     -0.004468
     11.65402     11.33235      7.11781         0.001993      0.003683     -0.000043
      7.09587     11.68680     11.28807         0.000889      0.002338      0.003380
      7.39607     11.81042      7.01634         0.001029      0.004822      0.000249
     10.24505     14.30657      9.91004        -0.000162      0.011826      0.000715
     13.48117      9.83841      9.15970         0.002897     -0.002372      0.003143
      9.00598     10.38922     13.40169        -0.001146      0.003932      0.005198
     12.63335     12.48466     12.43570        -0.001113      0.002247      0.000238
     12.38988      7.76207     12.79289         0.005495      0.002898      0.006068
 -----------------------------------------------------------------------------------
    total drift:                                0.000245     -0.000256     -0.000071


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549105 eV

  energy  without entropy=     -215.53549105  energy(sigma->0) =     -215.53549105
 
 d Force = 0.8503699E-05[-0.103E-04, 0.273E-04]  d Energy = 0.1001286E-04-0.151E-05
 d Force = 0.1082290E+00[ 0.108E+00, 0.108E+00]  d Ewald  = 0.1082290E+00-0.200E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2384: real time    1.2422


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  33/ 81
  Displacement:        1/  2
  Total:              65/162
    WAVPRE:  cpu time    0.3157: real time    0.3492
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2694: real time    0.2701
     LOOP+:  cpu time   53.6230: real time   53.8268


--------------------------------------- Iteration     67(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7700: real time    0.7734
    SETDIJ:  cpu time    0.4698: real time    0.4710
     EDDAV:  cpu time    3.6952: real time    3.7042
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    5.8064: real time    5.8220

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.3261321E-05  (-0.1931728E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707294 magnetization 

 Broyden mixing:
  rms(total) = 0.10218E-02    rms(broyden)= 0.10208E-02
  rms(prec ) = 0.10517E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83742009
  -Hartree energ DENC   =    -33038.33553533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39226769
  PAW double counting   =     16386.33648912   -16389.74092664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42359476
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549431 eV

  energy without entropy =     -215.53549431  energy(sigma->0) =     -215.53549431


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7722: real time    0.7777
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7402: real time    0.7424
  RMM-DIIS:  cpu time    3.5268: real time    3.5370
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8478: real time    0.8502
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3950: real time    6.4164

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.8288844E-06  (-0.1750862E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707344 magnetization 

 Broyden mixing:
  rms(total) = 0.66394E-03    rms(broyden)= 0.66362E-03
  rms(prec ) = 0.68308E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5118
  1.5118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83742009
  -Hartree energ DENC   =    -33038.32753615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39204682
  PAW double counting   =     16386.31154641   -16389.71642215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43093567
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549514 eV

  energy without entropy =     -215.53549514  energy(sigma->0) =     -215.53549514


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7731: real time    0.7782
    SETDIJ:  cpu time    0.4679: real time    0.4694
    EDDIAG:  cpu time    0.7399: real time    0.7417
  RMM-DIIS:  cpu time    3.4200: real time    3.4295
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8484: real time    0.8508
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2888: real time    6.3093

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.4608009E-06  (-0.2294417E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706972 magnetization 

 Broyden mixing:
  rms(total) = 0.45729E-03    rms(broyden)= 0.45687E-03
  rms(prec ) = 0.48944E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4049
  2.2685  0.5413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83742009
  -Hartree energ DENC   =    -33038.32334916
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39169408
  PAW double counting   =     16386.25528166   -16389.66010757
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43482021
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549560 eV

  energy without entropy =     -215.53549560  energy(sigma->0) =     -215.53549560


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     67(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7702: real time    0.7760
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7398: real time    0.7420
  RMM-DIIS:  cpu time    2.9889: real time    2.9969
    ORTHCH:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.9862: real time    5.0034

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.3686728E-07  (-0.6510439E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706972 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83742009
  -Hartree energ DENC   =    -33038.31847939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39154538
  PAW double counting   =     16386.20146974   -16389.60657222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43926466
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549556 eV

  energy without entropy =     -215.53549556  energy(sigma->0) =     -215.53549556


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2723       3 -85.2752       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1565       9 -62.1527      10 -62.2123
      11 -62.2145      12 -62.1571      13 -62.1577      14 -62.2091      15 -62.2174
      16 -82.9721      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9666
      21 -82.9670      22 -82.9307      23 -82.9317      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4712      2.00000
      4     -48.3142      2.00000
      5     -48.3115      2.00000
      6     -48.2555      2.00000
      7     -48.1896      2.00000
      8     -48.0602      2.00000
      9     -48.0514      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7643      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7395      2.00000
     18     -28.7349      2.00000
     19     -28.7299      2.00000
     20     -28.7284      2.00000
     21     -28.7251      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8547      2.00000
     25     -14.3888      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2825      2.00000
     37     -12.2809      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6779      2.00000
     52     -11.6758      2.00000
     53     -11.6500      2.00000
     54     -11.5891      2.00000
     55     -11.5789      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0976      2.00000
     72      -7.9811      2.00000
     73      -7.9704      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2077      2.00000
     77      -7.0222      2.00000
     78      -7.0191      2.00000
     79      -6.1556      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4002      0.00000
     83      -2.8168      0.00000
     84      -2.8109      0.00000
     85      -2.5881      0.00000
     86      -2.2444      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0754      0.00000
     90      -1.9622      0.00000
     91      -1.9574      0.00000
     92      -1.8709      0.00000
     93      -1.8605      0.00000
     94      -1.7963      0.00000
     95      -1.7361      0.00000
     96      -1.7290      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5716      0.00000
    100      -1.4659      0.00000
    101      -1.3167      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8490: real time    0.8514
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5763: real time    3.5865
    STRESS:  cpu time   11.1730: real time   11.2044
    FORCOR:  cpu time    0.9035: real time    0.9060
    FORHAR:  cpu time    0.3178: real time    0.3186
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49857  7906.06495  6710.26269    47.99205   -19.49388   404.79881
  Hartree 11250.59682 11643.46554 10144.25301    73.18109   -57.71973   725.34544
  E(xc)    -741.38235  -743.56535  -741.59278    -0.17271     0.22537    -2.04112
  Local  -21224.49616-21724.17753-18970.10097  -126.33034    83.94637 -1191.02945
  n-local  -353.30322  -346.99895  -352.76613     0.53284    -0.60479     6.07137
  augment   305.53811   311.35317   306.13283     0.45438    -0.61073     5.34892
  Kinetic  2880.91805  2936.26125  2886.20004     4.34955    -5.73886    51.55080
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79149    -0.75823    -0.77263     0.00686     0.00376     0.04476
  in kB      -0.14728    -0.14109    -0.14377     0.00128     0.00070     0.00833
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.451E-03 -.449E-03 0.229E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.686E-03 -.576E-03 -.850E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.475E-04 -.104E-02 -.328E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.205E-03 0.516E-04 0.273E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.340E-03 -.792E-04 -.254E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.794E-04 0.433E-03 -.152E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.286E-03 0.104E-03 0.233E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.380E-03 -.976E-04 -.426E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.424E-03 -.202E-03 0.264E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.432E-03 0.138E-03 -.662E-03
   0.357E+01 -.261E+03 0.259E+02   -.771E+01 0.245E+03 -.291E+02   0.414E+01 0.156E+02 0.321E+01   0.416E-05 -.773E-03 -.115E-02
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.407E-03 -.649E-04 0.230E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.331E-03 -.262E-03 -.400E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.185E-03 -.697E-03 -.261E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.326E-03 0.382E-03 -.434E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.145E-03 0.146E-03 0.155E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.216E-03 -.480E-04 -.179E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.503E-04 0.268E-03 -.106E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.254E-03 0.174E-03 0.191E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.177E-03 0.845E-05 -.369E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.502E-04 -.242E-03 -.157E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.544E-03 0.180E-03 -.784E-03
   -.883E+02 -.632E+03 -.436E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.192E-03 0.409E-03 -.117E-02
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.343E-03 -.314E-05 0.534E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.120E-03 -.239E-03 -.231E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.104E-03 -.423E-03 -.341E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.225E-03 0.237E-03 -.293E-03
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.143E+01 0.320E+00   0.171E-12 0.341E-12 -.455E-12   -.193E+00 0.143E+01 -.313E+00   0.171E-03 -.266E-02 -.661E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001948     -0.001938     -0.011477
      9.43321     11.41925      9.27415         0.001995     -0.005066     -0.012050
     11.17089     10.08594     11.20853         0.001639     -0.000962     -0.005762
     10.78527      8.42036      8.15802        -0.003488     -0.004744      0.000631
      8.01872      8.65475     10.88428        -0.001052     -0.005093     -0.003232
      9.86849      6.77369     10.15149        -0.004244      0.002127      0.001380
      8.07026      8.11469      8.19945         0.000321     -0.001446      0.003557
     10.86514     11.27777      7.96453         0.001310      0.003159      0.002872
      8.00020     11.50185     10.58801         0.002557      0.003593     -0.000183
      8.16183     11.64147      7.87079         0.001963     -0.002986      0.004079
      9.95015     13.20856      9.68102        -0.003977      0.009445      0.001602
     12.55294      9.92499      9.84746        -0.000616     -0.000130      0.005140
      9.73974     10.27033     12.51300         0.006400      0.002694      0.006216
     12.06613     11.59334     11.95741        -0.000466     -0.002216     -0.000056
     11.92096      8.63025     12.18368         0.001499      0.001408      0.003148
     11.54747      8.22380      7.30798         0.001009     -0.001635     -0.000803
      7.14898      8.59676     11.64736        -0.001199     -0.006837      0.002674
     10.13536      5.70649     10.51851        -0.000323     -0.003521     -0.005967
      7.27000      7.83882      7.40687        -0.006628      0.002228     -0.004581
     11.65402     11.33235      7.11781         0.001511      0.003931      0.000353
      7.09587     11.68680     11.28807         0.000684      0.002208      0.003291
      7.39607     11.81042      7.01634         0.001856      0.004998      0.000963
     10.24505     14.30657      9.91004        -0.004980     -0.005758     -0.006291
     13.48117      9.83841      9.15970         0.002934     -0.002422      0.003087
      9.00598     10.38922     13.40169        -0.001131      0.003893      0.005134
     12.63335     12.48466     12.43570        -0.001161      0.002227      0.000184
     12.38988      7.76207     12.79289         0.005535      0.002845      0.006093
 -----------------------------------------------------------------------------------
    total drift:                                0.000303      0.000148      0.000439


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549556 eV

  energy  without entropy=     -215.53549556  energy(sigma->0) =     -215.53549556
 
 d Force = 0.4338267E-05[-0.160E-05, 0.103E-04]  d Energy = 0.4509639E-05-0.171E-06
 d Force = 0.2895247E-01[ 0.291E-01, 0.288E-01]  d Ewald  = 0.2895249E-01-0.185E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2429: real time    1.2467


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  33/ 81
  Displacement:        2/  2
  Total:              66/162
    WAVPRE:  cpu time    0.3317: real time    0.3393
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2689: real time    0.2696
     LOOP+:  cpu time   42.8144: real time   42.9692


--------------------------------------- Iteration     68(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7744: real time    0.7778
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.7137: real time    3.7228
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8287: real time    5.8444

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1062070E-04  (-0.1065129E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709716 magnetization 

 Broyden mixing:
  rms(total) = 0.10069E-02    rms(broyden)= 0.10059E-02
  rms(prec ) = 0.10393E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73425585
  -Hartree energ DENC   =    -33038.17710967
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39253987
  PAW double counting   =     16386.18074660   -16389.58596303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47834011
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548498 eV

  energy without entropy =     -215.53548498  energy(sigma->0) =     -215.53548498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7669: real time    0.7724
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7377: real time    0.7398
  RMM-DIIS:  cpu time    3.6662: real time    3.6766
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8493: real time    0.8518
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5277: real time    6.5495

 eigenvalue-minimisations  :   201
 total energy-change (2. order) :-0.7525196E-06  (-0.1993450E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709720 magnetization 

 Broyden mixing:
  rms(total) = 0.80419E-03    rms(broyden)= 0.80392E-03
  rms(prec ) = 0.82654E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0377
  1.0377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73425585
  -Hartree energ DENC   =    -33038.19764601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39312067
  PAW double counting   =     16386.32881733   -16389.73353619
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45888289
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548573 eV

  energy without entropy =     -215.53548573  energy(sigma->0) =     -215.53548573


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7723
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7377: real time    0.7400
  RMM-DIIS:  cpu time    3.4217: real time    3.4312
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8486: real time    0.8510
    MIXING:  cpu time    0.0223: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    6.2847: real time    6.3053

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.3166897E-06  (-0.1550887E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710039 magnetization 

 Broyden mixing:
  rms(total) = 0.46010E-03    rms(broyden)= 0.45969E-03
  rms(prec ) = 0.47731E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5044
  0.6855  2.3232

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73425585
  -Hartree energ DENC   =    -33038.20754539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39370150
  PAW double counting   =     16386.44835637   -16389.85326186
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44937739
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548541 eV

  energy without entropy =     -215.53548541  energy(sigma->0) =     -215.53548541


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7701
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7374: real time    0.7396
  RMM-DIIS:  cpu time    3.2704: real time    3.2796
    ORTHCH:  cpu time    0.0183: real time    0.0183
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8499: real time    0.8524
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    6.1306: real time    6.1515

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.4615140E-07  (-0.1121986E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709215 magnetization 

 Broyden mixing:
  rms(total) = 0.20534E-03    rms(broyden)= 0.20442E-03
  rms(prec ) = 0.22939E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2676
  2.4768  0.7493  0.5769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73425585
  -Hartree energ DENC   =    -33038.22477925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39424462
  PAW double counting   =     16386.64490110   -16390.04938206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43311114
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548537 eV

  energy without entropy =     -215.53548537  energy(sigma->0) =     -215.53548537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7703
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7372: real time    0.7393
  RMM-DIIS:  cpu time    2.5173: real time    2.5243
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8496: real time    0.8520
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.3784: real time    5.3966

 eigenvalue-minimisations  :   129
 total energy-change (2. order) : 0.1486078E-06  (-0.1762352E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709502 magnetization 

 Broyden mixing:
  rms(total) = 0.86805E-04    rms(broyden)= 0.84673E-04
  rms(prec ) = 0.93383E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2095
  2.2753  1.1898  0.8835  0.4894

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73425585
  -Hartree energ DENC   =    -33038.22304006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39415752
  PAW double counting   =     16386.66494195   -16390.06947410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43471189
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548522 eV

  energy without entropy =     -215.53548522  energy(sigma->0) =     -215.53548522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     68(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7710
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7384: real time    0.7406
  RMM-DIIS:  cpu time    2.2797: real time    2.2861
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2711: real time    4.2865

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.1446460E-07  (-0.7057672E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709502 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73425585
  -Hartree energ DENC   =    -33038.21995078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39403252
  PAW double counting   =     16386.66394249   -16390.06854366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43760713
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548520 eV

  energy without entropy =     -215.53548520  energy(sigma->0) =     -215.53548520


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2715       3 -85.2750       4 -62.1595       5 -62.1576
       6 -62.2167       7 -62.2186       8 -62.1559       9 -62.1524      10 -62.2114
      11 -62.2141      12 -62.1583      13 -62.1576      14 -62.2089      15 -62.2172
      16 -82.9720      17 -82.9705      18 -82.9352      19 -82.9364      20 -82.9662
      21 -82.9667      22 -82.9299      23 -82.9319      24 -82.9773      25 -82.9670
      26 -82.9286      27 -82.9342
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4732      2.00000
      3     -48.4706      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1891      2.00000
      8     -48.0599      2.00000
      9     -48.0506      2.00000
     10     -28.8844      2.00000
     11     -28.8774      2.00000
     12     -28.7758      2.00000
     13     -28.7695      2.00000
     14     -28.7650      2.00000
     15     -28.7614      2.00000
     16     -28.7434      2.00000
     17     -28.7392      2.00000
     18     -28.7356      2.00000
     19     -28.7298      2.00000
     20     -28.7278      2.00000
     21     -28.7255      2.00000
     22     -15.3664      2.00000
     23     -14.8574      2.00000
     24     -14.8543      2.00000
     25     -14.3884      2.00000
     26     -14.2674      2.00000
     27     -14.2636      2.00000
     28     -14.2602      2.00000
     29     -14.2083      2.00000
     30     -14.2059      2.00000
     31     -14.1847      2.00000
     32     -13.8728      2.00000
     33     -13.8694      2.00000
     34     -12.4632      2.00000
     35     -12.4461      2.00000
     36     -12.2828      2.00000
     37     -12.2808      2.00000
     38     -12.1525      2.00000
     39     -12.1497      2.00000
     40     -12.1465      2.00000
     41     -11.9671      2.00000
     42     -11.9398      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8199      2.00000
     46     -11.7690      2.00000
     47     -11.7670      2.00000
     48     -11.7589      2.00000
     49     -11.7445      2.00000
     50     -11.7100      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5894      2.00000
     55     -11.5787      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3178      2.00000
     60     -11.2414      2.00000
     61     -11.0922      2.00000
     62     -11.0726      2.00000
     63     -11.0384      2.00000
     64     -11.0365      2.00000
     65     -10.9318      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9773      2.00000
     69      -9.9669      2.00000
     70      -8.2198      2.00000
     71      -8.0973      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4808      2.00000
     75      -7.2165      2.00000
     76      -7.2070      2.00000
     77      -7.0216      2.00000
     78      -7.0186      2.00000
     79      -6.1553      2.00000
     80      -6.1450      2.00000
     81      -6.1162      2.00000
     82      -3.3999      0.00000
     83      -2.8164      0.00000
     84      -2.8104      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2063      0.00000
     89      -2.0749      0.00000
     90      -1.9616      0.00000
     91      -1.9572      0.00000
     92      -1.8707      0.00000
     93      -1.8596      0.00000
     94      -1.7960      0.00000
     95      -1.7357      0.00000
     96      -1.7284      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.146
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8536: real time    0.8556
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5803: real time    3.5890
    STRESS:  cpu time   11.1905: real time   11.2177
    FORCOR:  cpu time    0.9035: real time    0.9057
    FORHAR:  cpu time    0.3173: real time    0.3181
    MIXING:  cpu time    0.0220: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.57856  7905.99341  6710.15108    47.98167   -19.46088   404.74068
  Hartree 11250.63354 11643.41480 10144.18406    73.17300   -57.66555   725.35483
  E(xc)    -741.38520  -743.56802  -741.59553    -0.17268     0.22512    -2.04129
  Local  -21224.59109-21724.04983-18969.90889  -126.31179    83.85471 -1191.00663
  n-local  -353.31607  -347.00864  -352.77839     0.53284    -0.60516     6.08010
  augment   305.53775   311.35470   306.13396     0.45448    -0.61103     5.34969
  Kinetic  2880.93597  2936.27449  2886.21218     4.35011    -5.73183    51.55212
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76785    -0.75039    -0.76285     0.00763     0.00538     0.02951
  in kB      -0.14288    -0.13964    -0.14195     0.00142     0.00100     0.00549
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.261E-03 -.542E-03 0.124E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.134E-03 0.353E-03 0.133E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.102E-02 -.811E-04 0.631E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.368E-03 -.470E-04 -.674E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.857E-04 -.123E-04 0.163E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.147E-03 -.884E-04 0.594E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.626E-04 -.778E-04 -.691E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.486E-03 -.860E-05 -.170E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.210E-03 0.661E-04 0.278E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.201E-03 0.962E-04 -.219E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.166E-03 0.378E-03 0.208E-03
   -.250E+03 0.692E+01 0.538E+01   0.235E+03 -.558E+01 0.511E+01   0.143E+02 -.134E+01 -.105E+02   0.649E-03 -.379E-04 -.119E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.567E-04 0.122E-04 0.118E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.282E-03 0.481E-04 -.386E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.270E-03 -.193E-04 -.507E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.515E-03 0.197E-04 0.797E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.163E-04 0.105E-04 0.766E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.145E-03 0.248E-05 0.488E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.374E-04 -.690E-04 -.213E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.548E-03 -.556E-04 0.783E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.294E-04 0.495E-04 0.126E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.530E-04 0.700E-04 -.356E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.109E-03 -.437E-04 0.170E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.454E+01 0.362E+02   0.145E-03 0.361E-04 0.515E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.590E-04 0.214E-04 0.192E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.220E-03 -.101E-03 -.211E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.253E-03 0.130E-03 -.212E-03
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.142E+01 0.267E+00   0.625E-12 0.284E-12 -.568E-13   -.200E+00 0.142E+01 -.268E+00   0.514E-02 0.109E-03 0.157E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001643     -0.002212     -0.011662
      9.43321     11.41925      9.27415         0.002236     -0.004678     -0.009884
     11.17089     10.08594     11.20853         0.004806     -0.001116     -0.006115
     10.78527      8.42036      8.15802        -0.003861     -0.004407      0.001217
      8.01872      8.65475     10.88428        -0.000861     -0.004906     -0.003270
      9.86849      6.77369     10.15149        -0.004343      0.002458      0.001407
      8.07026      8.11469      8.19945         0.000277     -0.001503      0.003535
     10.86514     11.27777      7.96453         0.000134      0.003805      0.003832
      8.00020     11.50185     10.58801         0.002396      0.003145     -0.000646
      8.16183     11.64147      7.87079         0.002938     -0.002435      0.004749
      9.95015     13.20856      9.68152        -0.006491     -0.000794     -0.004415
     12.55344      9.92499      9.84746        -0.036760      0.002867      0.029314
      9.73974     10.27033     12.51300         0.007558      0.002415      0.004523
     12.06613     11.59334     11.95741        -0.000854     -0.002569     -0.000358
     11.92096      8.63025     12.18368         0.001190      0.001709      0.002737
     11.54747      8.22380      7.30798         0.001384     -0.001681     -0.001110
      7.14898      8.59676     11.64736        -0.001355     -0.006900      0.002806
     10.13536      5.70649     10.51851        -0.000255     -0.003723     -0.005934
      7.27000      7.83882      7.40687        -0.006655      0.002253     -0.004624
     11.65402     11.33235      7.11781         0.002158      0.003834     -0.000187
      7.09587     11.68680     11.28807         0.000676      0.002318      0.003388
      7.39607     11.81042      7.01634         0.001291      0.004963      0.000393
     10.24505     14.30657      9.91004        -0.002451      0.003284     -0.002762
     13.48117      9.83841      9.15970         0.034900     -0.005193     -0.019095
      9.00598     10.38922     13.40169        -0.001109      0.003923      0.005304
     12.63335     12.48466     12.43570        -0.000955      0.002516      0.000470
     12.38988      7.76207     12.79289         0.005648      0.002629      0.006385
 -----------------------------------------------------------------------------------
    total drift:                               -0.000166      0.000045      0.000074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548520 eV

  energy  without entropy=     -215.53548520  energy(sigma->0) =     -215.53548520
 
 d Force =-0.1004737E-04[-0.206E-04, 0.493E-06]  d Energy =-0.1035722E-04 0.310E-06
 d Force = 0.1031642E+00[ 0.103E+00, 0.103E+00]  d Ewald  = 0.1031642E+00 0.658E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2352: real time    1.2383


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  34/ 81
  Displacement:        1/  2
  Total:              67/162
    WAVPRE:  cpu time    0.3034: real time    0.4489
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2687: real time    0.2694
     LOOP+:  cpu time   53.7496: real time   54.0548


--------------------------------------- Iteration     69(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7687
    SETDIJ:  cpu time    0.4692: real time    0.4703
     EDDAV:  cpu time    3.6918: real time    3.7008
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8512: real time    0.8532
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    5.7986: real time    5.8142

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1722292E-06  (-0.2337788E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706276 magnetization 

 Broyden mixing:
  rms(total) = 0.17534E-02    rms(broyden)= 0.17518E-02
  rms(prec ) = 0.18068E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96969011
  -Hartree energ DENC   =    -33038.51928361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39249374
  PAW double counting   =     16386.67634469   -16390.08083637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37227948
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548539 eV

  energy without entropy =     -215.53548539  energy(sigma->0) =     -215.53548539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7749: real time    0.7806
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7406: real time    0.7428
  RMM-DIIS:  cpu time    3.7591: real time    3.7699
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8471: real time    0.8495
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.6301: real time    6.6524

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1739561E-05  (-0.5100377E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705762 magnetization 

 Broyden mixing:
  rms(total) = 0.14212E-02    rms(broyden)= 0.14210E-02
  rms(prec ) = 0.14580E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1297
  1.1297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96969011
  -Hartree energ DENC   =    -33038.49022770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39163611
  PAW double counting   =     16386.40761902   -16389.81265160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39993858
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548713 eV

  energy without entropy =     -215.53548713  energy(sigma->0) =     -215.53548713


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7701: real time    0.7759
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7398: real time    0.7421
  RMM-DIIS:  cpu time    3.6544: real time    3.6649
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8476: real time    0.8496
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    6.5212: real time    6.5430

 eigenvalue-minimisations  :   202
 total energy-change (2. order) : 0.1085191E-05  (-0.4214600E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705590 magnetization 

 Broyden mixing:
  rms(total) = 0.73826E-03    rms(broyden)= 0.73798E-03
  rms(prec ) = 0.76788E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5685
  0.7067  2.4303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96969011
  -Hartree energ DENC   =    -33038.47243981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39068849
  PAW double counting   =     16386.17719603   -16389.58193185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41707453
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548604 eV

  energy without entropy =     -215.53548604  energy(sigma->0) =     -215.53548604


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7612: real time    0.7657
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7397: real time    0.7415
  RMM-DIIS:  cpu time    3.5619: real time    3.5706
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8482: real time    0.8503
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.4198: real time    6.4381

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.6780647E-06  (-0.3003581E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706543 magnetization 

 Broyden mixing:
  rms(total) = 0.33105E-03    rms(broyden)= 0.33046E-03
  rms(prec ) = 0.37127E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2765
  2.4967  0.7554  0.5774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96969011
  -Hartree energ DENC   =    -33038.44885983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38994136
  PAW double counting   =     16385.85155144   -16389.25667687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43951710
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548537 eV

  energy without entropy =     -215.53548537  energy(sigma->0) =     -215.53548537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7597: real time    0.7647
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7401: real time    0.7424
  RMM-DIIS:  cpu time    2.8421: real time    2.8498
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8478: real time    0.8503
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.6992: real time    5.7178

 eigenvalue-minimisations  :   149
 total energy-change (2. order) : 0.3022215E-06  (-0.4452367E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706189 magnetization 

 Broyden mixing:
  rms(total) = 0.13781E-03    rms(broyden)= 0.13648E-03
  rms(prec ) = 0.15109E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2283
  2.2576  1.3186  0.8464  0.4906

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96969011
  -Hartree energ DENC   =    -33038.45209076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39009165
  PAW double counting   =     16385.83658433   -16389.24164039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43650551
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548506 eV

  energy without entropy =     -215.53548506  energy(sigma->0) =     -215.53548506


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     69(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7594: real time    0.7645
    SETDIJ:  cpu time    0.4688: real time    0.4703
    EDDIAG:  cpu time    0.7420: real time    0.7442
  RMM-DIIS:  cpu time    2.4031: real time    2.4098
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3920: real time    4.4076

 eigenvalue-minimisations  :   127
 total energy-change (2. order) :-0.5552283E-07  (-0.1769290E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706189 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.96969011
  -Hartree energ DENC   =    -33038.45704317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39029295
  PAW double counting   =     16385.84366672   -16389.24866013
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43181712
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548512 eV

  energy without entropy =     -215.53548512  energy(sigma->0) =     -215.53548512


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2720       3 -85.2756       4 -62.1599       5 -62.1582
       6 -62.2172       7 -62.2193       8 -62.1562       9 -62.1531      10 -62.2120
      11 -62.2147      12 -62.1562      13 -62.1578      14 -62.2095      15 -62.2178
      16 -82.9722      17 -82.9712      18 -82.9357      19 -82.9369      20 -82.9664
      21 -82.9674      22 -82.9305      23 -82.9325      24 -82.9687      25 -82.9674
      26 -82.9291      27 -82.9348
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4739      2.00000
      3     -48.4714      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0606      2.00000
      9     -48.0512      2.00000
     10     -28.8810      2.00000
     11     -28.8758      2.00000
     12     -28.7710      2.00000
     13     -28.7685      2.00000
     14     -28.7630      2.00000
     15     -28.7601      2.00000
     16     -28.7439      2.00000
     17     -28.7396      2.00000
     18     -28.7361      2.00000
     19     -28.7301      2.00000
     20     -28.7283      2.00000
     21     -28.7258      2.00000
     22     -15.3672      2.00000
     23     -14.8579      2.00000
     24     -14.8551      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2088      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8722      2.00000
     33     -13.8697      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2823      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1487      2.00000
     40     -12.1457      2.00000
     41     -11.9676      2.00000
     42     -11.9394      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7694      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6501      2.00000
     54     -11.5889      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3537      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0913      2.00000
     62     -11.0715      2.00000
     63     -11.0366      2.00000
     64     -11.0363      2.00000
     65     -10.9291      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9764      2.00000
     69      -9.9671      2.00000
     70      -8.2206      2.00000
     71      -8.0977      2.00000
     72      -7.9814      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2077      2.00000
     77      -7.0222      2.00000
     78      -7.0192      2.00000
     79      -6.1561      2.00000
     80      -6.1458      2.00000
     81      -6.1170      2.00000
     82      -3.4006      0.00000
     83      -2.8175      0.00000
     84      -2.8114      0.00000
     85      -2.5884      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2072      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7365      0.00000
     96      -1.7291      0.00000
     97      -1.6574      0.00000
     98      -1.6545      0.00000
     99      -1.5717      0.00000
    100      -1.4661      0.00000
    101      -1.3166      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.552   0.000   2.524
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8515: real time    0.8536
    FORLOC:  cpu time    0.1434: real time    0.1438
    FORNL :  cpu time    3.5755: real time    3.5842
    STRESS:  cpu time   11.1724: real time   11.1996
    FORCOR:  cpu time    0.9030: real time    0.9052
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.44753  7906.19004  6710.32091    47.99987   -19.46867   404.86606
  Hartree 11250.60175 11643.51095 10144.33027    73.17400   -57.66099   725.35729
  E(xc)    -741.38084  -743.56390  -741.59163    -0.17265     0.22508    -2.04105
  Local  -21224.46792-21724.33644-18970.25345  -126.32497    83.85286 -1191.08586
  n-local  -353.29326  -347.00159  -352.75507     0.53068    -0.60321     6.06293
  augment   305.53738   311.35377   306.13045     0.45439    -0.61108     5.34832
  Kinetic  2880.89968  2936.25719  2886.19431     4.35029    -5.73145    51.55320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81699    -0.75126    -0.78553     0.01161     0.00254     0.06088
  in kB      -0.15203    -0.13980    -0.14617     0.00216     0.00047     0.01133
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.524E-03 0.490E-03 -.253E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.474E-03 -.351E-03 -.156E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.558E-01 -.177E+01   -.133E-02 0.831E-04 -.762E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.609E-03 0.199E-04 0.124E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.104E-03 -.147E-04 -.249E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.236E-03 0.140E-03 -.903E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.114E-03 0.946E-04 0.142E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.688E-03 0.578E-04 0.195E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.217E-03 -.114E-04 -.323E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.186E-03 -.825E-04 0.245E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.253E-03 -.250E-03 -.929E-04
   -.250E+03 0.697E+01 0.577E+01   0.236E+03 -.564E+01 0.466E+01   0.143E+02 -.133E+01 -.104E+02   -.902E-03 0.491E-04 0.132E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.173E-03 0.239E-04 -.767E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.390E-03 0.124E-03 0.140E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.379E-03 -.630E-04 0.157E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.839E-03 -.971E-04 -.126E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.167E-04 -.382E-04 -.969E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.230E-03 -.996E-06 -.295E-06
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.574E-04 0.689E-04 0.530E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.874E-03 0.143E-03 -.101E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.316E-04 0.300E-04 -.139E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.838E-04 -.620E-04 0.997E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.217E-03 -.169E-04 -.348E-05
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.430E+02 -.268E+03   -.488E+02 0.453E+01 0.361E+02   -.240E-03 -.536E-04 -.776E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.149E-03 0.286E-04 0.316E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.390E-03 0.341E-03 0.333E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.394E-03 -.248E-03 0.370E-03
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.142E+01 0.314E+00   0.227E-12 0.284E-12 0.171E-12   -.189E+00 0.142E+01 -.312E+00   -.851E-02 0.406E-03 -.122E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001927     -0.001788     -0.011410
      9.43321     11.41925      9.27415         0.001915     -0.005053     -0.009489
     11.17089     10.08594     11.20853        -0.001327     -0.001125     -0.005247
     10.78527      8.42036      8.15802        -0.003011     -0.004892     -0.000011
      8.01872      8.65475     10.88428        -0.001284     -0.005108     -0.003083
      9.86849      6.77369     10.15149        -0.004288      0.001816      0.001490
      8.07026      8.11469      8.19945         0.000223     -0.001526      0.003462
     10.86514     11.27777      7.96453         0.001041      0.004067      0.002560
      8.00020     11.50185     10.58801         0.001983      0.003388     -0.000531
      8.16183     11.64147      7.87079         0.002915     -0.002399      0.004670
      9.95015     13.20856      9.68152        -0.006411     -0.000148     -0.004397
     12.55244      9.92499      9.84746         0.035412     -0.003178     -0.019152
      9.73974     10.27033     12.51300         0.005090      0.002890      0.007894
     12.06613     11.59334     11.95741        -0.000019     -0.001816      0.000352
     11.92096      8.63025     12.18368         0.001874      0.001051      0.003667
     11.54747      8.22380      7.30798         0.000597     -0.001559     -0.000462
      7.14898      8.59676     11.64736        -0.001067     -0.006822      0.002577
     10.13536      5.70649     10.51851        -0.000389     -0.003274     -0.006053
      7.27000      7.83882      7.40687        -0.006456      0.002341     -0.004363
     11.65402     11.33235      7.11781         0.001353      0.003826      0.000485
      7.09587     11.68680     11.28807         0.000987      0.002207      0.003187
      7.39607     11.81042      7.01634         0.001505      0.004895      0.000713
     10.24505     14.30657      9.91004        -0.002617      0.002827     -0.002801
     13.48117      9.83841      9.15970        -0.028985      0.000391      0.025231
      9.00598     10.38922     13.40169        -0.001156      0.003889      0.005012
     12.63335     12.48466     12.43570        -0.001321      0.001929     -0.000051
     12.38988      7.76207     12.79289         0.005362      0.003168      0.005749
 -----------------------------------------------------------------------------------
    total drift:                                0.000818     -0.000019     -0.000031


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548512 eV

  energy  without entropy=     -215.53548512  energy(sigma->0) =     -215.53548512
 
 d Force = 0.6737720E-06[-0.354E-04, 0.368E-04]  d Energy =-0.8369898E-07 0.757E-06
 d Force =-0.2354342E+00[-0.236E+00,-0.235E+00]  d Ewald  =-0.2354343E+00 0.134E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2302: real time    1.2332


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  34/ 81
  Displacement:        2/  2
  Total:              68/162
    WAVPRE:  cpu time    0.3230: real time    0.3438
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2696: real time    0.2702
     LOOP+:  cpu time   54.7783: real time   54.9583


--------------------------------------- Iteration     70(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7611: real time    0.7656
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.6997: real time    3.7087
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    5.7994: real time    5.8162

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.6820399E-05  (-0.1036525E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707643 magnetization 

 Broyden mixing:
  rms(total) = 0.91425E-03    rms(broyden)= 0.91317E-03
  rms(prec ) = 0.94048E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85469616
  -Hartree energ DENC   =    -33038.31175186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39100218
  PAW double counting   =     16385.82500290   -16389.23016978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46265699
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549188 eV

  energy without entropy =     -215.53549188  energy(sigma->0) =     -215.53549188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7619: real time    0.7674
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7354: real time    0.7376
  RMM-DIIS:  cpu time    3.5395: real time    3.5496
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8522
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3945: real time    6.4161

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.1209683E-05  (-0.1624722E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707482 magnetization 

 Broyden mixing:
  rms(total) = 0.70286E-03    rms(broyden)= 0.70255E-03
  rms(prec ) = 0.72037E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2192
  1.2192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85469616
  -Hartree energ DENC   =    -33038.32613943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39137552
  PAW double counting   =     16385.93986190   -16389.34471114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44896162
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549309 eV

  energy without entropy =     -215.53549309  energy(sigma->0) =     -215.53549309


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7709
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7368: real time    0.7390
  RMM-DIIS:  cpu time    3.1994: real time    3.2080
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8503: real time    0.8529
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.0601: real time    6.0802

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.1469380E-06  (-0.1271180E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708042 magnetization 

 Broyden mixing:
  rms(total) = 0.36454E-03    rms(broyden)= 0.36403E-03
  rms(prec ) = 0.37723E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5704
  0.7295  2.4113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85469616
  -Hartree energ DENC   =    -33038.33207230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39180079
  PAW double counting   =     16386.04786196   -16389.45304662
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44311874
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549324 eV

  energy without entropy =     -215.53549324  energy(sigma->0) =     -215.53549324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7694: real time    0.7745
    SETDIJ:  cpu time    0.4679: real time    0.4694
    EDDIAG:  cpu time    0.7390: real time    0.7412
  RMM-DIIS:  cpu time    3.0282: real time    3.0367
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8520
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8940: real time    5.9138

 eigenvalue-minimisations  :   167
 total energy-change (2. order) :-0.3688911E-06  (-0.6264859E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707102 magnetization 

 Broyden mixing:
  rms(total) = 0.15746E-03    rms(broyden)= 0.15629E-03
  rms(prec ) = 0.17380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2918
  2.5055  0.7505  0.6195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85469616
  -Hartree energ DENC   =    -33038.34390090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39209145
  PAW double counting   =     16386.19001579   -16389.59484549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43193613
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549361 eV

  energy without entropy =     -215.53549361  energy(sigma->0) =     -215.53549361


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     70(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7715: real time    0.7765
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7354: real time    0.7372
  RMM-DIIS:  cpu time    2.3705: real time    2.3763
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3645: real time    4.3783

 eigenvalue-minimisations  :   122
 total energy-change (2. order) : 0.4227331E-07  (-0.1026076E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707102 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85469616
  -Hartree energ DENC   =    -33038.34099664
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39202882
  PAW double counting   =     16386.19747149   -16389.60245872
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43462019
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549357 eV

  energy without entropy =     -215.53549357  energy(sigma->0) =     -215.53549357


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2719       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1561       9 -62.1528      10 -62.2118
      11 -62.2145      12 -62.1568      13 -62.1577      14 -62.2094      15 -62.2173
      16 -82.9720      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9664
      21 -82.9671      22 -82.9303      23 -82.9323      24 -82.9723      25 -82.9672
      26 -82.9290      27 -82.9343
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5938     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4711      2.00000
      4     -48.3143      2.00000
      5     -48.3114      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0602      2.00000
      9     -48.0510      2.00000
     10     -28.8821      2.00000
     11     -28.8768      2.00000
     12     -28.7721      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7613      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7360      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7259      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4003      0.00000
     83      -2.8170      0.00000
     84      -2.8108      0.00000
     85      -2.5880      0.00000
     86      -2.2444      0.00000
     87      -2.2090      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9620      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8600      0.00000
     94      -1.7964      0.00000
     95      -1.7360      0.00000
     96      -1.7289      0.00000
     97      -1.6570      0.00000
     98      -1.6544      0.00000
     99      -1.5715      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8479: real time    0.8505
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5744: real time    3.5846
    STRESS:  cpu time   11.1614: real time   11.1924
    FORCOR:  cpu time    0.9033: real time    0.9058
    FORHAR:  cpu time    0.3176: real time    0.3187
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50674  7906.09482  6710.24192    48.01019   -19.45041   404.80732
  Hartree 11250.61615 11643.46116 10144.26171    73.22593   -57.67233   725.35580
  E(xc)    -741.38294  -743.56579  -741.59345    -0.17295     0.22527    -2.04116
  Local  -21224.52453-21724.19352-18970.09319  -126.39755    83.85451 -1191.04783
  n-local  -353.30279  -347.00489  -352.76524     0.53442    -0.60465     6.07044
  augment   305.53752   311.35429   306.13219     0.45351    -0.61114     5.34909
  Kinetic  2880.91663  2936.26293  2886.20145     4.35518    -5.73661    51.55260
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79452    -0.75231    -0.77592     0.00872     0.00463     0.04627
  in kB      -0.14785    -0.13999    -0.14439     0.00162     0.00086     0.00861
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.757E-03 0.284E-03 0.336E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.886E-03 0.212E-03 0.468E-03
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.525E-01 -.178E+01   0.600E-03 0.802E-03 0.150E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.390E-03 0.110E-03 -.925E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.781E-04 0.753E-04 0.224E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.159E-03 -.202E-03 0.118E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.187E-03 -.830E-04 -.232E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.261E-03 0.174E-04 0.169E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.106E-03 0.466E-04 0.385E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.426E-04 0.793E-04 -.169E-04
   0.359E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.156E-03 -.408E-04 0.345E-04
   -.250E+03 0.677E+01 0.560E+01   0.235E+03 -.543E+01 0.486E+01   0.143E+02 -.134E+01 -.105E+02   0.108E-02 0.419E-03 -.382E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.404E-03 -.102E-04 -.223E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.335E-04 -.325E-03 -.317E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.126E-04 0.410E-03 -.320E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.392E-03 0.156E-03 0.430E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.306E-04 0.292E-04 0.109E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.678E-04 -.420E-04 0.156E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.454E-04 -.367E-04 -.678E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.370E-03 0.828E-05 0.248E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.578E-04 0.668E-04 0.296E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.982E-06 0.823E-04 -.447E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.150E-03 -.592E-04 0.796E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.431E+02 -.269E+03   -.488E+02 0.456E+01 0.361E+02   -.987E-03 0.614E-03 0.132E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.361E-04 0.451E-04 0.109E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.114E-03 -.160E-03 -.256E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.809E-04 0.261E-03 -.234E-03
 -----------------------------------------------------------------------------------------------
   0.188E+00 -.145E+01 0.291E+00   0.512E-12 0.000E+00 -.284E-12   -.193E+00 0.145E+01 -.293E+00   0.474E-02 0.276E-02 0.123E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001835     -0.001982     -0.011519
      9.43321     11.41925      9.27415         0.002077     -0.004862     -0.009679
     11.17089     10.08594     11.20853         0.001545      0.002270     -0.005564
     10.78527      8.42036      8.15802        -0.003217     -0.004653      0.000564
      8.01872      8.65475     10.88428        -0.000993     -0.005072     -0.003197
      9.86849      6.77369     10.15149        -0.004220      0.002227      0.001491
      8.07026      8.11469      8.19945         0.000212     -0.001530      0.003416
     10.86514     11.27777      7.96453         0.000609      0.003947      0.003038
      8.00020     11.50185     10.58801         0.002171      0.003199     -0.000563
      8.16183     11.64147      7.87079         0.002989     -0.002412      0.004743
      9.95015     13.20856      9.68152        -0.006468     -0.000363     -0.004441
     12.55294      9.92549      9.84746         0.002243     -0.005038      0.002799
      9.73974     10.27033     12.51300         0.006127      0.001874      0.006447
     12.06613     11.59334     11.95741        -0.000664     -0.002342      0.000675
     11.92096      8.63025     12.18368         0.001740      0.001146      0.002593
     11.54747      8.22380      7.30798         0.000931     -0.001573     -0.000671
      7.14898      8.59676     11.64736        -0.001247     -0.006836      0.002738
     10.13536      5.70649     10.51851        -0.000313     -0.003538     -0.005999
      7.27000      7.83882      7.40687        -0.006586      0.002278     -0.004544
     11.65402     11.33235      7.11781         0.001671      0.003866      0.000124
      7.09587     11.68680     11.28807         0.000848      0.002289      0.003284
      7.39607     11.81042      7.01634         0.001428      0.004921      0.000568
     10.24505     14.30657      9.91004        -0.002517      0.003050     -0.002763
     13.48117      9.83841      9.15970         0.000192     -0.000111      0.005120
      9.00598     10.38922     13.40169        -0.001087      0.004132      0.005106
     12.63335     12.48466     12.43570        -0.001154      0.002203      0.000027
     12.38988      7.76207     12.79289         0.005520      0.002912      0.006207
 -----------------------------------------------------------------------------------
    total drift:                               -0.000190     -0.000159      0.000203


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549357 eV

  energy  without entropy=     -215.53549357  energy(sigma->0) =     -215.53549357
 
 d Force = 0.7359845E-05[-0.140E-05, 0.161E-04]  d Energy = 0.8448114E-05-0.109E-05
 d Force = 0.1149940E+00[ 0.115E+00, 0.115E+00]  d Ewald  = 0.1149940E+00 0.104E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2422: real time    1.2456


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  35/ 81
  Displacement:        1/  2
  Total:              69/162
    WAVPRE:  cpu time    0.3172: real time    0.3440
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2688: real time    0.2695
     LOOP+:  cpu time   47.8174: real time   48.0517


--------------------------------------- Iteration     71(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7706: real time    0.7797
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.7114: real time    3.7205
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8208: real time    5.8422

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1256001E-05  (-0.1898471E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708072 magnetization 

 Broyden mixing:
  rms(total) = 0.89571E-03    rms(broyden)= 0.89455E-03
  rms(prec ) = 0.91814E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84908734
  -Hartree energ DENC   =    -33038.32792269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39208446
  PAW double counting   =     16386.19645609   -16389.60146596
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44211710
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549235 eV

  energy without entropy =     -215.53549235  energy(sigma->0) =     -215.53549235


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7771: real time    0.7831
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7418: real time    0.7440
  RMM-DIIS:  cpu time    3.5184: real time    3.5282
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8477: real time    0.8502
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3929: real time    6.4146

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.1024895E-05  (-0.1572671E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707910 magnetization 

 Broyden mixing:
  rms(total) = 0.57153E-03    rms(broyden)= 0.57116E-03
  rms(prec ) = 0.58554E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9843
  1.9843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84908734
  -Hartree energ DENC   =    -33038.33145814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39217353
  PAW double counting   =     16386.21948586   -16389.62430393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43886355
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549338 eV

  energy without entropy =     -215.53549338  energy(sigma->0) =     -215.53549338


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7755: real time    0.7807
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7434: real time    0.7456
  RMM-DIIS:  cpu time    3.2796: real time    3.2888
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8506
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1544: real time    6.1750

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.3929235E-06  (-0.1374144E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708251 magnetization 

 Broyden mixing:
  rms(total) = 0.23433E-03    rms(broyden)= 0.23354E-03
  rms(prec ) = 0.25368E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5451
  0.6957  2.3944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84908734
  -Hartree energ DENC   =    -33038.33287793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39232819
  PAW double counting   =     16386.25888821   -16389.66378067
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43752442
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549377 eV

  energy without entropy =     -215.53549377  energy(sigma->0) =     -215.53549377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     71(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7720: real time    0.7776
    SETDIJ:  cpu time    0.4692: real time    0.4704
    EDDIAG:  cpu time    0.7416: real time    0.7438
  RMM-DIIS:  cpu time    2.6638: real time    2.6711
    ORTHCH:  cpu time    0.0184: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6652: real time    4.6817

 eigenvalue-minimisations  :   139
 total energy-change (2. order) : 0.1263106E-07  (-0.3206540E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708251 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84908734
  -Hartree energ DENC   =    -33038.33521714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39234077
  PAW double counting   =     16386.27551554   -16389.68021962
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43538616
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549376 eV

  energy without entropy =     -215.53549376  energy(sigma->0) =     -215.53549376


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2715       3 -85.2753       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1572      13 -62.1577      14 -62.2088      15 -62.2177
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9321      24 -82.9733      25 -82.9672
      26 -82.9286      27 -82.9346
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4708      2.00000
      4     -48.3144      2.00000
      5     -48.3111      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0603      2.00000
      9     -48.0507      2.00000
     10     -28.8824      2.00000
     11     -28.8769      2.00000
     12     -28.7726      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7358      2.00000
     19     -28.7301      2.00000
     20     -28.7280      2.00000
     21     -28.7255      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8546      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0188      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1165      2.00000
     82      -3.4002      0.00000
     83      -2.8168      0.00000
     84      -2.8110      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2068      0.00000
     89      -2.0754      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7362      0.00000
     96      -1.7286      0.00000
     97      -1.6572      0.00000
     98      -1.6541      0.00000
     99      -1.5714      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8488: real time    0.8509
    FORLOC:  cpu time    0.1440: real time    0.1444
    FORNL :  cpu time    3.5758: real time    3.5845
    STRESS:  cpu time   11.1766: real time   11.2039
    FORCOR:  cpu time    0.9037: real time    0.9059
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.51933  7906.08875  6710.22980    47.97139   -19.47919   404.79954
  Hartree 11250.60974 11643.46963 10144.25297    73.12379   -57.65299   725.35829
  E(xc)    -741.38319  -743.56621  -741.59378    -0.17238     0.22495    -2.04119
  Local  -21224.52494-21724.19881-18970.07011  -126.24213    83.85185 -1191.04690
  n-local  -353.30628  -347.00524  -352.76778     0.52915    -0.60366     6.07253
  augment   305.53755   311.35393   306.13217     0.45536    -0.61096     5.34893
  Kinetic  2880.91872  2936.26727  2886.20402     4.34493    -5.72666    51.55257
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79038    -0.75200    -0.77402     0.01011     0.00335     0.04377
  in kB      -0.14708    -0.13993    -0.14403     0.00188     0.00062     0.00814
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.225E-03 0.949E-03 -.499E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.209E+01 0.102E+01   0.347E-03 0.470E-03 0.323E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.593E-01 -.178E+01   0.168E-03 0.219E-03 -.456E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.678E-03 0.435E-04 -.457E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.462E-03 0.143E-03 0.364E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.297E-03 -.860E-03 0.191E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.530E-03 -.134E-03 -.588E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.606E-03 0.255E-04 0.661E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.756E-03 0.372E-04 -.603E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.717E-03 -.147E-03 0.775E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.261E-03 -.114E-02 -.159E-03
   -.250E+03 0.712E+01 0.556E+01   0.235E+03 -.579E+01 0.491E+01   0.143E+02 -.133E+01 -.105E+02   0.476E-03 -.752E-03 -.326E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.131E-03 0.289E-03 -.138E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.611E-04 -.110E-03 -.155E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.209E-03 -.295E-04 -.664E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.437E-03 -.178E-04 0.685E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.231E-03 0.162E-04 0.141E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.235E-03 -.415E-03 0.584E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.199E-03 -.883E-04 -.237E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.480E-04 -.146E-03 0.242E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.288E-03 0.213E-04 -.236E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.280E-03 -.896E-04 0.302E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.136E-03 -.509E-03 -.749E-04
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.429E+02 -.269E+03   -.488E+02 0.450E+01 0.361E+02   0.671E-04 -.876E-03 0.137E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.395E-04 0.158E-03 -.614E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.107E-03 -.303E-03 -.217E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.298E-03 -.179E-03 -.183E-04
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.139E+01 0.289E+00   0.455E-12 0.284E-12 -.284E-12   -.199E+00 0.139E+01 -.288E+00   0.301E-02 -.342E-02 -.104E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001754     -0.002075     -0.011545
      9.43321     11.41925      9.27415         0.002054     -0.004828     -0.009713
     11.17089     10.08594     11.20853         0.001591     -0.004407     -0.005617
     10.78527      8.42036      8.15802        -0.003528     -0.004645      0.000540
      8.01872      8.65475     10.88428        -0.001119     -0.004917     -0.003142
      9.86849      6.77369     10.15149        -0.004307      0.001960      0.001473
      8.07026      8.11469      8.19945         0.000206     -0.001462      0.003452
     10.86514     11.27777      7.96453         0.000623      0.003931      0.003314
      8.00020     11.50185     10.58801         0.002342      0.003313     -0.000666
      8.16183     11.64147      7.87079         0.003014     -0.002412      0.004787
      9.95015     13.20856      9.68152        -0.006442     -0.000768     -0.004389
     12.55294      9.92449      9.84746        -0.003622      0.004804      0.007401
      9.73974     10.27033     12.51300         0.006595      0.003444      0.005993
     12.06613     11.59334     11.95741        -0.000232     -0.002219     -0.000785
     11.92096      8.63025     12.18368         0.001386      0.001675      0.003760
     11.54747      8.22380      7.30798         0.001006     -0.001662     -0.000896
      7.14898      8.59676     11.64736        -0.001200     -0.006887      0.002669
     10.13536      5.70649     10.51851        -0.000332     -0.003465     -0.006013
      7.27000      7.83882      7.40687        -0.006526      0.002274     -0.004480
     11.65402     11.33235      7.11781         0.001747      0.003815      0.000216
      7.09587     11.68680     11.28807         0.000769      0.002255      0.003317
      7.39607     11.81042      7.01634         0.001350      0.004921      0.000489
     10.24505     14.30657      9.91004        -0.002515      0.003147     -0.002762
     13.48117      9.83841      9.15970         0.005673     -0.004672      0.001052
      9.00598     10.38922     13.40169        -0.001173      0.003670      0.005184
     12.63335     12.48466     12.43570        -0.001087      0.002336      0.000417
     12.38988      7.76207     12.79289         0.005482      0.002874      0.005942
 -----------------------------------------------------------------------------------
    total drift:                                0.000128      0.000334      0.000184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549376 eV

  energy  without entropy=     -215.53549376  energy(sigma->0) =     -215.53549376
 
 d Force = 0.1169486E-06[-0.480E-05, 0.504E-05]  d Energy = 0.1914595E-06-0.745E-07
 d Force = 0.5608830E-02[ 0.579E-02, 0.543E-02]  d Ewald  = 0.5608822E-02 0.745E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2433: real time    1.2463


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  35/ 81
  Displacement:        2/  2
  Total:              70/162
    WAVPRE:  cpu time    0.3141: real time    0.3547
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   42.3578: real time   42.5259


--------------------------------------- Iteration     72(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7743: real time    0.7781
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.7050: real time    3.7143
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8549
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8202: real time    5.8366

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2947563E-05  (-0.1023643E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706563 magnetization 

 Broyden mixing:
  rms(total) = 0.92426E-03    rms(broyden)= 0.92350E-03
  rms(prec ) = 0.94904E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84950453
  -Hartree energ DENC   =    -33038.35961203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39173486
  PAW double counting   =     16386.27958736   -16389.68428878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41080229
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549082 eV

  energy without entropy =     -215.53549082  energy(sigma->0) =     -215.53549082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7774: real time    0.7822
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7348: real time    0.7366
  RMM-DIIS:  cpu time    3.5249: real time    3.5335
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8494: real time    0.8515
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3941: real time    6.4126

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.7560229E-06  (-0.1553841E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705938 magnetization 

 Broyden mixing:
  rms(total) = 0.74368E-03    rms(broyden)= 0.74340E-03
  rms(prec ) = 0.75943E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1927
  1.1927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84950453
  -Hartree energ DENC   =    -33038.35000172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39135819
  PAW double counting   =     16386.20001467   -16389.60514048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41961229
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549158 eV

  energy without entropy =     -215.53549158  energy(sigma->0) =     -215.53549158


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7748: real time    0.7801
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7354: real time    0.7375
  RMM-DIIS:  cpu time    3.2606: real time    3.2697
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8518
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.1290: real time    6.1494

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1455774E-06  (-0.1105728E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706257 magnetization 

 Broyden mixing:
  rms(total) = 0.37189E-03    rms(broyden)= 0.37138E-03
  rms(prec ) = 0.38086E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6391
  0.7939  2.4844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84950453
  -Hartree energ DENC   =    -33038.34006186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39083123
  PAW double counting   =     16386.11136321   -16389.51675406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42876001
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549143 eV

  energy without entropy =     -215.53549143  energy(sigma->0) =     -215.53549143


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     72(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7690: real time    0.7743
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7367: real time    0.7385
  RMM-DIIS:  cpu time    2.9000: real time    2.9079
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.8924: real time    4.9089

 eigenvalue-minimisations  :   159
 total energy-change (2. order) :-0.2350134E-07  (-0.4469616E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706257 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84950453
  -Hartree energ DENC   =    -33038.33247849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39050594
  PAW double counting   =     16385.99762895   -16389.40342720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43561071
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549146 eV

  energy without entropy =     -215.53549146  energy(sigma->0) =     -215.53549146


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2721       3 -85.2758       4 -62.1597       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1560       9 -62.1529      10 -62.2118
      11 -62.2144      12 -62.1569      13 -62.1578      14 -62.2098      15 -62.2182
      16 -82.9720      17 -82.9710      18 -82.9355      19 -82.9367      20 -82.9662
      21 -82.9671      22 -82.9303      23 -82.9322      24 -82.9706      25 -82.9675
      26 -82.9294      27 -82.9351
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4738      2.00000
      3     -48.4714      2.00000
      4     -48.3145      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0512      2.00000
     10     -28.8813      2.00000
     11     -28.8761      2.00000
     12     -28.7712      2.00000
     13     -28.7687      2.00000
     14     -28.7633      2.00000
     15     -28.7607      2.00000
     16     -28.7439      2.00000
     17     -28.7395      2.00000
     18     -28.7360      2.00000
     19     -28.7302      2.00000
     20     -28.7281      2.00000
     21     -28.7260      2.00000
     22     -15.3671      2.00000
     23     -14.8577      2.00000
     24     -14.8553      2.00000
     25     -14.3889      2.00000
     26     -14.2679      2.00000
     27     -14.2637      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2066      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4453      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1489      2.00000
     40     -12.1457      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5889      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3357      2.00000
     59     -11.3182      2.00000
     60     -11.2416      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0369      2.00000
     64     -11.0363      2.00000
     65     -10.9297      2.00000
     66     -10.9256      2.00000
     67     -10.6706      2.00000
     68      -9.9767      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0978      2.00000
     72      -7.9814      2.00000
     73      -7.9704      2.00000
     74      -7.4814      2.00000
     75      -7.2173      2.00000
     76      -7.2076      2.00000
     77      -7.0220      2.00000
     78      -7.0193      2.00000
     79      -6.1558      2.00000
     80      -6.1456      2.00000
     81      -6.1167      2.00000
     82      -3.4006      0.00000
     83      -2.8170      0.00000
     84      -2.8111      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2071      0.00000
     89      -2.0753      0.00000
     90      -1.9620      0.00000
     91      -1.9577      0.00000
     92      -1.8713      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7362      0.00000
     96      -1.7289      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4663      0.00000
    101      -1.3166      0.00000
    102      -1.1894      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.552   0.000   2.524
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8481: real time    0.8505
    FORLOC:  cpu time    0.1442: real time    0.1446
    FORNL :  cpu time    3.5751: real time    3.5854
    STRESS:  cpu time   11.1714: real time   11.2031
    FORCOR:  cpu time    0.9034: real time    0.9055
    FORHAR:  cpu time    0.3173: real time    0.3184
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.44804  7906.10367  6710.28658    47.99465   -19.46153   404.83623
  Hartree 11250.63643 11643.45744 10144.24439    73.17024   -57.66318   725.38827
  E(xc)    -741.38149  -743.56413  -741.59146    -0.17265     0.22512    -2.04135
  Local  -21224.50763-21724.19818-18970.11662  -126.31688    83.84987 -1191.10428
  n-local  -353.29179  -347.00111  -352.75905     0.53067    -0.60350     6.06526
  augment   305.53753   311.35483   306.13255     0.45458    -0.61108     5.34979
  Kinetic  2880.91257  2936.26047  2886.18760     4.35060    -5.73248    51.56155
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80764    -0.74832    -0.77731     0.01121     0.00321     0.05548
  in kB      -0.15029    -0.13925    -0.14464     0.00209     0.00060     0.01032
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.330E-03 -.763E-03 0.112E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.131E-03 -.123E-03 0.706E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.561E-01 -.177E+01   0.564E-03 -.321E-03 0.115E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.401E-03 -.125E-03 0.241E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.159E-03 -.725E-04 0.884E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.100E-03 0.278E-03 0.867E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.311E-04 -.724E-04 0.145E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.517E-03 -.541E-05 -.581E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.720E-03 -.740E-05 0.802E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.817E-03 0.200E-03 -.806E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.232E-03 0.106E-02 0.311E-03
   -.250E+03 0.696E+01 0.559E+01   0.236E+03 -.563E+01 0.485E+01   0.143E+02 -.133E+01 -.105E+02   -.200E-02 0.655E-03 0.208E-02
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.286E-03 -.200E-03 -.223E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.468E-03 -.576E-03 -.542E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.524E-03 0.571E-03 -.245E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.517E-03 -.164E-03 -.569E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.162E-03 0.101E-04 0.648E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.118E-03 0.216E-03 0.103E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.110E-04 -.329E-04 0.667E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.225E-03 0.157E-03 -.269E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.146E-03 -.500E-04 0.291E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.322E-03 0.907E-04 -.286E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.257E-04 0.321E-03 0.179E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.922E-03 0.362E-03 -.390E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.248E-03 -.141E-03 -.212E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.208E-03 0.120E-04 0.292E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.319E-03 0.121E-03 0.140E-03
 -----------------------------------------------------------------------------------------------
   0.175E+00 -.142E+01 0.274E+00   0.625E-12 0.284E-12 -.739E-12   -.171E+00 0.142E+01 -.278E+00   -.329E-02 0.140E-02 0.371E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001848     -0.001767     -0.011414
      9.43321     11.41925      9.27415         0.001989     -0.005064     -0.009519
     11.17089     10.08594     11.20853         0.002135     -0.001284     -0.002608
     10.78527      8.42036      8.15802        -0.002966     -0.004675      0.000269
      8.01872      8.65475     10.88428        -0.001158     -0.005031     -0.003234
      9.86849      6.77369     10.15149        -0.004372      0.002067      0.001355
      8.07026      8.11469      8.19945         0.000292     -0.001622      0.003529
     10.86514     11.27777      7.96453         0.001105      0.003883      0.002888
      8.00020     11.50185     10.58801         0.002125      0.003273     -0.000646
      8.16183     11.64147      7.87079         0.002872     -0.002312      0.004625
      9.95015     13.20856      9.68152        -0.006423     -0.000326     -0.004430
     12.55294      9.92499      9.84796         0.023676     -0.002585     -0.018796
      9.73974     10.27033     12.51300         0.004311      0.002901      0.007274
     12.06613     11.59334     11.95741        -0.000698     -0.001176      0.000614
     11.92096      8.63025     12.18368         0.001100      0.000585      0.004021
     11.54747      8.22380      7.30798         0.000769     -0.001498     -0.000439
      7.14898      8.59676     11.64736        -0.001179     -0.006843      0.002723
     10.13536      5.70649     10.51851        -0.000310     -0.003477     -0.005958
      7.27000      7.83882      7.40687        -0.006556      0.002341     -0.004470
     11.65402     11.33235      7.11781         0.001499      0.003767      0.000525
      7.09587     11.68680     11.28807         0.000858      0.002266      0.003316
      7.39607     11.81042      7.01634         0.001432      0.004897      0.000620
     10.24505     14.30657      9.91004        -0.002561      0.003032     -0.002755
     13.48117      9.83841      9.15970        -0.019522     -0.000288      0.021842
      9.00598     10.38922     13.40169        -0.000844      0.003876      0.005054
     12.63335     12.48466     12.43570        -0.001221      0.001748     -0.000080
     12.38988      7.76207     12.79289         0.005496      0.003312      0.005694
 -----------------------------------------------------------------------------------
    total drift:                                0.000515     -0.000215     -0.000304


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549146 eV

  energy  without entropy=     -215.53549146  energy(sigma->0) =     -215.53549146
 
 d Force =-0.2293967E-05[-0.107E-04, 0.610E-05]  d Energy =-0.2300985E-05 0.702E-08
 d Force =-0.4172087E-03[-0.394E-03,-0.440E-03]  d Ewald  =-0.4171969E-03-0.118E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2390: real time    1.2420


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  36/ 81
  Displacement:        1/  2
  Total:              71/162
    WAVPRE:  cpu time    0.3370: real time    0.3394
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2698: real time    0.2705
     LOOP+:  cpu time   42.5688: real time   42.6999


--------------------------------------- Iteration     73(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7696: real time    0.7729
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.7041: real time    3.7132
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8123: real time    5.8280

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.6081755E-05  (-0.2141385E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708839 magnetization 

 Broyden mixing:
  rms(total) = 0.15203E-02    rms(broyden)= 0.15194E-02
  rms(prec ) = 0.15611E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85438478
  -Hartree energ DENC   =    -33038.29585808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39164116
  PAW double counting   =     16385.99343214   -16389.39923512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47823575
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548535 eV

  energy without entropy =     -215.53548535  energy(sigma->0) =     -215.53548535


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7786: real time    0.7842
    SETDIJ:  cpu time    0.4687: real time    0.4702
    EDDIAG:  cpu time    0.7404: real time    0.7422
  RMM-DIIS:  cpu time    3.6032: real time    3.6135
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8476: real time    0.8501
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4781: real time    6.4998

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.1841716E-05  (-0.3856884E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710056 magnetization 

 Broyden mixing:
  rms(total) = 0.12422E-02    rms(broyden)= 0.12420E-02
  rms(prec ) = 0.12681E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1978
  1.1978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85438478
  -Hartree energ DENC   =    -33038.31321339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39238183
  PAW double counting   =     16386.14741722   -16389.55251160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46233155
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548719 eV

  energy without entropy =     -215.53548719  energy(sigma->0) =     -215.53548719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7782
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    3.5005: real time    3.5090
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8509
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3707: real time    6.3897

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.7282142E-06  (-0.2976162E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709346 magnetization 

 Broyden mixing:
  rms(total) = 0.62143E-03    rms(broyden)= 0.62110E-03
  rms(prec ) = 0.63570E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6665
  0.7958  2.5371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85438478
  -Hartree energ DENC   =    -33038.33220974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39333752
  PAW double counting   =     16386.30408836   -16389.70863511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44483779
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548647 eV

  energy without entropy =     -215.53548647  energy(sigma->0) =     -215.53548647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7691: real time    0.7715
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    3.1722: real time    3.1799
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8502
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.0375: real time    6.0527

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.2899105E-06  (-0.1113791E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709012 magnetization 

 Broyden mixing:
  rms(total) = 0.16553E-03    rms(broyden)= 0.16440E-03
  rms(prec ) = 0.17952E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3992
  2.3785  0.9096  0.9096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85438478
  -Hartree energ DENC   =    -33038.34588242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39392714
  PAW double counting   =     16386.50141340   -16389.90524753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43246706
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548618 eV

  energy without entropy =     -215.53548618  energy(sigma->0) =     -215.53548618


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     73(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7699: real time    0.7724
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    2.5423: real time    2.5485
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5390: real time    4.5506

 eigenvalue-minimisations  :   134
 total energy-change (2. order) : 0.7574999E-07  (-0.2184886E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709012 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85438478
  -Hartree energ DENC   =    -33038.34103527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39369571
  PAW double counting   =     16386.49762227   -16389.90152222
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43701688
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548610 eV

  energy without entropy =     -215.53548610  energy(sigma->0) =     -215.53548610


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2715       3 -85.2747       4 -62.1598       5 -62.1578
       6 -62.2169       7 -62.2189       8 -62.1561       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1575      13 -62.1575      14 -62.2085      15 -62.2168
      16 -82.9721      17 -82.9707      18 -82.9354      19 -82.9366      20 -82.9664
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9758      25 -82.9669
      26 -82.9283      27 -82.9340
 
 
 
 E-fermi :  -6.0211     XC(G=0):  -0.5954     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4705      2.00000
      4     -48.3141      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0506      2.00000
     10     -28.8838      2.00000
     11     -28.8773      2.00000
     12     -28.7746      2.00000
     13     -28.7696      2.00000
     14     -28.7648      2.00000
     15     -28.7615      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7357      2.00000
     19     -28.7298      2.00000
     20     -28.7280      2.00000
     21     -28.7254      2.00000
     22     -15.3665      2.00000
     23     -14.8576      2.00000
     24     -14.8541      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2638      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2059      2.00000
     31     -14.1848      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1525      2.00000
     39     -12.1496      2.00000
     40     -12.1466      2.00000
     41     -11.9671      2.00000
     42     -11.9397      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7589      2.00000
     49     -11.7445      2.00000
     50     -11.7100      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5894      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3180      2.00000
     60     -11.2414      2.00000
     61     -11.0920      2.00000
     62     -11.0725      2.00000
     63     -11.0381      2.00000
     64     -11.0366      2.00000
     65     -10.9312      2.00000
     66     -10.9260      2.00000
     67     -10.6712      2.00000
     68      -9.9770      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0971      2.00000
     72      -7.9807      2.00000
     73      -7.9701      2.00000
     74      -7.4808      2.00000
     75      -7.2167      2.00000
     76      -7.2072      2.00000
     77      -7.0219      2.00000
     78      -7.0185      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1165      2.00000
     82      -3.4000      0.00000
     83      -2.8169      0.00000
     84      -2.8108      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2063      0.00000
     89      -2.0754      0.00000
     90      -1.9618      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8598      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1886      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.146
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8520: real time    0.8544
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5746: real time    3.5848
    STRESS:  cpu time   11.1653: real time   11.1970
    FORCOR:  cpu time    0.9034: real time    0.9059
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.57830  7906.07978  6710.18509    47.98687   -19.46805   404.77062
  Hartree 11250.59818 11643.47320 10144.26917    73.17702   -57.66278   725.32425
  E(xc)    -741.38442  -743.56765  -741.59555    -0.17268     0.22509    -2.04099
  Local  -21224.54968-21724.19216-18970.04345  -126.32022    83.85707 -1190.98863
  n-local  -353.31766  -347.00933  -352.77450     0.53275    -0.60474     6.07777
  augment   305.53819   311.35408   306.13242     0.45426    -0.61101     5.34821
  Kinetic  2880.92324  2936.27077  2886.21874     4.34991    -5.73099    51.54371
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77515    -0.75262    -0.76939     0.00791     0.00457     0.03494
  in kB      -0.14424    -0.14005    -0.14317     0.00147     0.00085     0.00650
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.839E-04 0.696E-03 -.462E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.618E-03 0.106E-02 0.971E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.563E-01 -.178E+01   0.115E-03 0.160E-02 0.127E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.104E-02 0.132E-03 -.748E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.675E-03 0.184E-03 0.594E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.328E-03 -.104E-02 0.247E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.713E-03 -.186E-03 -.788E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.196E-03 0.123E-03 0.549E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.652E-03 0.113E-03 -.576E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.678E-03 -.417E-04 0.664E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.115E-03 -.990E-03 -.225E-03
   -.249E+03 0.692E+01 0.557E+01   0.235E+03 -.558E+01 0.492E+01   0.143E+02 -.134E+01 -.105E+02   0.971E-03 0.115E-03 -.101E-02
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.230E-03 0.179E-03 -.154E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.259E-04 -.122E-03 -.422E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.219E-03 0.162E-03 -.233E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.797E-03 0.200E-03 -.139E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.272E-03 0.753E-04 0.142E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.157E-03 -.412E-03 -.313E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.205E-03 -.612E-04 -.250E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.404E-03 -.596E-04 0.334E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.226E-03 0.680E-04 -.244E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.244E-03 0.132E-05 0.220E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.175E-04 -.439E-03 -.176E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.454E+01 0.361E+02   -.133E-02 0.272E-03 0.808E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.201E-04 0.114E-03 -.635E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.162E-04 -.320E-03 -.564E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.189E-03 0.210E-03 -.405E-03
 -----------------------------------------------------------------------------------------------
   0.216E+00 -.142E+01 0.305E+00   0.398E-12 0.171E-12 -.625E-12   -.220E+00 0.142E+01 -.302E+00   0.348E-02 0.164E-02 -.271E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001726     -0.002235     -0.011686
      9.43321     11.41925      9.27415         0.002128     -0.004685     -0.009874
     11.17089     10.08594     11.20853         0.001175     -0.001096     -0.008711
     10.78527      8.42036      8.15802        -0.003850     -0.004612      0.000898
      8.01872      8.65475     10.88428        -0.000967     -0.004970     -0.003130
      9.86849      6.77369     10.15149        -0.004212      0.002169      0.001577
      8.07026      8.11469      8.19945         0.000159     -0.001379      0.003399
     10.86514     11.27777      7.96453         0.000139      0.004000      0.003480
      8.00020     11.50185     10.58801         0.002296      0.003267     -0.000563
      8.16183     11.64147      7.87079         0.002995     -0.002503      0.004794
      9.95015     13.20856      9.68152        -0.006453     -0.000640     -0.004355
     12.55294      9.92499      9.84696        -0.024992      0.002249      0.028930
      9.73974     10.27033     12.51300         0.008323      0.002433      0.005192
     12.06613     11.59334     11.95741        -0.000167     -0.003277     -0.000646
     11.92096      8.63025     12.18368         0.001960      0.002292      0.002335
     11.54747      8.22380      7.30798         0.001225     -0.001722     -0.001128
      7.14898      8.59676     11.64736        -0.001260     -0.006869      0.002685
     10.13536      5.70649     10.51851        -0.000328     -0.003536     -0.006033
      7.27000      7.83882      7.40687        -0.006574      0.002233     -0.004547
     11.65402     11.33235      7.11781         0.001978      0.003896     -0.000206
      7.09587     11.68680     11.28807         0.000789      0.002281      0.003276
      7.39607     11.81042      7.01634         0.001372      0.004964      0.000482
     10.24505     14.30657      9.91004        -0.002519      0.003120     -0.002789
     13.48117      9.83841      9.15970         0.025459     -0.004502     -0.015650
      9.00598     10.38922     13.40169        -0.001444      0.003947      0.005263
     12.63335     12.48466     12.43570        -0.001046      0.002766      0.000523
     12.38988      7.76207     12.79289         0.005539      0.002411      0.006483
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000041      0.000520


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548610 eV

  energy  without entropy=     -215.53548610  energy(sigma->0) =     -215.53548610
 
 d Force =-0.5067164E-05[-0.289E-04, 0.188E-04]  d Energy =-0.5357415E-05 0.290E-06
 d Force =-0.4880213E-02[-0.492E-02,-0.485E-02]  d Ewald  =-0.4880245E-02 0.318E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2376: real time    1.2414


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  36/ 81
  Displacement:        2/  2
  Total:              72/162
    WAVPRE:  cpu time    0.3304: real time    0.3399
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2691: real time    0.2698
     LOOP+:  cpu time   48.5586: real time   48.7093


--------------------------------------- Iteration     74(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7684: real time    0.7740
    SETDIJ:  cpu time    0.4680: real time    0.4695
     EDDAV:  cpu time    3.7024: real time    3.7127
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8526
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8090: real time    5.8289

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.4250687E-05  (-0.1076586E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707038 magnetization 

 Broyden mixing:
  rms(total) = 0.11668E-02    rms(broyden)= 0.11661E-02
  rms(prec ) = 0.11917E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.38409541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39252127
  PAW double counting   =     16386.50294234   -16389.90680572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39278114
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549043 eV

  energy without entropy =     -215.53549043  energy(sigma->0) =     -215.53549043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7745
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7344: real time    0.7366
  RMM-DIIS:  cpu time    3.5516: real time    3.5618
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8523
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4132: real time    6.4344

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.9728137E-06  (-0.2085316E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705307 magnetization 

 Broyden mixing:
  rms(total) = 0.10453E-02    rms(broyden)= 0.10451E-02
  rms(prec ) = 0.10613E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8990
  0.8990

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.36760712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39182596
  PAW double counting   =     16386.35641740   -16389.76091324
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40794264
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549140 eV

  energy without entropy =     -215.53549140  energy(sigma->0) =     -215.53549140


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7742
    SETDIJ:  cpu time    0.4683: real time    0.4698
    EDDIAG:  cpu time    0.7350: real time    0.7372
  RMM-DIIS:  cpu time    3.1967: real time    3.2056
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8538
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0604: real time    6.0804

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.2774977E-06  (-0.1262564E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706030 magnetization 

 Broyden mixing:
  rms(total) = 0.61594E-03    rms(broyden)= 0.61564E-03
  rms(prec ) = 0.62498E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6333
  0.8050  2.4616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.35182880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39107391
  PAW double counting   =     16386.22772496   -16389.63272717
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42246225
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549112 eV

  energy without entropy =     -215.53549112  energy(sigma->0) =     -215.53549112


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7663: real time    0.7714
    SETDIJ:  cpu time    0.4682: real time    0.4698
    EDDIAG:  cpu time    0.7354: real time    0.7376
  RMM-DIIS:  cpu time    3.1013: real time    3.1100
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8539
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.9628: real time    5.9828

 eigenvalue-minimisations  :   173
 total energy-change (2. order) :-0.1485423E-06  (-0.8843361E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706422 magnetization 

 Broyden mixing:
  rms(total) = 0.13919E-03    rms(broyden)= 0.13784E-03
  rms(prec ) = 0.15065E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3828
  2.4513  0.8486  0.8486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.33517360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39026014
  PAW double counting   =     16385.98136444   -16389.38713680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43753369
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549127 eV

  energy without entropy =     -215.53549127  energy(sigma->0) =     -215.53549127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     74(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7733
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7354: real time    0.7372
  RMM-DIIS:  cpu time    2.4575: real time    2.4635
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4482: real time    4.4616

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.2310117E-08  (-0.1241608E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.33792039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39047025
  PAW double counting   =     16385.97476538   -16389.38061753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43491720
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549127 eV

  energy without entropy =     -215.53549127  energy(sigma->0) =     -215.53549127


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2761       4 -62.1598       5 -62.1579
       6 -62.2170       7 -62.2190       8 -62.1562       9 -62.1527      10 -62.2118
      11 -62.2145      12 -62.1575      13 -62.1572      14 -62.2099      15 -62.2182
      16 -82.9722      17 -82.9708      18 -82.9355      19 -82.9367      20 -82.9665
      21 -82.9670      22 -82.9303      23 -82.9323      24 -82.9734      25 -82.9641
      26 -82.9293      27 -82.9350
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4739      2.00000
      3     -48.4714      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8819      2.00000
     11     -28.8754      2.00000
     12     -28.7720      2.00000
     13     -28.7691      2.00000
     14     -28.7625      2.00000
     15     -28.7600      2.00000
     16     -28.7439      2.00000
     17     -28.7395      2.00000
     18     -28.7360      2.00000
     19     -28.7301      2.00000
     20     -28.7281      2.00000
     21     -28.7260      2.00000
     22     -15.3671      2.00000
     23     -14.8577      2.00000
     24     -14.8553      2.00000
     25     -14.3889      2.00000
     26     -14.2679      2.00000
     27     -14.2636      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2066      2.00000
     31     -14.1852      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1489      2.00000
     40     -12.1456      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7595      2.00000
     49     -11.7449      2.00000
     50     -11.7104      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5889      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3357      2.00000
     59     -11.3182      2.00000
     60     -11.2416      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0369      2.00000
     64     -11.0364      2.00000
     65     -10.9296      2.00000
     66     -10.9256      2.00000
     67     -10.6706      2.00000
     68      -9.9767      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0979      2.00000
     72      -7.9815      2.00000
     73      -7.9704      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0193      2.00000
     79      -6.1558      2.00000
     80      -6.1456      2.00000
     81      -6.1167      2.00000
     82      -3.4006      0.00000
     83      -2.8170      0.00000
     84      -2.8111      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2071      0.00000
     89      -2.0753      0.00000
     90      -1.9620      0.00000
     91      -1.9577      0.00000
     92      -1.8713      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7362      0.00000
     96      -1.7289      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4663      0.00000
    101      -1.3166      0.00000
    102      -1.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.552   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.533   0.000   5.145
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8468: real time    0.8493
    FORLOC:  cpu time    0.1446: real time    0.1449
    FORNL :  cpu time    3.5760: real time    3.5862
    STRESS:  cpu time   11.1755: real time   11.2065
    FORCOR:  cpu time    0.9023: real time    0.9049
    FORHAR:  cpu time    0.3175: real time    0.3186
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.56432  7906.10654  6710.17227    47.99467   -19.47257   404.84496
  Hartree 11250.61107 11643.45899 10144.27959    73.17665   -57.65937   725.38893
  E(xc)    -741.38086  -743.56409  -741.59201    -0.17269     0.22507    -2.04131
  Local  -21224.57323-21724.20213-18970.06349  -126.32408    83.85451 -1191.11150
  n-local  -353.29582  -347.00083  -352.75394     0.53087    -0.60292     6.06468
  augment   305.53781   311.35497   306.13235     0.45452    -0.61122     5.34978
  Kinetic  2880.90076  2936.26029  2886.19755     4.35124    -5.73192    51.56103
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79726    -0.74756    -0.78898     0.01119     0.00157     0.05655
  in kB      -0.14836    -0.13911    -0.14682     0.00208     0.00029     0.01052
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.687E+00   -.976E-03 -.230E-03 -.110E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.970E-03 0.434E-04 -.115E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   0.195E-03 -.416E-04 -.234E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.383E-03 -.503E-04 0.360E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.387E-04 -.111E-03 -.474E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.123E-03 0.130E-03 -.185E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.209E-03 0.128E-03 0.191E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.381E-03 0.619E-04 0.727E-05
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.551E-04 0.848E-05 -.475E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.180E-03 -.105E-03 0.194E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.122E-03 -.132E-03 -.183E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.332E-03 -.597E-04 -.187E-03
   0.160E+02 -.269E+02 -.251E+03   -.484E+01 0.250E+02 0.238E+03   -.112E+02 0.189E+01 0.136E+02   -.113E-03 0.256E-04 0.116E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.764E-03 0.104E-02 0.532E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.652E-03 -.102E-02 0.682E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.256E-03 -.622E-04 -.511E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.622E-04 -.135E-03 -.454E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.450E-05 -.786E-06 -.591E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.102E-03 0.839E-04 0.950E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.253E-03 0.625E-04 -.725E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.578E-04 0.252E-04 -.470E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.983E-04 -.745E-04 0.114E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.163E-04 0.156E-04 -.816E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.124E-02 -.130E-03 -.700E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.748E-03 0.140E-03 0.975E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.515E-03 0.575E-03 0.277E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.447E-03 -.580E-03 0.358E-03
 -----------------------------------------------------------------------------------------------
   0.185E+00 -.142E+01 0.267E+00   0.398E-12 0.227E-12 -.568E-13   -.185E+00 0.142E+01 -.265E+00   0.400E-03 -.392E-03 -.230E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001582     -0.001785     -0.011600
      9.43321     11.41925      9.27415         0.002288     -0.005116     -0.009685
     11.17089     10.08594     11.20853         0.004816     -0.001081     -0.005374
     10.78527      8.42036      8.15802        -0.003508     -0.004672      0.000520
      8.01872      8.65475     10.88428        -0.001462     -0.004959     -0.002707
      9.86849      6.77369     10.15149        -0.004432      0.002049      0.001395
      8.07026      8.11469      8.19945         0.000270     -0.001629      0.003564
     10.86514     11.27777      7.96453         0.000517      0.003953      0.003099
      8.00020     11.50185     10.58801         0.001799      0.003300     -0.000136
      8.16183     11.64147      7.87079         0.002950     -0.002276      0.004757
      9.95015     13.20856      9.68152        -0.006553     -0.000386     -0.004450
     12.55294      9.92499      9.84746         0.000763     -0.000423      0.002870
      9.74024     10.27033     12.51300        -0.020078      0.006006      0.030957
     12.06613     11.59334     11.95741         0.000478     -0.001116     -0.000312
     11.92096      8.63025     12.18368         0.002249      0.000151      0.003081
     11.54747      8.22380      7.30798         0.001031     -0.001605     -0.000756
      7.14898      8.59676     11.64736        -0.000824     -0.006804      0.002408
     10.13536      5.70649     10.51851        -0.000296     -0.003462     -0.005991
      7.27000      7.83882      7.40687        -0.006522      0.002345     -0.004483
     11.65402     11.33235      7.11781         0.001775      0.003816      0.000194
      7.09587     11.68680     11.28807         0.001220      0.002165      0.003038
      7.39607     11.81042      7.01634         0.001443      0.004865      0.000590
     10.24505     14.30657      9.91004        -0.002521      0.003021     -0.002764
     13.48117      9.83841      9.15970         0.002713     -0.002349      0.003443
      9.00598     10.38922     13.40169         0.019866      0.000839     -0.017741
     12.63335     12.48466     12.43570        -0.001560      0.001691      0.000151
     12.38988      7.76207     12.79289         0.005161      0.003461      0.005933
 -----------------------------------------------------------------------------------
    total drift:                                0.000225      0.000047      0.000080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549127 eV

  energy  without entropy=     -215.53549127  energy(sigma->0) =     -215.53549127
 
 d Force = 0.5011451E-05[-0.860E-05, 0.186E-04]  d Energy = 0.5167985E-05-0.157E-06
 d Force = 0.4205501E-04[ 0.171E-04, 0.670E-04]  d Ewald  = 0.4206285E-04-0.784E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2376: real time    1.2411


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  37/ 81
  Displacement:        1/  2
  Total:              73/162
    WAVPRE:  cpu time    0.3380: real time    0.3404
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2699: real time    0.2705
     LOOP+:  cpu time   48.0295: real time   48.1885


--------------------------------------- Iteration     75(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7685: real time    0.7712
    SETDIJ:  cpu time    0.4682: real time    0.4698
     EDDAV:  cpu time    3.7045: real time    3.7146
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8543
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8133: real time    5.8302

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7369563E-05  (-0.2173914E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708533 magnetization 

 Broyden mixing:
  rms(total) = 0.15511E-02    rms(broyden)= 0.15502E-02
  rms(prec ) = 0.15942E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.29014027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39172306
  PAW double counting   =     16385.97830914   -16389.38410150
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47921848
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548390 eV

  energy without entropy =     -215.53548390  energy(sigma->0) =     -215.53548390


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7746: real time    0.7803
    SETDIJ:  cpu time    0.4692: real time    0.4704
    EDDIAG:  cpu time    0.7416: real time    0.7434
  RMM-DIIS:  cpu time    3.6859: real time    3.6961
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8530
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5609: real time    6.5825

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2013850E-05  (-0.4152268E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710305 magnetization 

 Broyden mixing:
  rms(total) = 0.13119E-02    rms(broyden)= 0.13118E-02
  rms(prec ) = 0.13391E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0332
  1.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.30707085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39243767
  PAW double counting   =     16386.13451017   -16389.53961357
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46369349
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548591 eV

  energy without entropy =     -215.53548591  energy(sigma->0) =     -215.53548591


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7708: real time    0.7763
    SETDIJ:  cpu time    0.4692: real time    0.4703
    EDDIAG:  cpu time    0.7412: real time    0.7434
  RMM-DIIS:  cpu time    3.5243: real time    3.5338
    ORTHCH:  cpu time    0.0197: real time    0.0198
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8725: real time    0.8749
    MIXING:  cpu time    0.0252: real time    0.0253
    --------------------------------------------
      LOOP:  cpu time    6.4230: real time    6.4439

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.7349117E-06  (-0.2679240E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709389 magnetization 

 Broyden mixing:
  rms(total) = 0.71117E-03    rms(broyden)= 0.71089E-03
  rms(prec ) = 0.72743E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6444
  0.7880  2.5009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.32554154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39330269
  PAW double counting   =     16386.28363414   -16389.68815840
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44666621
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548518 eV

  energy without entropy =     -215.53548518  energy(sigma->0) =     -215.53548518


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8420: real time    0.8475
    SETDIJ:  cpu time    0.4695: real time    0.4710
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    3.2838: real time    3.2933
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8527
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.2261: real time    6.2471

 eigenvalue-minimisations  :   185
 total energy-change (2. order) : 0.2511915E-06  (-0.1817111E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709417 magnetization 

 Broyden mixing:
  rms(total) = 0.22857E-03    rms(broyden)= 0.22774E-03
  rms(prec ) = 0.25248E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3321
  2.4838  0.7563  0.7563

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.33975696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39402763
  PAW double counting   =     16386.51323142   -16389.91717610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43375508
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548493 eV

  energy without entropy =     -215.53548493  energy(sigma->0) =     -215.53548493


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7705
    SETDIJ:  cpu time    0.4687: real time    0.4702
    EDDIAG:  cpu time    0.7429: real time    0.7450
  RMM-DIIS:  cpu time    2.6681: real time    2.6753
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8499: real time    0.8524
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    5.5358: real time    5.5543

 eigenvalue-minimisations  :   139
 total energy-change (2. order) : 0.1234584E-06  (-0.2654346E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709167 magnetization 

 Broyden mixing:
  rms(total) = 0.12314E-03    rms(broyden)= 0.12165E-03
  rms(prec ) = 0.13376E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2405
  2.2185  1.3885  0.8598  0.4950

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.33871421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39386795
  PAW double counting   =     16386.52250483   -16389.92628992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43479761
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548480 eV

  energy without entropy =     -215.53548480  energy(sigma->0) =     -215.53548480


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     75(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7707
    SETDIJ:  cpu time    0.4705: real time    0.4716
    EDDIAG:  cpu time    0.7395: real time    0.7417
  RMM-DIIS:  cpu time    2.3697: real time    2.3762
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3633: real time    4.3789

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.2032903E-07  (-0.1119670E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709167 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.33463244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39368948
  PAW double counting   =     16386.52049316   -16389.92434068
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43863845
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548478 eV

  energy without entropy =     -215.53548478  energy(sigma->0) =     -215.53548478


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2717       3 -85.2747       4 -62.1596       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1559       9 -62.1528      10 -62.2116
      11 -62.2143      12 -62.1570      13 -62.1582      14 -62.2085      15 -62.2169
      16 -82.9719      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9671      22 -82.9301      23 -82.9321      24 -82.9727      25 -82.9705
      26 -82.9283      27 -82.9340
 
 
 
 E-fermi :  -6.0211     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4706      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8832      2.00000
     11     -28.8780      2.00000
     12     -28.7736      2.00000
     13     -28.7696      2.00000
     14     -28.7662      2.00000
     15     -28.7615      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7357      2.00000
     19     -28.7298      2.00000
     20     -28.7280      2.00000
     21     -28.7254      2.00000
     22     -15.3665      2.00000
     23     -14.8576      2.00000
     24     -14.8541      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2638      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2059      2.00000
     31     -14.1848      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4462      2.00000
     36     -12.2827      2.00000
     37     -12.2808      2.00000
     38     -12.1524      2.00000
     39     -12.1496      2.00000
     40     -12.1467      2.00000
     41     -11.9671      2.00000
     42     -11.9397      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7589      2.00000
     49     -11.7445      2.00000
     50     -11.7100      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5894      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3180      2.00000
     60     -11.2414      2.00000
     61     -11.0921      2.00000
     62     -11.0726      2.00000
     63     -11.0381      2.00000
     64     -11.0366      2.00000
     65     -10.9313      2.00000
     66     -10.9260      2.00000
     67     -10.6713      2.00000
     68      -9.9770      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0971      2.00000
     72      -7.9807      2.00000
     73      -7.9701      2.00000
     74      -7.4808      2.00000
     75      -7.2166      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0185      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8169      0.00000
     84      -2.8108      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2063      0.00000
     89      -2.0754      0.00000
     90      -1.9618      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4658      0.00000
    101      -1.3160      0.00000
    102      -1.1886      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8484: real time    0.8504
    FORLOC:  cpu time    0.1439: real time    0.1446
    FORNL :  cpu time    3.5765: real time    3.5863
    STRESS:  cpu time   11.1783: real time   11.2097
    FORCOR:  cpu time    0.9028: real time    0.9054
    FORHAR:  cpu time    0.3175: real time    0.3182
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.46176  7906.07692  6710.29968    47.98688   -19.45698   404.76186
  Hartree 11250.62737 11643.46881 10144.23785    73.17051   -57.66664   725.32408
  E(xc)    -741.38499  -743.56762  -741.59496    -0.17265     0.22514    -2.04102
  Local  -21224.48734-21724.18456-18970.10032  -126.31284    83.85249 -1190.98181
  n-local  -353.31389  -347.00967  -352.77970     0.53267    -0.60540     6.07841
  augment   305.53797   311.35412   306.13274     0.45436    -0.61088     5.34823
  Kinetic  2880.93550  2936.27214  2886.20940     4.34916    -5.73147    51.54435
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78492    -0.75116    -0.75662     0.00809     0.00627     0.03411
  in kB      -0.14606    -0.13978    -0.14079     0.00151     0.00117     0.00635
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.227E-04 0.178E-03 0.340E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.346E-04 -.116E-03 0.345E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.559E-01 -.178E+01   -.419E-03 -.149E-04 0.147E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.682E-04 0.416E-04 0.619E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.540E-05 0.890E-04 0.256E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.773E-04 0.105E-03 0.548E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.188E-04 0.317E-04 0.693E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.602E-04 -.306E-04 0.516E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.423E-04 -.259E-04 0.298E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.221E-05 -.136E-04 0.537E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.785E-04 -.627E-04 0.858E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.211E-03 0.107E-04 0.108E-03
   0.159E+02 -.268E+02 -.251E+03   -.473E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.248E-03 0.205E-04 0.200E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.331E-03 -.133E-03 0.522E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.310E-03 0.162E-03 0.314E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.122E-03 0.287E-04 0.273E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.908E-04 0.179E-03 0.454E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.131E-03 0.705E-04 0.466E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.261E-04 0.172E-04 0.522E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.123E-03 -.204E-04 0.333E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.599E-04 -.580E-04 0.501E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.185E-04 -.592E-05 0.485E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.143E-03 -.584E-04 0.781E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.224E-03 0.661E-05 0.197E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.623E+01 -.468E+02   0.262E-03 -.453E-04 -.310E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.409E-03 -.151E-03 0.910E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.385E-03 0.193E-03 0.680E-04
 -----------------------------------------------------------------------------------------------
   0.207E+00 -.142E+01 0.312E+00   0.739E-12 0.114E-12 -.512E-12   -.204E+00 0.142E+01 -.316E+00   -.297E-02 0.398E-03 0.313E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001979     -0.002215     -0.011470
      9.43321     11.41925      9.27415         0.001879     -0.004607     -0.009654
     11.17089     10.08594     11.20853        -0.001426     -0.001152     -0.006078
     10.78527      8.42036      8.15802        -0.003372     -0.004629      0.000682
      8.01872      8.65475     10.88428        -0.000709     -0.005059     -0.003640
      9.86849      6.77369     10.15149        -0.004239      0.002248      0.001475
      8.07026      8.11469      8.19945         0.000266     -0.001399      0.003479
     10.86514     11.27777      7.96453         0.000654      0.003919      0.003273
      8.00020     11.50185     10.58801         0.002562      0.003225     -0.001040
      8.16183     11.64147      7.87079         0.002940     -0.002532      0.004704
      9.95015     13.20856      9.68152        -0.006367     -0.000582     -0.004345
     12.55294      9.92499      9.84746        -0.001832      0.000081      0.007007
      9.73924     10.27033     12.51300         0.032602     -0.000693     -0.018454
     12.06613     11.59334     11.95741        -0.001284     -0.003096      0.000364
     11.92096      8.63025     12.18368         0.000867      0.002424      0.003410
     11.54747      8.22380      7.30798         0.000982     -0.001635     -0.000831
      7.14898      8.59676     11.64736        -0.001600     -0.006919      0.002969
     10.13536      5.70649     10.51851        -0.000343     -0.003559     -0.005983
      7.27000      7.83882      7.40687        -0.006629      0.002237     -0.004536
     11.65402     11.33235      7.11781         0.001732      0.003841      0.000116
      7.09587     11.68680     11.28807         0.000428      0.002368      0.003542
      7.39607     11.81042      7.01634         0.001345      0.004977      0.000522
     10.24505     14.30657      9.91004        -0.002563      0.003125     -0.002771
     13.48117      9.83841      9.15970         0.003048     -0.002436      0.002819
      9.00598     10.38922     13.40169        -0.022042      0.006967      0.028015
     12.63335     12.48466     12.43570        -0.000743      0.002717      0.000251
     12.38988      7.76207     12.79289         0.005824      0.002387      0.006174
 -----------------------------------------------------------------------------------
    total drift:                                0.000568     -0.000006     -0.000141


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548478 eV

  energy  without entropy=     -215.53548478  energy(sigma->0) =     -215.53548478
 
 d Force =-0.6261829E-05[-0.326E-04, 0.201E-04]  d Energy =-0.6483293E-05 0.221E-06
 d Force = 0.4784109E-02[ 0.473E-02, 0.484E-02]  d Ewald  = 0.4784080E-02 0.294E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2367: real time    1.2401


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  37/ 81
  Displacement:        2/  2
  Total:              74/162
    WAVPRE:  cpu time    0.3366: real time    0.3389
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2704: real time    0.2711
     LOOP+:  cpu time   54.2617: real time   54.4352


--------------------------------------- Iteration     76(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7702: real time    0.7727
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.6991: real time    3.7081
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8526
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8081: real time    5.8229

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.9028052E-05  (-0.9964819E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708350 magnetization 

 Broyden mixing:
  rms(total) = 0.83787E-03    rms(broyden)= 0.83705E-03
  rms(prec ) = 0.85887E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83941653
  -Hartree energ DENC   =    -33038.34307495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39321250
  PAW double counting   =     16386.53876877   -16389.94257273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41962947
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549383 eV

  energy without entropy =     -215.53549383  energy(sigma->0) =     -215.53549383


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7710
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7440: real time    0.7458
  RMM-DIIS:  cpu time    3.5000: real time    3.5085
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3721: real time    6.3879

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.7826347E-06  (-0.1285588E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707738 magnetization 

 Broyden mixing:
  rms(total) = 0.64269E-03    rms(broyden)= 0.64237E-03
  rms(prec ) = 0.65586E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3575
  1.3575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83941653
  -Hartree energ DENC   =    -33038.33657223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39293140
  PAW double counting   =     16386.47886140   -16389.88297238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42554485
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549462 eV

  energy without entropy =     -215.53549462  energy(sigma->0) =     -215.53549462


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7721: real time    0.7740
    SETDIJ:  cpu time    0.4675: real time    0.4687
    EDDIAG:  cpu time    0.7428: real time    0.7446
  RMM-DIIS:  cpu time    3.1602: real time    3.1679
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8524: real time    0.8545
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0346: real time    6.0494

 eigenvalue-minimisations  :   171
 total energy-change (2. order) :-0.1062799E-06  (-0.9878068E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708156 magnetization 

 Broyden mixing:
  rms(total) = 0.29205E-03    rms(broyden)= 0.29141E-03
  rms(prec ) = 0.30005E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6298
  0.7865  2.4731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83941653
  -Hartree energ DENC   =    -33038.32757641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39246495
  PAW double counting   =     16386.40093472   -16389.80535986
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43376017
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549472 eV

  energy without entropy =     -215.53549472  energy(sigma->0) =     -215.53549472


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7729: real time    0.7748
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    2.7046: real time    2.7112
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.5788: real time    5.5924

 eigenvalue-minimisations  :   143
 total energy-change (2. order) :-0.1928784E-06  (-0.2788907E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708081 magnetization 

 Broyden mixing:
  rms(total) = 0.11221E-03    rms(broyden)= 0.11057E-03
  rms(prec ) = 0.12155E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3183
  2.4771  0.8040  0.6737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83941653
  -Hartree energ DENC   =    -33038.32380424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39227467
  PAW double counting   =     16386.32458961   -16389.72927442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43708258
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549491 eV

  energy without entropy =     -215.53549491  energy(sigma->0) =     -215.53549491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     76(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7743: real time    0.7761
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7429: real time    0.7447
  RMM-DIIS:  cpu time    2.2887: real time    2.2942
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.2919: real time    4.3024

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.4532922E-08  (-0.6603187E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708081 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83941653
  -Hartree energ DENC   =    -33038.32437701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39233028
  PAW double counting   =     16386.31963479   -16389.72436699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43651804
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549492 eV

  energy without entropy =     -215.53549492  energy(sigma->0) =     -215.53549492


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2718       3 -85.2753       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1561       9 -62.1528      10 -62.2118
      11 -62.2144      12 -62.1572      13 -62.1580      14 -62.2094      15 -62.2172
      16 -82.9720      17 -82.9708      18 -82.9353      19 -82.9365      20 -82.9663
      21 -82.9671      22 -82.9303      23 -82.9323      24 -82.9730      25 -82.9679
      26 -82.9289      27 -82.9343
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0509      2.00000
     10     -28.8824      2.00000
     11     -28.8771      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7647      2.00000
     15     -28.7614      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7359      2.00000
     19     -28.7298      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2675      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9307      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9770      2.00000
     69      -9.9669      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2169      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8170      0.00000
     84      -2.8107      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2089      0.00000
     88      -2.2066      0.00000
     89      -2.0753      0.00000
     90      -1.9619      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7359      0.00000
     96      -1.7288      0.00000
     97      -1.6570      0.00000
     98      -1.6543      0.00000
     99      -1.5714      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8490: real time    0.8510
    FORLOC:  cpu time    0.1441: real time    0.1445
    FORNL :  cpu time    3.5761: real time    3.5848
    STRESS:  cpu time   11.1793: real time   11.2065
    FORCOR:  cpu time    0.9024: real time    0.9046
    FORHAR:  cpu time    0.3175: real time    0.3182
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50448  7906.08599  6710.23774    48.00321   -19.44321   404.79563
  Hartree 11250.60927 11643.47194 10144.24926    73.16240   -57.61113   725.35736
  E(xc)    -741.38318  -743.56620  -741.59370    -0.17250     0.22484    -2.04120
  Local  -21224.50944-21724.19825-18970.07047  -126.31365    83.77339 -1191.04315
  n-local  -353.30633  -347.00513  -352.76889     0.53122    -0.60167     6.07293
  augment   305.53796   311.35442   306.13258     0.45438    -0.61198     5.34895
  Kinetic  2880.91933  2936.26906  2886.20455     4.34501    -5.72697    51.55285
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78922    -0.74948    -0.77023     0.01008     0.00327     0.04337
  in kB      -0.14686    -0.13947    -0.14333     0.00187     0.00061     0.00807
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.163E-03 0.131E-03 -.552E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.301E-04 0.474E-03 -.292E-03
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.525E-01 -.178E+01   0.517E-04 0.967E-03 0.152E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.190E-03 0.336E-04 -.239E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.207E-03 0.227E-04 -.637E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.863E-04 -.303E-03 -.192E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.176E-03 -.249E-04 -.234E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.168E-03 0.830E-04 0.111E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.164E-03 0.128E-03 -.303E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.193E-03 -.114E-05 0.168E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.476E-04 -.208E-03 -.712E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.217E-03 0.186E-04 -.265E-03
   0.159E+02 -.270E+02 -.251E+03   -.475E+01 0.251E+02 0.237E+03   -.112E+02 0.188E+01 0.136E+02   0.576E-03 0.404E-03 -.407E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.225E-03 0.287E-03 0.510E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.273E-03 -.165E-03 0.977E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.721E-04 0.501E-04 -.711E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.206E-03 -.184E-04 -.200E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.616E-04 -.117E-03 -.611E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.213E-04 0.250E-04 -.667E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.560E-04 0.409E-04 0.606E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.240E-04 0.160E-03 -.271E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.702E-04 0.129E-04 0.462E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.193E-04 -.108E-03 -.220E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.135E-04 0.346E-04 -.402E-04
   0.260E+03 -.759E+02 -.630E+03   -.299E+03 0.821E+02 0.677E+03   0.385E+02 -.619E+01 -.467E+02   -.601E-03 0.605E-03 0.934E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.202E-03 0.226E-03 0.240E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.250E-03 -.109E-03 0.130E-04
 -----------------------------------------------------------------------------------------------
   0.191E+00 -.145E+01 0.296E+00   0.171E-12 0.227E-12 -.341E-12   -.192E+00 0.145E+01 -.294E+00   0.101E-02 0.265E-02 -.148E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001805     -0.002001     -0.011541
      9.43321     11.41925      9.27415         0.002034     -0.004830     -0.009638
     11.17089     10.08594     11.20853         0.001560      0.002263     -0.005647
     10.78527      8.42036      8.15802        -0.003436     -0.004698      0.000633
      8.01872      8.65475     10.88428        -0.000923     -0.004970     -0.003146
      9.86849      6.77369     10.15149        -0.004254      0.002234      0.001488
      8.07026      8.11469      8.19945         0.000200     -0.001528      0.003422
     10.86514     11.27777      7.96453         0.000632      0.003859      0.003135
      8.00020     11.50185     10.58801         0.002255      0.003240     -0.000775
      8.16183     11.64147      7.87079         0.003023     -0.002407      0.004760
      9.95015     13.20856      9.68152        -0.006492     -0.000412     -0.004495
     12.55294      9.92499      9.84746        -0.000828     -0.000937      0.005241
      9.73974     10.27083     12.51300         0.009526     -0.002460      0.002391
     12.06613     11.59334     11.95741         0.000199     -0.002438     -0.000178
     11.92096      8.63025     12.18368         0.000862      0.001243      0.003399
     11.54747      8.22380      7.30798         0.001027     -0.001604     -0.000824
      7.14898      8.59676     11.64736        -0.001174     -0.006808      0.002782
     10.13536      5.70649     10.51851        -0.000320     -0.003540     -0.006005
      7.27000      7.83882      7.40687        -0.006581      0.002283     -0.004538
     11.65402     11.33235      7.11781         0.001714      0.003863      0.000172
      7.09587     11.68680     11.28807         0.000710      0.002301      0.003380
      7.39607     11.81042      7.01634         0.001426      0.004917      0.000570
     10.24505     14.30657      9.91004        -0.002522      0.003059     -0.002763
     13.48117      9.83841      9.15970         0.002933     -0.002166      0.003100
      9.00598     10.38922     13.40169        -0.004164      0.006417      0.008827
     12.63335     12.48466     12.43570        -0.001283      0.002242      0.000174
     12.38988      7.76207     12.79289         0.005681      0.002877      0.006076
 -----------------------------------------------------------------------------------
    total drift:                                0.000008     -0.000174      0.000359


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549492 eV

  energy  without entropy=     -215.53549492  energy(sigma->0) =     -215.53549492
 
 d Force = 0.9743941E-05[ 0.353E-05, 0.160E-04]  d Energy = 0.1013471E-04-0.391E-06
 d Force = 0.1014210E-01[ 0.102E-01, 0.101E-01]  d Ewald  = 0.1014211E-01-0.108E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2444: real time    1.2475


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  38/ 81
  Displacement:        1/  2
  Total:              75/162
    WAVPRE:  cpu time    0.3367: real time    0.3400
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   47.4321: real time   47.5519


--------------------------------------- Iteration     77(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7753: real time    0.7787
    SETDIJ:  cpu time    0.4683: real time    0.4695
     EDDAV:  cpu time    3.6931: real time    3.7021
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8083: real time    5.8239

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4013298E-05  (-0.1901923E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707592 magnetization 

 Broyden mixing:
  rms(total) = 0.90309E-03    rms(broyden)= 0.90195E-03
  rms(prec ) = 0.92575E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86436809
  -Hartree energ DENC   =    -33038.35892426
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39220715
  PAW double counting   =     16386.31693852   -16389.72165125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42681467
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549090 eV

  energy without entropy =     -215.53549090  energy(sigma->0) =     -215.53549090


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7756: real time    0.7779
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    3.5302: real time    3.5388
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4048: real time    6.4208

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.9987270E-06  (-0.1603896E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707565 magnetization 

 Broyden mixing:
  rms(total) = 0.58053E-03    rms(broyden)= 0.58016E-03
  rms(prec ) = 0.59475E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9664
  1.9664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86436809
  -Hartree energ DENC   =    -33038.35526660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39208096
  PAW double counting   =     16386.28005967   -16389.68483887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43028067
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549190 eV

  energy without entropy =     -215.53549190  energy(sigma->0) =     -215.53549190


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7744: real time    0.7763
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7372: real time    0.7390
  RMM-DIIS:  cpu time    3.2813: real time    3.2893
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8522: real time    0.8542
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1533: real time    6.1683

 eigenvalue-minimisations  :   182
 total energy-change (2. order) :-0.3827590E-06  (-0.1376319E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707471 magnetization 

 Broyden mixing:
  rms(total) = 0.22853E-03    rms(broyden)= 0.22771E-03
  rms(prec ) = 0.24674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5565
  0.7167  2.3962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86436809
  -Hartree energ DENC   =    -33038.35149932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39188275
  PAW double counting   =     16386.22560358   -16389.63037141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43386150
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549228 eV

  energy without entropy =     -215.53549228  energy(sigma->0) =     -215.53549228


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     77(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7717: real time    0.7735
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7388: real time    0.7406
  RMM-DIIS:  cpu time    2.6788: real time    2.6853
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6762: real time    4.6876

 eigenvalue-minimisations  :   138
 total energy-change (2. order) : 0.3546666E-07  (-0.3110051E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707471 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86436809
  -Hartree energ DENC   =    -33038.34989353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39187392
  PAW double counting   =     16386.20661339   -16389.61149163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43534801
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549225 eV

  energy without entropy =     -215.53549225  energy(sigma->0) =     -215.53549225


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2716       3 -85.2754       4 -62.1598       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1572      13 -62.1577      14 -62.2090      15 -62.2178
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9668
      26 -82.9287      27 -82.9347
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4737      2.00000
      3     -48.4709      2.00000
      4     -48.3145      2.00000
      5     -48.3112      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0604      2.00000
      9     -48.0508      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7640      2.00000
     15     -28.7612      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7358      2.00000
     19     -28.7301      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1491      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9670      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2073      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8111      0.00000
     85      -2.5880      0.00000
     86      -2.2444      0.00000
     87      -2.2088      0.00000
     88      -2.2069      0.00000
     89      -2.0754      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7964      0.00000
     95      -1.7362      0.00000
     96      -1.7286      0.00000
     97      -1.6573      0.00000
     98      -1.6542      0.00000
     99      -1.5715      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8490: real time    0.8511
    FORLOC:  cpu time    0.1440: real time    0.1443
    FORNL :  cpu time    3.5760: real time    3.5847
    STRESS:  cpu time   11.1773: real time   11.2045
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0214: real time    0.0215
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.52164  7906.09758  6710.23393    47.97837   -19.48641   404.81123
  Hartree 11250.62588 11643.45706 10144.27205    73.18621   -57.71206   725.35288
  E(xc)    -741.38272  -743.56555  -741.59330    -0.17283     0.22537    -2.04113
  Local  -21224.54747-21724.18983-18970.09742  -126.32480    83.93067 -1191.04723
  n-local  -353.30322  -347.00528  -352.76486     0.53231    -0.60662     6.07024
  augment   305.53780   311.35467   306.13241     0.45447    -0.61015     5.34910
  Kinetic  2880.91682  2936.26315  2886.20228     4.35542    -5.73665    51.55258
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79258    -0.74951    -0.77621     0.00915     0.00414     0.04765
  in kB      -0.14749    -0.13947    -0.14444     0.00170     0.00077     0.00887
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.284E-03 0.232E-03 -.365E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.533E-03 0.125E-02 -.245E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.594E-01 -.178E+01   0.666E-03 0.323E-03 -.120E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.792E-03 -.667E-05 -.867E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.804E-03 0.707E-05 0.687E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.274E-03 -.132E-02 0.410E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.882E-03 -.300E-03 -.898E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.377E-03 0.173E-03 0.447E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.466E-03 0.667E-04 -.640E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.535E-03 -.457E-04 0.523E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   -.104E-03 -.861E-03 -.249E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.134E+01 -.105E+02   0.636E-04 0.309E-03 -.937E-05
   0.160E+02 -.267E+02 -.251E+03   -.482E+01 0.248E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.544E-03 -.764E-03 -.587E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.388E-04 -.132E-03 -.246E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.149E-03 -.246E-04 0.351E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.319E-03 -.138E-04 -.354E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.262E-03 -.187E-03 0.846E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.125E-03 -.552E-03 0.195E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.315E-03 -.142E-03 -.327E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.153E-03 0.297E-04 0.232E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.500E-05 -.245E-04 -.418E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.223E-03 -.596E-04 0.200E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.727E-05 -.434E-03 -.213E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.294E-04 0.159E-03 0.209E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.823E+02 0.676E+03   0.385E+02 -.625E+01 -.467E+02   -.203E-03 -.846E-03 0.916E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.440E-04 -.218E-03 -.290E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.229E-03 -.270E-03 0.126E-03
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.139E+01 0.288E+00   0.625E-12 0.398E-12 -.455E-12   -.198E+00 0.139E+01 -.285E+00   0.158E-02 -.366E-02 -.278E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001753     -0.001960     -0.011522
      9.43321     11.41925      9.27415         0.002097     -0.004935     -0.009723
     11.17089     10.08594     11.20853         0.001629     -0.004415     -0.005596
     10.78527      8.42036      8.15802        -0.003340     -0.004609      0.000459
      8.01872      8.65475     10.88428        -0.001207     -0.005028     -0.003204
      9.86849      6.77369     10.15149        -0.004273      0.001830      0.001491
      8.07026      8.11469      8.19945         0.000158     -0.001494      0.003383
     10.86514     11.27777      7.96453         0.000561      0.004037      0.003240
      8.00020     11.50185     10.58801         0.002247      0.003288     -0.000496
      8.16183     11.64147      7.87079         0.002967     -0.002382      0.004756
      9.95015     13.20856      9.68152        -0.006447     -0.000667     -0.004374
     12.55294      9.92499      9.84746        -0.000351      0.000629      0.004765
      9.73974     10.26983     12.51300         0.002970      0.007852      0.010161
     12.06613     11.59334     11.95741        -0.001004     -0.001924      0.000145
     11.92096      8.63025     12.18368         0.002328      0.001390      0.003068
     11.54747      8.22380      7.30798         0.000947     -0.001626     -0.000739
      7.14898      8.59676     11.64736        -0.001274     -0.006890      0.002670
     10.13536      5.70649     10.51851        -0.000340     -0.003416     -0.006036
      7.27000      7.83882      7.40687        -0.006492      0.002288     -0.004444
     11.65402     11.33235      7.11781         0.001748      0.003806      0.000133
      7.09587     11.68680     11.28807         0.000928      0.002238      0.003279
      7.39607     11.81042      7.01634         0.001384      0.004912      0.000518
     10.24505     14.30657      9.91004        -0.002528      0.003101     -0.002767
     13.48117      9.83841      9.15970         0.002863     -0.002633      0.003149
      9.00598     10.38922     13.40169         0.001917      0.001394      0.001466
     12.63335     12.48466     12.43570        -0.001022      0.002212      0.000227
     12.38988      7.76207     12.79289         0.005287      0.003000      0.005995
 -----------------------------------------------------------------------------------
    total drift:                                0.000153      0.000341      0.000261


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549225 eV

  energy  without entropy=     -215.53549225  energy(sigma->0) =     -215.53549225
 
 d Force =-0.2696085E-05[-0.785E-05, 0.246E-05]  d Energy =-0.2671812E-05-0.243E-07
 d Force =-0.2495157E-01[-0.248E-01,-0.251E-01]  d Ewald  =-0.2495156E-01-0.110E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2416: real time    1.2446


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  38/ 81
  Displacement:        2/  2
  Total:              76/162
    WAVPRE:  cpu time    0.3377: real time    0.3400
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   42.3857: real time   42.5528


--------------------------------------- Iteration     78(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7753: real time    0.7779
    SETDIJ:  cpu time    0.4683: real time    0.4694
     EDDAV:  cpu time    3.7010: real time    3.7100
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8589: real time    0.8610
    MIXING:  cpu time    0.0280: real time    0.0281
    --------------------------------------------
      LOOP:  cpu time    5.8317: real time    5.8466

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3195262E-05  (-0.1076200E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709359 magnetization 

 Broyden mixing:
  rms(total) = 0.10247E-02    rms(broyden)= 0.10237E-02
  rms(prec ) = 0.10553E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.18550529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39272676
  PAW double counting   =     16386.20327166   -16389.60812561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46955826
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548909 eV

  energy without entropy =     -215.53548909  energy(sigma->0) =     -215.53548909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7840: real time    0.7863
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7370: real time    0.7388
  RMM-DIIS:  cpu time    3.5655: real time    3.5742
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4446: real time    6.4606

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.9105206E-06  (-0.1956560E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709680 magnetization 

 Broyden mixing:
  rms(total) = 0.81841E-03    rms(broyden)= 0.81815E-03
  rms(prec ) = 0.83968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1481
  1.1481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.20106341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39318310
  PAW double counting   =     16386.34295873   -16389.74758008
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45468999
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549000 eV

  energy without entropy =     -215.53549000  energy(sigma->0) =     -215.53549000


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7698: real time    0.7717
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7370: real time    0.7388
  RMM-DIIS:  cpu time    3.2053: real time    3.2131
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0717: real time    6.0865

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.3206333E-06  (-0.1507164E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709781 magnetization 

 Broyden mixing:
  rms(total) = 0.42562E-03    rms(broyden)= 0.42517E-03
  rms(prec ) = 0.44202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5618
  0.7196  2.4040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.21131186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39371795
  PAW double counting   =     16386.47046618   -16389.87525225
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44481135
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548968 eV

  energy without entropy =     -215.53548968  energy(sigma->0) =     -215.53548968


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     78(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7676
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7377: real time    0.7395
  RMM-DIIS:  cpu time    3.2946: real time    3.3027
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.2859: real time    5.2988

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.8538336E-07  (-0.9936190E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709781 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.22455120
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39412665
  PAW double counting   =     16386.64417173   -16390.04873301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43220540
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548959 eV

  energy without entropy =     -215.53548959  energy(sigma->0) =     -215.53548959


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2783       2 -85.2713       3 -85.2753       4 -62.1594       5 -62.1577
       6 -62.2167       7 -62.2186       8 -62.1557       9 -62.1526      10 -62.2114
      11 -62.2141      12 -62.1572      13 -62.1584      14 -62.2089      15 -62.2172
      16 -82.9718      17 -82.9708      18 -82.9353      19 -82.9364      20 -82.9661
      21 -82.9670      22 -82.9300      23 -82.9319      24 -82.9728      25 -82.9705
      26 -82.9285      27 -82.9342
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4884      2.00000
      2     -48.4731      2.00000
      3     -48.4706      2.00000
      4     -48.3139      2.00000
      5     -48.3109      2.00000
      6     -48.2550      2.00000
      7     -48.1891      2.00000
      8     -48.0599      2.00000
      9     -48.0505      2.00000
     10     -28.8833      2.00000
     11     -28.8781      2.00000
     12     -28.7739      2.00000
     13     -28.7696      2.00000
     14     -28.7664      2.00000
     15     -28.7614      2.00000
     16     -28.7435      2.00000
     17     -28.7393      2.00000
     18     -28.7356      2.00000
     19     -28.7299      2.00000
     20     -28.7278      2.00000
     21     -28.7255      2.00000
     22     -15.3664      2.00000
     23     -14.8574      2.00000
     24     -14.8543      2.00000
     25     -14.3884      2.00000
     26     -14.2674      2.00000
     27     -14.2636      2.00000
     28     -14.2602      2.00000
     29     -14.2083      2.00000
     30     -14.2059      2.00000
     31     -14.1847      2.00000
     32     -13.8727      2.00000
     33     -13.8694      2.00000
     34     -12.4632      2.00000
     35     -12.4460      2.00000
     36     -12.2827      2.00000
     37     -12.2807      2.00000
     38     -12.1524      2.00000
     39     -12.1496      2.00000
     40     -12.1466      2.00000
     41     -11.9671      2.00000
     42     -11.9397      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8199      2.00000
     46     -11.7690      2.00000
     47     -11.7670      2.00000
     48     -11.7589      2.00000
     49     -11.7445      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5894      2.00000
     55     -11.5787      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0921      2.00000
     62     -11.0726      2.00000
     63     -11.0383      2.00000
     64     -11.0365      2.00000
     65     -10.9317      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9772      2.00000
     69      -9.9668      2.00000
     70      -8.2198      2.00000
     71      -8.0973      2.00000
     72      -7.9807      2.00000
     73      -7.9699      2.00000
     74      -7.4807      2.00000
     75      -7.2165      2.00000
     76      -7.2070      2.00000
     77      -7.0215      2.00000
     78      -7.0187      2.00000
     79      -6.1553      2.00000
     80      -6.1450      2.00000
     81      -6.1162      2.00000
     82      -3.3999      0.00000
     83      -2.8163      0.00000
     84      -2.8104      0.00000
     85      -2.5875      0.00000
     86      -2.2441      0.00000
     87      -2.2084      0.00000
     88      -2.2063      0.00000
     89      -2.0748      0.00000
     90      -1.9616      0.00000
     91      -1.9572      0.00000
     92      -1.8707      0.00000
     93      -1.8596      0.00000
     94      -1.7960      0.00000
     95      -1.7357      0.00000
     96      -1.7284      0.00000
     97      -1.6568      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8491: real time    0.8512
    FORLOC:  cpu time    0.1451: real time    0.1454
    FORNL :  cpu time    3.5758: real time    3.5845
    STRESS:  cpu time   11.1649: real time   11.1921
    FORCOR:  cpu time    0.9035: real time    0.9057
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.43610  7905.99468  6710.29133    47.98296   -19.45041   404.73729
  Hartree 11250.54085 11643.40718 10144.26653    73.17548   -57.66352   725.35534
  E(xc)    -741.38509  -743.56816  -741.59592    -0.17271     0.22512    -2.04129
  Local  -21224.36248-21724.04596-18970.13287  -126.31631    83.84327 -1191.00365
  n-local  -353.31617  -347.00800  -352.77598     0.53304    -0.60543     6.07962
  augment   305.53809   311.35355   306.13124     0.45447    -0.61103     5.34983
  Kinetic  2880.92540  2936.27371  2886.22049     4.35052    -5.73101    51.55177
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78462    -0.75431    -0.75649     0.00746     0.00698     0.02891
  in kB      -0.14600    -0.14036    -0.14077     0.00139     0.00130     0.00538
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.129E-02 0.123E-02 -.497E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   -.167E-02 -.199E-02 -.487E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.561E-01 -.177E+01   -.110E-02 -.176E-03 -.425E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.144E-02 0.181E-03 0.117E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.109E-02 0.103E-03 -.961E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.551E-03 0.173E-02 -.500E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.134E-02 0.662E-03 0.143E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.857E-03 -.120E-03 0.469E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.587E-03 -.302E-03 -.287E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.602E-03 -.367E-03 0.826E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.391E-03 -.682E-03 -.636E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.952E-03 -.277E-03 -.104E-02
   0.158E+02 -.268E+02 -.251E+03   -.456E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.309E-02 0.896E-03 0.376E-02
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.736E-03 0.152E-02 0.120E-02
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.519E-03 -.140E-02 0.130E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.486E-03 0.343E-04 0.336E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.527E-03 0.322E-03 0.301E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.219E-03 0.544E-03 -.211E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.522E-03 0.294E-03 0.589E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.286E-03 -.149E-04 0.632E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.502E-03 -.235E-03 0.496E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.259E-03 -.162E-03 0.381E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.184E-03 -.125E-03 0.160E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.678E-03 -.164E-03 -.516E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.386E+02 -.623E+01 -.467E+02   0.574E-03 0.418E-03 0.384E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.491E-04 0.454E-03 0.787E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.856E-04 -.266E-03 0.727E-03
 -----------------------------------------------------------------------------------------------
   0.175E+00 -.142E+01 0.282E+00   0.114E-12 0.341E-12 -.398E-12   -.172E+00 0.142E+01 -.292E+00   -.272E-02 0.211E-02 0.960E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001904     -0.002291     -0.011346
      9.43321     11.41925      9.27415         0.001999     -0.004537     -0.009568
     11.17089     10.08594     11.20853         0.001328     -0.001193     -0.002738
     10.78527      8.42036      8.15802        -0.003552     -0.004483      0.000817
      8.01872      8.65475     10.88428        -0.000465     -0.004852     -0.003645
      9.86849      6.77369     10.15149        -0.004415      0.002584      0.001293
      8.07026      8.11469      8.19945         0.000419     -0.001501      0.003663
     10.86514     11.27777      7.96453         0.000451      0.003830      0.003430
      8.00020     11.50185     10.58801         0.002837      0.003022     -0.000985
      8.16183     11.64147      7.87079         0.003010     -0.002407      0.004817
      9.95015     13.20856      9.68152        -0.006491     -0.000909     -0.004414
     12.55294      9.92499      9.84746        -0.002341      0.000047      0.006092
      9.73974     10.27033     12.51350         0.031059     -0.001333     -0.027229
     12.06613     11.59334     11.95741        -0.000888     -0.002358     -0.000394
     11.92096      8.63025     12.18368         0.001207      0.001593      0.002729
     11.54747      8.22380      7.30798         0.001103     -0.001679     -0.000933
      7.14898      8.59676     11.64736        -0.001522     -0.006861      0.003045
     10.13536      5.70649     10.51851        -0.000260     -0.003739     -0.005875
      7.27000      7.83882      7.40687        -0.006725      0.002268     -0.004631
     11.65402     11.33235      7.11781         0.001856      0.003874      0.000020
      7.09587     11.68680     11.28807         0.000523      0.002341      0.003608
      7.39607     11.81042      7.01634         0.001270      0.004949      0.000441
     10.24505     14.30657      9.91004        -0.002500      0.003320     -0.002713
     13.48117      9.83841      9.15970         0.003047     -0.002398      0.003140
      9.00598     10.38922     13.40169        -0.023925      0.007602      0.034744
     12.63335     12.48466     12.43570        -0.000858      0.002443      0.000364
     12.38988      7.76207     12.79289         0.005735      0.002667      0.006267
 -----------------------------------------------------------------------------------
    total drift:                                0.000420     -0.000267     -0.000535


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548959 eV

  energy  without entropy=     -215.53548959  energy(sigma->0) =     -215.53548959
 
 d Force =-0.2637407E-05[-0.143E-04, 0.901E-05]  d Energy =-0.2655292E-05 0.179E-07
 d Force = 0.1310520E+00[ 0.131E+00, 0.131E+00]  d Ewald  = 0.1310520E+00 0.753E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2354: real time    1.2384


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  39/ 81
  Displacement:        1/  2
  Total:              77/162
    WAVPRE:  cpu time    0.3239: real time    0.3398
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2701: real time    0.2708
     LOOP+:  cpu time   42.9468: real time   43.0685


--------------------------------------- Iteration     79(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7708
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.7056: real time    3.7146
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8549
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8147: real time    5.8302

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7034949E-05  (-0.2297347E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706083 magnetization 

 Broyden mixing:
  rms(total) = 0.17268E-02    rms(broyden)= 0.17254E-02
  rms(prec ) = 0.17766E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.52038780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39258988
  PAW double counting   =     16386.65599513   -16390.06059841
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37208362
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548264 eV

  energy without entropy =     -215.53548264  energy(sigma->0) =     -215.53548264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7794: real time    0.7816
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7368: real time    0.7386
  RMM-DIIS:  cpu time    3.7030: real time    3.7121
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8522: real time    0.8543
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5792: real time    6.5956

 eigenvalue-minimisations  :   205
 total energy-change (2. order) :-0.1936478E-05  (-0.4993104E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705927 magnetization 

 Broyden mixing:
  rms(total) = 0.13725E-02    rms(broyden)= 0.13723E-02
  rms(prec ) = 0.14086E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1887
  1.1887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.49117239
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39172035
  PAW double counting   =     16386.38922750   -16389.79422267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40003955
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548458 eV

  energy without entropy =     -215.53548458  energy(sigma->0) =     -215.53548458


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7747
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7364: real time    0.7382
  RMM-DIIS:  cpu time    3.6612: real time    3.6701
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.5303: real time    6.5462

 eigenvalue-minimisations  :   202
 total energy-change (2. order) : 0.1122884E-05  (-0.4361155E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705570 magnetization 

 Broyden mixing:
  rms(total) = 0.69064E-03    rms(broyden)= 0.69034E-03
  rms(prec ) = 0.71913E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5636
  0.7140  2.4133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.47332341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39073150
  PAW double counting   =     16386.16453095   -16389.56912645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41729822
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548346 eV

  energy without entropy =     -215.53548346  energy(sigma->0) =     -215.53548346


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7645: real time    0.7664
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7361: real time    0.7379
  RMM-DIIS:  cpu time    3.5684: real time    3.5771
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.4301: real time    6.4458

 eigenvalue-minimisations  :   197
 total energy-change (2. order) : 0.7268391E-06  (-0.2574663E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706743 magnetization 

 Broyden mixing:
  rms(total) = 0.30040E-03    rms(broyden)= 0.29975E-03
  rms(prec ) = 0.33621E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2792
  2.4907  0.7181  0.6288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.44946701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39004337
  PAW double counting   =     16385.86980897   -16389.27490549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43996476
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548273 eV

  energy without entropy =     -215.53548273  energy(sigma->0) =     -215.53548273


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7625: real time    0.7644
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7371: real time    0.7389
  RMM-DIIS:  cpu time    2.8062: real time    2.8131
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.6660: real time    5.6798

 eigenvalue-minimisations  :   146
 total energy-change (2. order) : 0.2496890E-06  (-0.4004250E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706228 magnetization 

 Broyden mixing:
  rms(total) = 0.13896E-03    rms(broyden)= 0.13764E-03
  rms(prec ) = 0.15199E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2190
  2.2845  1.2425  0.8567  0.4924

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.45337057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39018565
  PAW double counting   =     16385.85618329   -16389.26114464
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43633840
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548248 eV

  energy without entropy =     -215.53548248  energy(sigma->0) =     -215.53548248


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     79(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7611: real time    0.7630
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    2.3477: real time    2.3534
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3312: real time    4.3418

 eigenvalue-minimisations  :   126
 total energy-change (2. order) :-0.3560854E-07  (-0.1596526E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706228 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.45779253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39037118
  PAW double counting   =     16385.86028593   -16389.26520798
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43214130
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548252 eV

  energy without entropy =     -215.53548252  energy(sigma->0) =     -215.53548252


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2720       3 -85.2756       4 -62.1600       5 -62.1581
       6 -62.2172       7 -62.2192       8 -62.1564       9 -62.1530      10 -62.2120
      11 -62.2147      12 -62.1573      13 -62.1567      14 -62.2095      15 -62.2177
      16 -82.9724      17 -82.9710      18 -82.9357      19 -82.9369      20 -82.9666
      21 -82.9672      22 -82.9305      23 -82.9325      24 -82.9732      25 -82.9630
      26 -82.9291      27 -82.9347
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4739      2.00000
      3     -48.4713      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0606      2.00000
      9     -48.0512      2.00000
     10     -28.8819      2.00000
     11     -28.8752      2.00000
     12     -28.7719      2.00000
     13     -28.7691      2.00000
     14     -28.7624      2.00000
     15     -28.7593      2.00000
     16     -28.7439      2.00000
     17     -28.7396      2.00000
     18     -28.7361      2.00000
     19     -28.7300      2.00000
     20     -28.7283      2.00000
     21     -28.7258      2.00000
     22     -15.3672      2.00000
     23     -14.8579      2.00000
     24     -14.8550      2.00000
     25     -14.3890      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8723      2.00000
     33     -13.8697      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2823      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1488      2.00000
     40     -12.1457      2.00000
     41     -11.9676      2.00000
     42     -11.9394      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7693      2.00000
     47     -11.7670      2.00000
     48     -11.7594      2.00000
     49     -11.7448      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6501      2.00000
     54     -11.5889      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3537      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0913      2.00000
     62     -11.0715      2.00000
     63     -11.0367      2.00000
     64     -11.0364      2.00000
     65     -10.9291      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9764      2.00000
     69      -9.9671      2.00000
     70      -8.2206      2.00000
     71      -8.0976      2.00000
     72      -7.9814      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2077      2.00000
     77      -7.0222      2.00000
     78      -7.0192      2.00000
     79      -6.1561      2.00000
     80      -6.1458      2.00000
     81      -6.1170      2.00000
     82      -3.4006      0.00000
     83      -2.8175      0.00000
     84      -2.8114      0.00000
     85      -2.5884      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2071      0.00000
     89      -2.0759      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7365      0.00000
     96      -1.7291      0.00000
     97      -1.6573      0.00000
     98      -1.6545      0.00000
     99      -1.5717      0.00000
    100      -1.4661      0.00000
    101      -1.3166      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.552   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.533   0.000   5.145
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8479: real time    0.8499
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5757: real time    3.5845
    STRESS:  cpu time   11.1745: real time   11.2017
    FORCOR:  cpu time    0.9033: real time    0.9055
    FORHAR:  cpu time    0.3173: real time    0.3181
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.59030  7906.18877  6710.18034    47.99855   -19.47917   404.86948
  Hartree 11250.69109 11643.51240 10144.23999    73.17135   -57.66371   725.35977
  E(xc)    -741.38118  -743.56398  -741.59145    -0.17263     0.22508    -2.04105
  Local  -21224.69664-21724.33691-18970.02414  -126.32028    83.86500 -1191.09221
  n-local  -353.29267  -347.00174  -352.75694     0.53054    -0.60293     6.06335
  augment   305.53591   311.35374   306.13199     0.45443    -0.61107     5.34822
  Kinetic  2880.91000  2936.25767  2886.18554     4.34978    -5.73215    51.55318
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80449    -0.75136    -0.79598     0.01174     0.00105     0.06074
  in kB      -0.14970    -0.13981    -0.14812     0.00218     0.00020     0.01130
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.154E-03 0.511E-03 -.514E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   -.119E-03 -.370E-03 -.383E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.789E-03 0.103E-03 -.129E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.221E-03 0.356E-04 0.854E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.104E-03 -.355E-04 -.536E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.625E-04 0.894E-04 -.213E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.110E-03 0.882E-04 0.718E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.339E-03 0.316E-04 0.200E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.247E-03 -.318E-04 -.637E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.229E-03 -.869E-04 0.226E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.105E-03 -.307E-03 -.241E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.113E-03 0.214E-04 -.134E-03
   0.162E+02 -.269E+02 -.251E+03   -.501E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.260E-03 -.622E-04 -.100E-02
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.108E-03 0.904E-05 -.398E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.120E-03 -.450E-04 -.386E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.103E-03 -.863E-05 -.117E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.118E-03 -.163E-03 -.771E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.162E-05 -.311E-04 -.199E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.397E-04 0.711E-04 0.340E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.141E-03 0.414E-04 0.237E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.354E-04 0.325E-04 -.816E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.780E-04 -.613E-04 0.948E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.387E-05 -.741E-04 -.224E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.624E-05 0.109E-04 -.106E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.825E-03 0.793E-04 -.172E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.332E-03 0.213E-03 -.385E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.327E-03 -.284E-03 -.342E-03
 -----------------------------------------------------------------------------------------------
   0.219E+00 -.143E+01 0.295E+00   0.455E-12 0.227E-12 -.341E-12   -.218E+00 0.143E+01 -.287E+00   -.118E-02 -.223E-03 -.803E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001629     -0.001841     -0.011709
      9.43321     11.41925      9.27415         0.002197     -0.005071     -0.009778
     11.17089     10.08594     11.20853         0.002155     -0.001166     -0.008706
     10.78527      8.42036      8.15802        -0.003329     -0.004789      0.000396
      8.01872      8.65475     10.88428        -0.001676     -0.005153     -0.002765
      9.86849      6.77369     10.15149        -0.004284      0.001844      0.001511
      8.07026      8.11469      8.19945         0.000203     -0.001518      0.003463
     10.86514     11.27777      7.96453         0.000712      0.004021      0.002960
      8.00020     11.50185     10.58801         0.001572      0.003482     -0.000249
      8.16183     11.64147      7.87079         0.002918     -0.002405      0.004678
      9.95015     13.20856      9.68152        -0.006421     -0.000123     -0.004391
     12.55294      9.92499      9.84746         0.001061     -0.000365      0.003990
      9.73974     10.27033     12.51250        -0.018294      0.006587      0.039515
     12.06613     11.59334     11.95741         0.000009     -0.001907      0.000370
     11.92096      8.63025     12.18368         0.001813      0.001092      0.003638
     11.54747      8.22380      7.30798         0.000877     -0.001552     -0.000642
      7.14898      8.59676     11.64736        -0.000890     -0.006867      0.002324
     10.13536      5.70649     10.51851        -0.000359     -0.003292     -0.006083
      7.27000      7.83882      7.40687        -0.006426      0.002330     -0.004408
     11.65402     11.33235      7.11781         0.001609      0.003797      0.000313
      7.09587     11.68680     11.28807         0.001157      0.002204      0.002948
      7.39607     11.81042      7.01634         0.001544      0.004894      0.000684
     10.24505     14.30657      9.91004        -0.002586      0.002815     -0.002831
     13.48117      9.83841      9.15970         0.002775     -0.002376      0.003070
      9.00598     10.38922     13.40169         0.021453      0.000241     -0.024230
     12.63335     12.48466     12.43570        -0.001437      0.001971      0.000051
     12.38988      7.76207     12.79289         0.005274      0.003147      0.005883
 -----------------------------------------------------------------------------------
    total drift:                                0.000159      0.000043      0.000602


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548252 eV

  energy  without entropy=     -215.53548252  energy(sigma->0) =     -215.53548252
 
 d Force =-0.6143036E-05[-0.395E-04, 0.272E-04]  d Energy =-0.7076891E-05 0.934E-06
 d Force =-0.2373005E+00[-0.237E+00,-0.237E+00]  d Ewald  =-0.2373005E+00 0.504E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2323: real time    1.2353


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  39/ 81
  Displacement:        2/  2
  Total:              78/162
    WAVPRE:  cpu time    0.3370: real time    0.3396
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   54.6830: real time   54.8206


--------------------------------------- Iteration     80(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7679
    SETDIJ:  cpu time    0.4690: real time    0.4701
     EDDAV:  cpu time    3.6956: real time    3.7046
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8526
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8006: real time    5.8156

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.6675386E-05  (-0.1082635E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709009 magnetization 

 Broyden mixing:
  rms(total) = 0.11011E-02    rms(broyden)= 0.11002E-02
  rms(prec ) = 0.11325E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.21176097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39154703
  PAW double counting   =     16385.84216482   -16389.24726540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48276775
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548915 eV

  energy without entropy =     -215.53548915  energy(sigma->0) =     -215.53548915


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7624: real time    0.7647
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7374: real time    0.7392
  RMM-DIIS:  cpu time    3.6944: real time    3.7033
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.5514: real time    6.5677

 eigenvalue-minimisations  :   203
 total energy-change (2. order) :-0.1411820E-05  (-0.2124912E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708634 magnetization 

 Broyden mixing:
  rms(total) = 0.91138E-03    rms(broyden)= 0.91114E-03
  rms(prec ) = 0.93158E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0500
  1.0500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.24033761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39222061
  PAW double counting   =     16386.03432128   -16389.43862023
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45566774
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549057 eV

  energy without entropy =     -215.53549057  energy(sigma->0) =     -215.53549057


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7653: real time    0.7672
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7373: real time    0.7391
  RMM-DIIS:  cpu time    3.4144: real time    3.4227
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.2741: real time    6.2894

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.2086999E-06  (-0.1526721E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709729 magnetization 

 Broyden mixing:
  rms(total) = 0.52468E-03    rms(broyden)= 0.52432E-03
  rms(prec ) = 0.53809E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6053
  0.7187  2.4919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.24985573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39289988
  PAW double counting   =     16386.18385065   -16389.58869610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44628217
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549036 eV

  energy without entropy =     -215.53549036  energy(sigma->0) =     -215.53549036


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7627: real time    0.7645
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    3.3070: real time    3.3151
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8511
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1624: real time    6.1774

 eigenvalue-minimisations  :   185
 total energy-change (2. order) :-0.1896915E-06  (-0.1056942E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707792 magnetization 

 Broyden mixing:
  rms(total) = 0.17831E-03    rms(broyden)= 0.17726E-03
  rms(prec ) = 0.19667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3057
  2.4615  0.7278  0.7278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.27717833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39355038
  PAW double counting   =     16386.46021177   -16389.86425053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42041696
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549055 eV

  energy without entropy =     -215.53549055  energy(sigma->0) =     -215.53549055


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7639: real time    0.7657
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7371: real time    0.7389
  RMM-DIIS:  cpu time    2.5490: real time    2.5552
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8489: real time    0.8510
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.4080: real time    5.4212

 eigenvalue-minimisations  :   126
 total energy-change (2. order) : 0.1254994E-06  (-0.1672029E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709221 magnetization 

 Broyden mixing:
  rms(total) = 0.96966E-04    rms(broyden)= 0.95061E-04
  rms(prec ) = 0.10317E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2409
  2.2574  1.3540  0.8338  0.5185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.26883708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39338146
  PAW double counting   =     16386.45159977   -16389.85612325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42810444
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549042 eV

  energy without entropy =     -215.53549042  energy(sigma->0) =     -215.53549042


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     80(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7632: real time    0.7651
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7352: real time    0.7369
  RMM-DIIS:  cpu time    2.3795: real time    2.3852
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3644: real time    4.3750

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.2471643E-07  (-0.6823582E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.26819414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39326678
  PAW double counting   =     16386.45283348   -16389.85725149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42873820
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549045 eV

  energy without entropy =     -215.53549045  energy(sigma->0) =     -215.53549045


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2749       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1558       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1571      13 -62.1571      14 -62.2098      15 -62.2173
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9365      20 -82.9661
      21 -82.9668      22 -82.9300      23 -82.9321      24 -82.9729      25 -82.9669
      26 -82.9314      27 -82.9343
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4733      2.00000
      3     -48.4707      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2550      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7724      2.00000
     13     -28.7691      2.00000
     14     -28.7641      2.00000
     15     -28.7611      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7376      2.00000
     19     -28.7298      2.00000
     20     -28.7284      2.00000
     21     -28.7278      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2635      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8723      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8225      2.00000
     45     -11.8198      2.00000
     46     -11.7690      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7449      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6761      2.00000
     53     -11.6504      2.00000
     54     -11.5890      2.00000
     55     -11.5793      2.00000
     56     -11.3572      2.00000
     57     -11.3541      2.00000
     58     -11.3364      2.00000
     59     -11.3179      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0377      2.00000
     64     -11.0363      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2199      2.00000
     71      -8.0973      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4808      2.00000
     75      -7.2167      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1451      2.00000
     81      -6.1162      2.00000
     82      -3.3999      0.00000
     83      -2.8167      0.00000
     84      -2.8106      0.00000
     85      -2.5878      0.00000
     86      -2.2441      0.00000
     87      -2.2087      0.00000
     88      -2.2066      0.00000
     89      -2.0751      0.00000
     90      -1.9617      0.00000
     91      -1.9571      0.00000
     92      -1.8710      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7358      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4659      0.00000
    101      -1.3164      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.965   1.556   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8495: real time    0.8516
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5772: real time    3.5859
    STRESS:  cpu time   11.1700: real time   11.1972
    FORCOR:  cpu time    0.9022: real time    0.9044
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0220: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53260  7906.05540  6710.17501    48.01118   -19.44534   404.82325
  Hartree 11250.66592 11643.40999 10144.20412    73.18639   -57.67892   725.36763
  E(xc)    -741.38447  -743.56703  -741.59472    -0.17279     0.22522    -2.04122
  Local  -21224.60007-21724.08692-18969.96190  -126.34746    83.86063 -1191.07499
  n-local  -353.30803  -347.01518  -352.77081     0.52876    -0.60769     6.07023
  augment   305.53774   311.35539   306.13235     0.45465    -0.61077     5.34914
  Kinetic  2880.92909  2936.27110  2886.20789     4.35628    -5.73134    51.55539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78852    -0.73855    -0.76937     0.01701     0.01180     0.04943
  in kB      -0.14673    -0.13743    -0.14317     0.00317     0.00219     0.00920
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.156E-03 -.294E-03 0.219E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.252E-03 0.278E-03 0.224E-03
   -.467E+03 -.397E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.541E-01 -.178E+01   0.813E-03 -.229E-04 0.791E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.161E-03 -.149E-04 -.436E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.590E-04 0.702E-05 0.244E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.583E-04 -.701E-04 0.952E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.799E-04 -.596E-04 -.687E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.256E-03 0.118E-04 -.697E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.954E-04 0.331E-04 0.307E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.118E-03 0.361E-04 -.130E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   0.181E-03 0.215E-03 0.179E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.203E-03 0.912E-04 0.154E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.136E-03 0.718E-04 0.312E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.811E+01 0.125E+02 0.686E+01   0.290E-03 0.160E-03 0.297E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.872E-04 0.136E-03 0.204E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.114E-03 -.542E-05 0.409E-06
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.673E-05 0.348E-04 0.307E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.315E-04 -.471E-04 0.798E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.516E-04 -.638E-04 -.416E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.180E-03 0.256E-04 0.382E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.862E-05 0.220E-04 0.345E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.647E-04 0.315E-04 -.750E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.243E-03 0.112E-03 0.246E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.144E-03 0.161E-03 0.234E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.669E-03 0.331E-04 -.100E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   0.161E-03 -.164E-03 0.151E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.258E-04 0.283E-03 0.157E-03
 -----------------------------------------------------------------------------------------------
   0.179E+00 -.140E+01 0.298E+00   0.341E-12 0.114E-12 -.398E-12   -.182E+00 0.140E+01 -.302E+00   0.368E-02 0.100E-02 0.406E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001775     -0.001858     -0.011241
      9.43321     11.41925      9.27415         0.002053     -0.004538     -0.009742
     11.17089     10.08594     11.20853         0.005072     -0.000028     -0.004839
     10.78527      8.42036      8.15802        -0.003504     -0.004652      0.000647
      8.01872      8.65475     10.88428        -0.001083     -0.005017     -0.003189
      9.86849      6.77369     10.15149        -0.004316      0.002255      0.001459
      8.07026      8.11469      8.19945         0.000353     -0.001506      0.003474
     10.86514     11.27777      7.96453         0.000518      0.003927      0.003425
      8.00020     11.50185     10.58801         0.002362      0.003238     -0.000576
      8.16183     11.64147      7.87079         0.002938     -0.002522      0.004750
      9.95015     13.20856      9.68152        -0.006484     -0.000890     -0.004377
     12.55294      9.92499      9.84746        -0.000993     -0.000406      0.004741
      9.73974     10.27033     12.51300         0.007208      0.003207      0.005713
     12.06663     11.59334     11.95741        -0.016577     -0.021607     -0.009988
     11.92096      8.63025     12.18368         0.001045      0.001741      0.003059
     11.54747      8.22380      7.30798         0.001049     -0.001633     -0.000840
      7.14898      8.59676     11.64736        -0.001196     -0.006853      0.002701
     10.13536      5.70649     10.51851        -0.000304     -0.003609     -0.005959
      7.27000      7.83882      7.40687        -0.006666      0.002272     -0.004543
     11.65402     11.33235      7.11781         0.001857      0.003843      0.000010
      7.09587     11.68680     11.28807         0.000722      0.002289      0.003332
      7.39607     11.81042      7.01634         0.001308      0.004992      0.000458
     10.24505     14.30657      9.91004        -0.002479      0.003336     -0.002716
     13.48117      9.83841      9.15970         0.003056     -0.002363      0.003119
      9.00598     10.38922     13.40169        -0.001433      0.003797      0.005391
     12.63335     12.48466     12.43570         0.011683      0.019831      0.009644
     12.38988      7.76207     12.79289         0.005586      0.002754      0.006086
 -----------------------------------------------------------------------------------
    total drift:                                0.000263     -0.000056     -0.000356


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549045 eV

  energy  without entropy=     -215.53549045  energy(sigma->0) =     -215.53549045
 
 d Force = 0.7165050E-05[-0.543E-05, 0.198E-04]  d Energy = 0.7931805E-05-0.767E-06
 d Force = 0.1964091E+00[ 0.196E+00, 0.196E+00]  d Ewald  = 0.1964091E+00 0.304E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2341: real time    1.2371


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  40/ 81
  Displacement:        1/  2
  Total:              79/162
    WAVPRE:  cpu time    0.3374: real time    0.3400
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   53.8917: real time   54.0349


--------------------------------------- Iteration     81(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7712
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    3.6873: real time    3.6978
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8494: real time    0.8515
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.7940: real time    5.8106

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1999579E-06  (-0.2040056E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706440 magnetization 

 Broyden mixing:
  rms(total) = 0.13441E-02    rms(broyden)= 0.13433E-02
  rms(prec ) = 0.13830E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.46068756
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39239724
  PAW double counting   =     16386.46801260   -16389.87235443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39088451
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549022 eV

  energy without entropy =     -215.53549022  energy(sigma->0) =     -215.53549022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7737: real time    0.7764
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7400: real time    0.7422
  RMM-DIIS:  cpu time    3.6407: real time    3.6507
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8516: real time    0.8541
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.5144: real time    6.5329

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1046370E-05  (-0.2697082E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707223 magnetization 

 Broyden mixing:
  rms(total) = 0.99341E-03    rms(broyden)= 0.99318E-03
  rms(prec ) = 0.10182E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4326
  1.4326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.43436945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39187729
  PAW double counting   =     16386.34359560   -16389.74885624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41576492
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549127 eV

  energy without entropy =     -215.53549127  energy(sigma->0) =     -215.53549127


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7733: real time    0.7755
    SETDIJ:  cpu time    0.4679: real time    0.4694
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.3510: real time    3.3606
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8528
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2235: real time    6.2412

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.2335219E-06  (-0.2763040E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705235 magnetization 

 Broyden mixing:
  rms(total) = 0.52354E-03    rms(broyden)= 0.52315E-03
  rms(prec ) = 0.54975E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5525
  0.6948  2.4102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.42619112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39115483
  PAW double counting   =     16386.21334554   -16389.61783674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42398999
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549104 eV

  energy without entropy =     -215.53549104  energy(sigma->0) =     -215.53549104


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7692
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7411: real time    0.7433
  RMM-DIIS:  cpu time    3.1798: real time    3.1887
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8523
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.0465: real time    6.0635

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.5532784E-06  (-0.9196231E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707744 magnetization 

 Broyden mixing:
  rms(total) = 0.20144E-03    rms(broyden)= 0.20052E-03
  rms(prec ) = 0.22414E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2689
  2.3360  0.8630  0.6078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.40236624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39083280
  PAW double counting   =     16386.05567177   -16389.46132452
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44633075
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549048 eV

  energy without entropy =     -215.53549048  energy(sigma->0) =     -215.53549048


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     81(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7652: real time    0.7671
    SETDIJ:  cpu time    0.4677: real time    0.4692
    EDDIAG:  cpu time    0.7390: real time    0.7412
  RMM-DIIS:  cpu time    2.5069: real time    2.5138
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4978: real time    4.5103

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.2545130E-07  (-0.2008095E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707744 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.40943173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39097184
  PAW double counting   =     16386.05804779   -16389.46324712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43985770
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549046 eV

  energy without entropy =     -215.53549046  energy(sigma->0) =     -215.53549046


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2720       3 -85.2756       4 -62.1598       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1563       9 -62.1530      10 -62.2119
      11 -62.2145      12 -62.1573      13 -62.1582      14 -62.2088      15 -62.2177
      16 -82.9722      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9665
      21 -82.9672      22 -82.9304      23 -82.9323      24 -82.9731      25 -82.9676
      26 -82.9264      27 -82.9347
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7694      2.00000
     14     -28.7645      2.00000
     15     -28.7615      2.00000
     16     -28.7437      2.00000
     17     -28.7396      2.00000
     18     -28.7350      2.00000
     19     -28.7301      2.00000
     20     -28.7282      2.00000
     21     -28.7222      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8219      2.00000
     45     -11.8197      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7444      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6499      2.00000
     54     -11.5893      2.00000
     55     -11.5784      2.00000
     56     -11.3567      2.00000
     57     -11.3536      2.00000
     58     -11.3347      2.00000
     59     -11.3182      2.00000
     60     -11.2411      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0373      2.00000
     64     -11.0366      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9814      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1169      2.00000
     82      -3.4006      0.00000
     83      -2.8171      0.00000
     84      -2.8113      0.00000
     85      -2.5881      0.00000
     86      -2.2446      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0756      0.00000
     90      -1.9622      0.00000
     91      -1.9577      0.00000
     92      -1.8710      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7363      0.00000
     96      -1.7290      0.00000
     97      -1.6573      0.00000
     98      -1.6545      0.00000
     99      -1.5717      0.00000
    100      -1.4663      0.00000
    101      -1.3162      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.519
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.141
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8475: real time    0.8499
    FORLOC:  cpu time    0.1451: real time    0.1454
    FORNL :  cpu time    3.5775: real time    3.5877
    STRESS:  cpu time   11.1831: real time   11.2138
    FORCOR:  cpu time    0.9035: real time    0.9061
    FORHAR:  cpu time    0.3174: real time    0.3186
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49357  7906.12805  6710.29681    47.97019   -19.48423   404.78339
  Hartree 11250.56577 11643.51895 10144.30468    73.16335   -57.64589   725.34777
  E(xc)    -741.38147  -743.56478  -741.59233    -0.17255     0.22498    -2.04112
  Local  -21224.45585-21724.30345-18970.19508  -126.29215    83.84500 -1191.02071
  n-local  -353.30131  -346.99545  -352.76279     0.53474    -0.60065     6.07277
  augment   305.53733   311.35285   306.13196     0.45415    -0.61140     5.34878
  Kinetic  2880.90675  2936.26071  2886.19916     4.34383    -5.73218    51.54967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79652    -0.76442    -0.77889     0.00156    -0.00436     0.04055
  in kB      -0.14822    -0.14225    -0.14494     0.00029    -0.00081     0.00755
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.255E-03 0.430E-03 0.480E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.136E-03 -.508E-03 0.526E-03
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.581E-01 -.178E+01   -.171E-02 0.415E-03 -.527E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.432E-04 0.128E-04 -.465E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.351E-04 0.683E-04 0.149E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.277E-05 -.493E-04 0.627E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.838E-04 -.409E-04 -.589E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.915E-04 -.863E-04 -.505E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.584E-04 -.595E-04 0.670E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.715E-04 0.680E-04 -.564E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.246E-03 -.111E-03 -.117E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.803E-03 -.198E-03 0.207E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.172E-03 -.245E-03 -.564E-03
   -.163E+03 -.132E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.189E-02 -.148E-02 -.881E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.668E-03 0.368E-03 -.552E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.766E-04 0.345E-04 0.160E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.119E-03 0.109E-03 0.704E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.452E-04 0.117E-03 0.826E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.170E-05 0.237E-04 0.590E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.159E-03 -.119E-03 -.131E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.741E-05 -.985E-04 0.472E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.107E-04 0.339E-04 -.781E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.511E-03 -.121E-03 -.333E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.493E-03 -.363E-03 -.266E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.358E-03 -.247E-03 -.763E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.222E-03 0.125E-02 0.598E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.464E-03 -.139E-03 -.244E-03
 -----------------------------------------------------------------------------------------------
   0.215E+00 -.144E+01 0.281E+00   0.284E-12 0.114E-12 -.512E-12   -.207E+00 0.144E+01 -.279E+00   -.726E-02 -.928E-03 -.167E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001828     -0.002148     -0.011841
      9.43321     11.41925      9.27415         0.002063     -0.005164     -0.009643
     11.17089     10.08594     11.20853        -0.001490     -0.002025     -0.006472
     10.78527      8.42036      8.15802        -0.003351     -0.004658      0.000561
      8.01872      8.65475     10.88428        -0.001090     -0.005009     -0.003143
      9.86849      6.77369     10.15149        -0.004320      0.002034      0.001456
      8.07026      8.11469      8.19945         0.000144     -0.001519      0.003538
     10.86514     11.27777      7.96453         0.000679      0.003935      0.002955
      8.00020     11.50185     10.58801         0.001993      0.003282     -0.000578
      8.16183     11.64147      7.87079         0.002912     -0.002314      0.004681
      9.95015     13.20856      9.68152        -0.006411     -0.000130     -0.004379
     12.55294      9.92499      9.84746        -0.000252      0.000054      0.005330
      9.73974     10.27033     12.51300         0.005471      0.002065      0.006630
     12.06563     11.59334     11.95741         0.015683      0.017097      0.009956
     11.92096      8.63025     12.18368         0.001971      0.001079      0.003315
     11.54747      8.22380      7.30798         0.000939     -0.001616     -0.000744
      7.14898      8.59676     11.64736        -0.001246     -0.006891      0.002661
     10.13536      5.70649     10.51851        -0.000344     -0.003435     -0.006011
      7.27000      7.83882      7.40687        -0.006490      0.002304     -0.004468
     11.65402     11.33235      7.11781         0.001622      0.003815      0.000311
      7.09587     11.68680     11.28807         0.000919      0.002242      0.003228
      7.39607     11.81042      7.01634         0.001475      0.004849      0.000660
     10.24505     14.30657      9.91004        -0.002589      0.002859     -0.002799
     13.48117      9.83841      9.15970         0.002777     -0.002415      0.003123
      9.00598     10.38922     13.40169        -0.000737      0.004008      0.004806
     12.63335     12.48466     12.43570        -0.013925     -0.015316     -0.009194
     12.38988      7.76207     12.79289         0.005423      0.003018      0.006061
 -----------------------------------------------------------------------------------
    total drift:                                0.000717      0.000258      0.000167


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549046 eV

  energy  without entropy=     -215.53549046  energy(sigma->0) =     -215.53549046
 
 d Force = 0.4471437E-06[-0.157E-04, 0.166E-04]  d Energy = 0.9444193E-08 0.438E-06
 d Force =-0.1554334E+00[-0.155E+00,-0.155E+00]  d Ewald  =-0.1554333E+00-0.292E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2348: real time    1.2382


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  40/ 81
  Displacement:        2/  2
  Total:              80/162
    WAVPRE:  cpu time    0.3322: real time    0.3387
    FEWALD:  cpu time    0.0018: real time    0.0018
    ORTHCH:  cpu time    0.2695: real time    0.2705
     LOOP+:  cpu time   48.4156: real time   48.5587


--------------------------------------- Iteration     82(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7716
    SETDIJ:  cpu time    0.4676: real time    0.4687
     EDDAV:  cpu time    3.7089: real time    3.7179
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8515
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8147: real time    5.8299

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5511924E-05  (-0.1191670E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709849 magnetization 

 Broyden mixing:
  rms(total) = 0.14700E-02    rms(broyden)= 0.14691E-02
  rms(prec ) = 0.15148E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.22655554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39208142
  PAW double counting   =     16386.04479502   -16389.45003579
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48667696
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548497 eV

  energy without entropy =     -215.53548497  energy(sigma->0) =     -215.53548497


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7695
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7376: real time    0.7394
  RMM-DIIS:  cpu time    3.5706: real time    3.5793
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4327: real time    6.4487

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.1023876E-05  (-0.2608187E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709213 magnetization 

 Broyden mixing:
  rms(total) = 0.11246E-02    rms(broyden)= 0.11244E-02
  rms(prec ) = 0.11541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1664
  1.1664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.25944148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39285324
  PAW double counting   =     16386.26120837   -16389.66521415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45579886
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548599 eV

  energy without entropy =     -215.53548599  energy(sigma->0) =     -215.53548599


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7694: real time    0.7712
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7369: real time    0.7387
  RMM-DIIS:  cpu time    3.4488: real time    3.4572
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3147: real time    6.3301

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.6045339E-06  (-0.3065326E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710891 magnetization 

 Broyden mixing:
  rms(total) = 0.72947E-03    rms(broyden)= 0.72919E-03
  rms(prec ) = 0.75837E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4246
  0.6504  2.1988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.26919523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39363340
  PAW double counting   =     16386.38205118   -16389.78665554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44622608
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548539 eV

  energy without entropy =     -215.53548539  energy(sigma->0) =     -215.53548539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7630: real time    0.7649
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7353: real time    0.7379
  RMM-DIIS:  cpu time    3.3814: real time    3.3896
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8537
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.2401: real time    6.2562

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.2800043E-06  (-0.1604659E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708820 magnetization 

 Broyden mixing:
  rms(total) = 0.25644E-03    rms(broyden)= 0.25572E-03
  rms(prec ) = 0.28975E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2453
  2.3149  0.8693  0.5516

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.29488599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39417003
  PAW double counting   =     16386.56273718   -16389.96630947
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42210373
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548511 eV

  energy without entropy =     -215.53548511  energy(sigma->0) =     -215.53548511


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7638: real time    0.7657
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    2.7417: real time    2.7484
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.6050: real time    5.6186

 eigenvalue-minimisations  :   138
 total energy-change (2. order) : 0.2266133E-06  (-0.3454725E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709749 magnetization 

 Broyden mixing:
  rms(total) = 0.12397E-03    rms(broyden)= 0.12248E-03
  rms(prec ) = 0.13354E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2116
  2.2507  1.3504  0.7585  0.4869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.29091542
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39403360
  PAW double counting   =     16386.58268825   -16389.98650583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42569235
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548488 eV

  energy without entropy =     -215.53548488  energy(sigma->0) =     -215.53548488


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     82(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7668
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7366: real time    0.7384
  RMM-DIIS:  cpu time    2.2820: real time    2.2876
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2711: real time    4.2816

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.5619950E-07  (-0.4981437E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.28996679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39395302
  PAW double counting   =     16386.59590330   -16389.99975468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42652655
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548483 eV

  energy without entropy =     -215.53548483  energy(sigma->0) =     -215.53548483


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2716       3 -85.2743       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1559       9 -62.1526      10 -62.2116
      11 -62.2143      12 -62.1566      13 -62.1572      14 -62.2098      15 -62.2166
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9365      20 -82.9661
      21 -82.9669      22 -82.9301      23 -82.9322      24 -82.9725      25 -82.9668
      26 -82.9327      27 -82.9336
 
 
 
 E-fermi :  -6.0209     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4705      2.00000
      4     -48.3138      2.00000
      5     -48.3109      2.00000
      6     -48.2549      2.00000
      7     -48.1890      2.00000
      8     -48.0596      2.00000
      9     -48.0505      2.00000
     10     -28.8821      2.00000
     11     -28.8766      2.00000
     12     -28.7723      2.00000
     13     -28.7691      2.00000
     14     -28.7640      2.00000
     15     -28.7611      2.00000
     16     -28.7437      2.00000
     17     -28.7398      2.00000
     18     -28.7385      2.00000
     19     -28.7297      2.00000
     20     -28.7293      2.00000
     21     -28.7279      2.00000
     22     -15.3665      2.00000
     23     -14.8575      2.00000
     24     -14.8542      2.00000
     25     -14.3884      2.00000
     26     -14.2673      2.00000
     27     -14.2635      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2059      2.00000
     31     -14.1847      2.00000
     32     -13.8722      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2823      2.00000
     37     -12.2805      2.00000
     38     -12.1522      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8227      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7450      2.00000
     50     -11.7101      2.00000
     51     -11.6777      2.00000
     52     -11.6762      2.00000
     53     -11.6505      2.00000
     54     -11.5890      2.00000
     55     -11.5795      2.00000
     56     -11.3575      2.00000
     57     -11.3541      2.00000
     58     -11.3367      2.00000
     59     -11.3179      2.00000
     60     -11.2421      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0378      2.00000
     64     -11.0363      2.00000
     65     -10.9302      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9766      2.00000
     69      -9.9668      2.00000
     70      -8.2198      2.00000
     71      -8.0971      2.00000
     72      -7.9806      2.00000
     73      -7.9700      2.00000
     74      -7.4807      2.00000
     75      -7.2164      2.00000
     76      -7.2071      2.00000
     77      -7.0218      2.00000
     78      -7.0179      2.00000
     79      -6.1555      2.00000
     80      -6.1453      2.00000
     81      -6.1162      2.00000
     82      -3.4002      0.00000
     83      -2.8167      0.00000
     84      -2.8108      0.00000
     85      -2.5876      0.00000
     86      -2.2440      0.00000
     87      -2.2086      0.00000
     88      -2.2065      0.00000
     89      -2.0750      0.00000
     90      -1.9616      0.00000
     91      -1.9569      0.00000
     92      -1.8702      0.00000
     93      -1.8597      0.00000
     94      -1.7961      0.00000
     95      -1.7356      0.00000
     96      -1.7283      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5710      0.00000
    100      -1.4661      0.00000
    101      -1.3159      0.00000
    102      -1.1884      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.395   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.965   1.556   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.531   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8476: real time    0.8497
    FORLOC:  cpu time    0.1441: real time    0.1445
    FORNL :  cpu time    3.5807: real time    3.5894
    STRESS:  cpu time   11.1889: real time   11.2162
    FORCOR:  cpu time    0.9023: real time    0.9045
    FORHAR:  cpu time    0.3167: real time    0.3174
    MIXING:  cpu time    0.0221: real time    0.0222
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47421  7906.11274  6710.19437    48.03215   -19.42869   404.82286
  Hartree 11250.57691 11643.50468 10144.22536    73.17951   -57.65808   725.34254
  E(xc)    -741.38489  -743.56814  -741.59548    -0.17266     0.22511    -2.04106
  Local  -21224.43831-21724.24316-18969.99956  -126.35392    83.82240 -1191.04410
  n-local  -353.31340  -347.01835  -352.77412     0.52528    -0.60952     6.06747
  augment   305.53813   311.35532   306.13270     0.45544    -0.61027     5.35021
  Kinetic  2880.92576  2936.28542  2886.21053     4.35680    -5.72598    51.55486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78290    -0.73280    -0.76752     0.02261     0.01497     0.05278
  in kB      -0.14568    -0.13636    -0.14282     0.00421     0.00279     0.00982
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.916E-04 -.524E-03 -.576E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.155E-03 0.741E-03 0.675E-04
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.503E-01 -.178E+01   0.827E-03 0.334E-03 0.674E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.170E-03 -.386E-04 -.148E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.158E-03 -.159E-04 0.164E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.305E-04 -.225E-03 0.477E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.180E-03 -.105E-03 -.177E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.248E-03 0.940E-04 -.700E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.826E-04 0.112E-03 0.206E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.117E-03 0.603E-04 -.137E-03
   0.359E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.267E-03 0.321E-03 0.235E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   0.255E-03 0.234E-03 0.104E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.126E-03 0.232E-03 0.219E-03
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.452E-03 0.522E-03 0.286E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.169E-03 0.156E-03 0.146E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.718E-04 -.359E-04 -.867E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.107E-03 -.307E-04 0.744E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.303E-04 -.145E-03 -.203E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.877E-04 -.834E-04 -.845E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.167E-03 0.120E-03 0.307E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.255E-05 0.119E-03 0.135E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.696E-04 0.379E-04 -.822E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.421E-03 0.149E-03 0.397E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.124E-03 0.333E-03 0.235E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.264E-03 0.290E-03 0.891E-04
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   -.682E-04 -.243E-03 -.168E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.116E-03 0.254E-03 0.871E-04
 -----------------------------------------------------------------------------------------------
   0.213E+00 -.142E+01 0.306E+00   0.227E-12 0.227E-12 -.398E-12   -.216E+00 0.142E+01 -.308E+00   0.287E-02 0.266E-02 0.217E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001635     -0.001813     -0.011433
      9.43321     11.41925      9.27415         0.001881     -0.004570     -0.009907
     11.17089     10.08594     11.20853         0.002815      0.002798     -0.004687
     10.78527      8.42036      8.15802        -0.003380     -0.004567      0.000567
      8.01872      8.65475     10.88428        -0.001083     -0.004921     -0.003156
      9.86849      6.77369     10.15149        -0.004354      0.002092      0.001405
      8.07026      8.11469      8.19945         0.000352     -0.001568      0.003613
     10.86514     11.27777      7.96453         0.000582      0.003806      0.003357
      8.00020     11.50185     10.58801         0.002367      0.003123     -0.000598
      8.16183     11.64147      7.87079         0.002972     -0.002437      0.004750
      9.95015     13.20856      9.68152        -0.006565     -0.000939     -0.004488
     12.55294      9.92499      9.84746        -0.000943     -0.000218      0.006037
      9.73974     10.27033     12.51300         0.007217      0.002326      0.005938
     12.06613     11.59384     11.95741        -0.019834     -0.036699     -0.016394
     11.92096      8.63025     12.18368         0.001436      0.003290      0.002799
     11.54747      8.22380      7.30798         0.000986     -0.001631     -0.000776
      7.14898      8.59676     11.64736        -0.001205     -0.006875      0.002691
     10.13536      5.70649     10.51851        -0.000296     -0.003460     -0.005976
      7.27000      7.83882      7.40687        -0.006611      0.002312     -0.004564
     11.65402     11.33235      7.11781         0.001819      0.003876      0.000043
      7.09587     11.68680     11.28807         0.000710      0.002327      0.003360
      7.39607     11.81042      7.01634         0.001352      0.004962      0.000493
     10.24505     14.30657      9.91004        -0.002470      0.003405     -0.002726
     13.48117      9.83841      9.15970         0.003224     -0.002420      0.002725
      9.00598     10.38922     13.40169        -0.001510      0.003995      0.005458
     12.63335     12.48466     12.43570         0.016526      0.031731      0.015132
     12.38988      7.76207     12.79289         0.005647      0.002074      0.006336
 -----------------------------------------------------------------------------------
    total drift:                                0.000124     -0.000209      0.000028


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548483 eV

  energy  without entropy=     -215.53548483  energy(sigma->0) =     -215.53548483
 
 d Force =-0.5938140E-05[-0.283E-04, 0.164E-04]  d Energy =-0.5629947E-05-0.308E-06
 d Force = 0.1371196E+00[ 0.137E+00, 0.137E+00]  d Ewald  = 0.1371196E+00-0.952E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2342: real time    1.2372


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  41/ 81
  Displacement:        1/  2
  Total:              81/162
    WAVPRE:  cpu time    0.3324: real time    0.3400
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2697: real time    0.2707
     LOOP+:  cpu time   54.0241: real time   54.1661


--------------------------------------- Iteration     83(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7671: real time    0.7698
    SETDIJ:  cpu time    0.4685: real time    0.4697
     EDDAV:  cpu time    3.6871: real time    3.6961
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.7946: real time    5.8095

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2554840E-05  (-0.2277737E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705475 magnetization 

 Broyden mixing:
  rms(total) = 0.18545E-02    rms(broyden)= 0.18532E-02
  rms(prec ) = 0.19149E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.46555965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39269344
  PAW double counting   =     16386.60735772   -16390.01111080
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36867239
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548744 eV

  energy without entropy =     -215.53548744  energy(sigma->0) =     -215.53548744


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7754: real time    0.7777
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7369: real time    0.7387
  RMM-DIIS:  cpu time    3.6525: real time    3.6614
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.5236: real time    6.5399

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.9916257E-06  (-0.4449234E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706683 magnetization 

 Broyden mixing:
  rms(total) = 0.14168E-02    rms(broyden)= 0.14166E-02
  rms(prec ) = 0.14576E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1639
  1.1639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.42369561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39172133
  PAW double counting   =     16386.36814375   -16389.77364260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40781954
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548843 eV

  energy without entropy =     -215.53548843  energy(sigma->0) =     -215.53548843


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7744: real time    0.7763
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7366: real time    0.7384
  RMM-DIIS:  cpu time    3.4322: real time    3.4405
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3017: real time    6.3171

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.7148192E-06  (-0.5472187E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704305 magnetization 

 Broyden mixing:
  rms(total) = 0.97953E-03    rms(broyden)= 0.97932E-03
  rms(prec ) = 0.10209E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4248
  2.2645  0.5852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.41401320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39079192
  PAW double counting   =     16386.21684043   -16389.62156048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41735064
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548771 eV

  energy without entropy =     -215.53548771  energy(sigma->0) =     -215.53548771


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7679
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7375: real time    0.7393
  RMM-DIIS:  cpu time    3.3926: real time    3.4009
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8535
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2559: real time    6.2711

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.9520118E-06  (-0.2734969E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706718 magnetization 

 Broyden mixing:
  rms(total) = 0.29406E-03    rms(broyden)= 0.29342E-03
  rms(prec ) = 0.32905E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2476
  2.3238  0.8808  0.5381

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.38201440
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39003314
  PAW double counting   =     16385.97016555   -16389.37615902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44731630
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548676 eV

  energy without entropy =     -215.53548676  energy(sigma->0) =     -215.53548676


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7647
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7382: real time    0.7400
  RMM-DIIS:  cpu time    2.8562: real time    2.8631
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8509: real time    0.8529
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.7173: real time    5.7313

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.2957531E-06  (-0.5092024E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705915 magnetization 

 Broyden mixing:
  rms(total) = 0.15859E-03    rms(broyden)= 0.15742E-03
  rms(prec ) = 0.17078E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2154
  2.1724  1.4602  0.7397  0.4892

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.38623770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39025645
  PAW double counting   =     16385.94153794   -16389.34738024
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44346717
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548647 eV

  energy without entropy =     -215.53548647  energy(sigma->0) =     -215.53548647


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     83(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7611: real time    0.7630
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    2.3379: real time    2.3436
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3242: real time    4.3348

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.3960304E-07  (-0.8920093E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705915 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.38817328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39037249
  PAW double counting   =     16385.92203233   -16389.32780133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44172088
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548643 eV

  energy without entropy =     -215.53548643  energy(sigma->0) =     -215.53548643


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2719       3 -85.2763       4 -62.1599       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1577      13 -62.1582      14 -62.2085      15 -62.2184
      16 -82.9722      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9665
      21 -82.9672      22 -82.9303      23 -82.9322      24 -82.9735      25 -82.9676
      26 -82.9249      27 -82.9353
 
 
 
 E-fermi :  -6.0221     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4739      2.00000
      3     -48.4714      2.00000
      4     -48.3148      2.00000
      5     -48.3116      2.00000
      6     -48.2558      2.00000
      7     -48.1900      2.00000
      8     -48.0609      2.00000
      9     -48.0512      2.00000
     10     -28.8825      2.00000
     11     -28.8771      2.00000
     12     -28.7725      2.00000
     13     -28.7694      2.00000
     14     -28.7645      2.00000
     15     -28.7615      2.00000
     16     -28.7439      2.00000
     17     -28.7396      2.00000
     18     -28.7345      2.00000
     19     -28.7304      2.00000
     20     -28.7282      2.00000
     21     -28.7198      2.00000
     22     -15.3671      2.00000
     23     -14.8578      2.00000
     24     -14.8551      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2066      2.00000
     31     -14.1852      2.00000
     32     -13.8728      2.00000
     33     -13.8697      2.00000
     34     -12.4632      2.00000
     35     -12.4459      2.00000
     36     -12.2828      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8218      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7668      2.00000
     48     -11.7590      2.00000
     49     -11.7444      2.00000
     50     -11.7103      2.00000
     51     -11.6779      2.00000
     52     -11.6757      2.00000
     53     -11.6497      2.00000
     54     -11.5893      2.00000
     55     -11.5782      2.00000
     56     -11.3565      2.00000
     57     -11.3535      2.00000
     58     -11.3343      2.00000
     59     -11.3182      2.00000
     60     -11.2408      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0372      2.00000
     64     -11.0366      2.00000
     65     -10.9307      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9771      2.00000
     69      -9.9672      2.00000
     70      -8.2206      2.00000
     71      -8.0979      2.00000
     72      -7.9815      2.00000
     73      -7.9704      2.00000
     74      -7.4814      2.00000
     75      -7.2176      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0199      2.00000
     79      -6.1559      2.00000
     80      -6.1454      2.00000
     81      -6.1169      2.00000
     82      -3.4004      0.00000
     83      -2.8171      0.00000
     84      -2.8110      0.00000
     85      -2.5883      0.00000
     86      -2.2447      0.00000
     87      -2.2092      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9622      0.00000
     91      -1.9578      0.00000
     92      -1.8717      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7366      0.00000
     96      -1.7291      0.00000
     97      -1.6573      0.00000
     98      -1.6545      0.00000
     99      -1.5718      0.00000
    100      -1.4661      0.00000
    101      -1.3167      0.00000
    102      -1.1896      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.519
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.141
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8482: real time    0.8503
    FORLOC:  cpu time    0.1430: real time    0.1434
    FORNL :  cpu time    3.5789: real time    3.5876
    STRESS:  cpu time   11.1868: real time   11.2140
    FORCOR:  cpu time    0.9041: real time    0.9063
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0221: real time    0.0222
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.55212  7906.07057  6710.27752    47.94938   -19.50089   404.78397
  Hartree 11250.65554 11643.42329 10144.28820    73.16802   -57.66781   725.37029
  E(xc)    -741.38116  -743.56378  -741.59168    -0.17268     0.22510    -2.04128
  Local  -21224.61804-21724.14533-18970.16211  -126.28331    83.88452 -1191.04909
  n-local  -353.29601  -346.99180  -352.75929     0.53823    -0.59876     6.07552
  augment   305.53702   311.35309   306.13173     0.45342    -0.61181     5.34775
  Kinetic  2880.91008  2936.24585  2886.19590     4.34360    -5.73739    51.55049
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80175    -0.76943    -0.78103    -0.00336    -0.00704     0.03765
  in kB      -0.14919    -0.14318    -0.14534    -0.00062    -0.00131     0.00701
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.213E-03 0.683E-03 0.135E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.137E-03 -.108E-02 -.563E-04
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.616E-01 -.178E+01   -.809E-03 -.749E-03 -.830E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.229E-03 0.565E-04 0.252E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.255E-03 0.914E-05 -.229E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.242E-04 0.357E-03 -.576E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.288E-03 0.154E-03 0.278E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.263E-03 -.148E-03 0.885E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.995E-04 -.169E-03 -.236E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.139E-03 -.978E-04 0.159E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.317E-03 -.405E-03 -.300E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.235E-03 -.318E-03 -.113E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.136E-03 -.336E-03 -.219E-03
   -.164E+03 -.132E+03 -.157E+03   0.156E+03 0.119E+03 0.150E+03   0.811E+01 0.125E+02 0.686E+01   -.292E-03 -.594E-03 -.277E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.128E-03 -.221E-03 -.120E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.649E-04 0.514E-04 0.151E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.146E-03 0.248E-04 -.637E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.749E-04 0.214E-03 0.578E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.129E-03 0.104E-03 0.119E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.149E-03 -.176E-03 -.286E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.186E-04 -.168E-03 -.129E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.791E-04 -.557E-04 0.882E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.508E-03 -.168E-03 -.512E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.827E-04 -.425E-03 -.229E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.284E-03 -.419E-03 -.635E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.295E+02 -.465E+02 -.249E+02   0.180E-03 0.359E-05 0.122E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.761E-04 -.290E-03 -.567E-04
 -----------------------------------------------------------------------------------------------
   0.177E+00 -.142E+01 0.274E+00   0.171E-12 0.171E-12 -.625E-12   -.174E+00 0.143E+01 -.272E+00   -.215E-02 -.416E-02 -.207E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001952     -0.002210     -0.011662
      9.43321     11.41925      9.27415         0.002269     -0.005112     -0.009448
     11.17089     10.08594     11.20853         0.000544     -0.004982     -0.006651
     10.78527      8.42036      8.15802        -0.003459     -0.004732      0.000620
      8.01872      8.65475     10.88428        -0.001043     -0.005092     -0.003207
      9.86849      6.77369     10.15149        -0.004276      0.002205      0.001479
      8.07026      8.11469      8.19945         0.000182     -0.001446      0.003405
     10.86514     11.27777      7.96453         0.000629      0.004047      0.003008
      8.00020     11.50185     10.58801         0.002039      0.003385     -0.000598
      8.16183     11.64147      7.87079         0.002899     -0.002393      0.004670
      9.95015     13.20856      9.68152        -0.006319     -0.000076     -0.004295
     12.55294      9.92499      9.84746        -0.000236     -0.000119      0.004000
      9.73974     10.27033     12.51300         0.005448      0.002966      0.006497
     12.06613     11.59284     11.95741         0.018871      0.032195      0.016304
     11.92096      8.63025     12.18368         0.001666     -0.000575      0.003620
     11.54747      8.22380      7.30798         0.000988     -0.001611     -0.000788
      7.14898      8.59676     11.64736        -0.001218     -0.006853      0.002692
     10.13536      5.70649     10.51851        -0.000341     -0.003559     -0.006011
      7.27000      7.83882      7.40687        -0.006524      0.002263     -0.004458
     11.65402     11.33235      7.11781         0.001655      0.003788      0.000273
      7.09587     11.68680     11.28807         0.000939      0.002209      0.003227
      7.39607     11.81042      7.01634         0.001457      0.004886      0.000619
     10.24505     14.30657      9.91004        -0.002601      0.002766     -0.002813
     13.48117      9.83841      9.15970         0.002562     -0.002366      0.003510
      9.00598     10.38922     13.40169        -0.000769      0.003825      0.004861
     12.63335     12.48466     12.43570        -0.018751     -0.027152     -0.014631
     12.38988      7.76207     12.79289         0.005341      0.003744      0.005779
 -----------------------------------------------------------------------------------
    total drift:                                0.000371      0.000304      0.000160


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548643 eV

  energy  without entropy=     -215.53548643  energy(sigma->0) =     -215.53548643
 
 d Force = 0.2252213E-05[-0.322E-04, 0.367E-04]  d Energy = 0.1600478E-05 0.652E-06
 d Force =-0.1188974E+00[-0.119E+00,-0.119E+00]  d Ewald  =-0.1188974E+00-0.306E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2321: real time    1.2351


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  41/ 81
  Displacement:        2/  2
  Total:              82/162
    WAVPRE:  cpu time    0.3285: real time    0.3396
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   54.2558: real time   54.4004


--------------------------------------- Iteration     84(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7596: real time    1.3686
    SETDIJ:  cpu time    0.4680: real time    0.4691
     EDDAV:  cpu time    3.6972: real time    3.7062
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8538: real time    0.8558
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.7988: real time    6.4199

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.4613608E-05  (-0.1163143E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709117 magnetization 

 Broyden mixing:
  rms(total) = 0.13870E-02    rms(broyden)= 0.13862E-02
  rms(prec ) = 0.14292E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.20868901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39136133
  PAW double counting   =     16385.90348588   -16389.30938398
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48753411
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549108 eV

  energy without entropy =     -215.53549108  energy(sigma->0) =     -215.53549108


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7652: real time    0.7674
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7401: real time    0.7419
  RMM-DIIS:  cpu time    3.6746: real time    3.6836
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5403: real time    6.5566

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1225300E-05  (-0.2399587E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708125 magnetization 

 Broyden mixing:
  rms(total) = 0.10611E-02    rms(broyden)= 0.10609E-02
  rms(prec ) = 0.10883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2092
  1.2092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.24129076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39207837
  PAW double counting   =     16386.09791159   -16389.50245916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45700116
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549231 eV

  energy without entropy =     -215.53549231  energy(sigma->0) =     -215.53549231


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7706: real time    0.7725
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    3.3917: real time    3.4000
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8518: real time    0.8538
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.2620: real time    6.2772

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.3987552E-06  (-0.2805167E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710132 magnetization 

 Broyden mixing:
  rms(total) = 0.67204E-03    rms(broyden)= 0.67174E-03
  rms(prec ) = 0.69942E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4619
  0.6489  2.2750

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.24857124
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39281168
  PAW double counting   =     16386.21314656   -16389.61842310
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44972461
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549191 eV

  energy without entropy =     -215.53549191  energy(sigma->0) =     -215.53549191


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7687
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7396: real time    0.7415
  RMM-DIIS:  cpu time    3.3391: real time    3.3472
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8518: real time    0.8539
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2059: real time    6.2210

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.1077424E-06  (-0.1389946E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707833 magnetization 

 Broyden mixing:
  rms(total) = 0.23685E-03    rms(broyden)= 0.23607E-03
  rms(prec ) = 0.26633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2493
  2.3273  0.8584  0.5622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.27437184
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39330883
  PAW double counting   =     16386.39105486   -16389.79521576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42553669
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549180 eV

  energy without entropy =     -215.53549180  energy(sigma->0) =     -215.53549180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7669: real time    0.7687
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    2.7473: real time    2.7540
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8529: real time    0.8550
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.6169: real time    5.6306

 eigenvalue-minimisations  :   138
 total energy-change (2. order) : 0.1764492E-06  (-0.2988280E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708847 magnetization 

 Broyden mixing:
  rms(total) = 0.11716E-03    rms(broyden)= 0.11559E-03
  rms(prec ) = 0.12603E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2131
  2.2269  1.3866  0.7477  0.4913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.26927696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39316069
  PAW double counting   =     16386.40273194   -16389.80719674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43017936
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549162 eV

  energy without entropy =     -215.53549162  energy(sigma->0) =     -215.53549162


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     84(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7699
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7412: real time    0.7430
  RMM-DIIS:  cpu time    2.2736: real time    2.2791
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2695: real time    4.2799

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.3855166E-07  (-0.5220512E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708847 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.26823649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39307908
  PAW double counting   =     16386.41441247   -16389.81890923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43110623
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549158 eV

  energy without entropy =     -215.53549158  energy(sigma->0) =     -215.53549158


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2750       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1559       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1567      13 -62.1576      14 -62.2097      15 -62.2174
      16 -82.9719      17 -82.9708      18 -82.9353      19 -82.9365      20 -82.9661
      21 -82.9669      22 -82.9300      23 -82.9321      24 -82.9726      25 -82.9671
      26 -82.9311      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4708      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7723      2.00000
     13     -28.7691      2.00000
     14     -28.7642      2.00000
     15     -28.7611      2.00000
     16     -28.7437      2.00000
     17     -28.7394      2.00000
     18     -28.7372      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7278      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1491      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8224      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7449      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6503      2.00000
     54     -11.5890      2.00000
     55     -11.5792      2.00000
     56     -11.3572      2.00000
     57     -11.3541      2.00000
     58     -11.3363      2.00000
     59     -11.3180      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0377      2.00000
     64     -11.0363      2.00000
     65     -10.9303      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9808      2.00000
     73      -7.9701      2.00000
     74      -7.4808      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1163      2.00000
     82      -3.3999      0.00000
     83      -2.8167      0.00000
     84      -2.8106      0.00000
     85      -2.5878      0.00000
     86      -2.2441      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9617      0.00000
     91      -1.9571      0.00000
     92      -1.8711      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7285      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3165      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.965   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8510: real time    0.8531
    FORLOC:  cpu time    0.1445: real time    0.1448
    FORNL :  cpu time    3.5768: real time    3.5855
    STRESS:  cpu time   11.1706: real time   11.1978
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0221: real time    0.0222
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.45801  7906.05277  6710.25490    48.01020   -19.44699   404.82013
  Hartree 11250.56510 11643.41272 10144.30722    73.15801   -57.64537   725.37010
  E(xc)    -741.38395  -743.56685  -741.59480    -0.17256     0.22496    -2.04126
  Local  -21224.41483-21724.08940-18970.15360  -126.31159    83.81925 -1191.07595
  n-local  -353.30856  -347.01351  -352.76871     0.52819    -0.60572     6.07092
  augment   305.53796   311.35551   306.13248     0.45480    -0.61105     5.34902
  Kinetic  2880.92157  2936.27036  2886.21231     4.35032    -5.72599    51.55566
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78601    -0.73970    -0.77151     0.01738     0.00908     0.04863
  in kB      -0.14626    -0.13765    -0.14356     0.00323     0.00169     0.00905
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.552E-04 -.599E-03 0.674E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.130E-03 0.746E-03 0.150E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.544E-01 -.177E+01   0.732E-03 0.274E-03 0.108E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.207E-03 -.607E-04 -.174E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.173E-03 -.105E-04 0.243E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.598E-04 -.275E-03 0.103E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.228E-03 -.127E-03 -.216E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.250E-03 0.724E-04 -.106E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.119E-03 0.106E-03 0.277E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.165E-03 0.741E-04 -.180E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.228E-03 0.341E-03 0.250E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.134E+01 -.105E+02   0.190E-03 0.176E-03 0.183E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.170E-03 0.212E-03 0.267E-03
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.685E+01   0.233E-03 0.344E-03 0.415E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.134E-03 0.180E-03 0.188E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.792E-04 -.596E-04 -.996E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.707E-04 -.152E-04 0.130E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.401E-05 -.149E-03 0.390E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.109E-03 -.908E-04 -.102E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.135E-03 0.870E-04 -.143E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.586E-05 0.985E-04 0.188E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.902E-04 0.437E-04 -.101E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.328E-03 0.139E-03 0.387E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.665E-04 0.230E-03 0.269E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.302E-03 0.269E-03 0.171E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   -.234E-03 -.331E-03 0.845E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.105E-03 0.260E-03 0.158E-03
 -----------------------------------------------------------------------------------------------
   0.204E+00 -.141E+01 0.270E+00   0.682E-12 0.568E-12 -.512E-12   -.206E+00 0.141E+01 -.274E+00   0.212E-02 0.193E-02 0.365E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001483     -0.001882     -0.011496
      9.43321     11.41925      9.27415         0.002058     -0.004587     -0.009693
     11.17089     10.08594     11.20853         0.002541     -0.000278     -0.002501
     10.78527      8.42036      8.15802        -0.003458     -0.004663      0.000597
      8.01872      8.65475     10.88428        -0.001032     -0.005025     -0.003257
      9.86849      6.77369     10.15149        -0.004288      0.002242      0.001456
      8.07026      8.11469      8.19945         0.000165     -0.001491      0.003540
     10.86514     11.27777      7.96453         0.000591      0.003944      0.003365
      8.00020     11.50185     10.58801         0.002408      0.003257     -0.000659
      8.16183     11.64147      7.87079         0.002927     -0.002516      0.004710
      9.95015     13.20856      9.68152        -0.006442     -0.000777     -0.004365
     12.55294      9.92499      9.84746        -0.000951      0.000578      0.005623
      9.73974     10.27033     12.51300         0.005964      0.002479      0.005820
     12.06613     11.59334     11.95791        -0.010417     -0.018611     -0.012520
     11.92096      8.63025     12.18368         0.001430      0.001507      0.002684
     11.54747      8.22380      7.30798         0.001016     -0.001590     -0.000761
      7.14898      8.59676     11.64736        -0.001256     -0.006853      0.002743
     10.13536      5.70649     10.51851        -0.000311     -0.003583     -0.005970
      7.27000      7.83882      7.40687        -0.006591      0.002278     -0.004573
     11.65402     11.33235      7.11781         0.001800      0.003835      0.000072
      7.09587     11.68680     11.28807         0.000687      0.002295      0.003386
      7.39607     11.81042      7.01634         0.001337      0.004992      0.000484
     10.24505     14.30657      9.91004        -0.002517      0.003252     -0.002760
     13.48117      9.83841      9.15970         0.003194     -0.002589      0.002825
      9.00598     10.38922     13.40169        -0.001133      0.003936      0.005307
     12.63335     12.48466     12.43570         0.008263      0.017025      0.009776
     12.38988      7.76207     12.79289         0.005497      0.002825      0.006167
 -----------------------------------------------------------------------------------
    total drift:                                0.000214     -0.000194     -0.000105


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549158 eV

  energy  without entropy=     -215.53549158  energy(sigma->0) =     -215.53549158
 
 d Force = 0.4341920E-05[-0.156E-04, 0.242E-04]  d Energy = 0.5157013E-05-0.815E-06
 d Force = 0.1345354E+00[ 0.134E+00, 0.135E+00]  d Ewald  = 0.1345354E+00-0.433E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2367: real time    1.2397


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  42/ 81
  Displacement:        1/  2
  Total:              83/162
    WAVPRE:  cpu time    0.3383: real time    0.3404
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   54.0301: real time   54.7718


--------------------------------------- Iteration     85(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7703: real time    0.7738
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.6942: real time    3.7033
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8058: real time    5.8216

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.8900788E-06  (-0.2000158E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706604 magnetization 

 Broyden mixing:
  rms(total) = 0.12312E-02    rms(broyden)= 0.12305E-02
  rms(prec ) = 0.12655E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.45020126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39235032
  PAW double counting   =     16386.42496984   -16389.82937435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39856765
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549073 eV

  energy without entropy =     -215.53549073  energy(sigma->0) =     -215.53549073


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7775: real time    0.7796
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7424: real time    0.7442
  RMM-DIIS:  cpu time    3.6581: real time    3.6670
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8514
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5346: real time    6.5508

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1145891E-05  (-0.2332239E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707363 magnetization 

 Broyden mixing:
  rms(total) = 0.88691E-03    rms(broyden)= 0.88667E-03
  rms(prec ) = 0.90816E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4856
  1.4856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.42755012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39190503
  PAW double counting   =     16386.32775104   -16389.73296955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41996064
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549188 eV

  energy without entropy =     -215.53549188  energy(sigma->0) =     -215.53549188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7809: real time    0.7828
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7421: real time    0.7439
  RMM-DIIS:  cpu time    3.2994: real time    3.3074
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8514
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1799: real time    6.1950

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.1323497E-07  (-0.2310099E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705515 magnetization 

 Broyden mixing:
  rms(total) = 0.43406E-03    rms(broyden)= 0.43361E-03
  rms(prec ) = 0.45596E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5504
  0.7159  2.3850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.42090469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39128566
  PAW double counting   =     16386.21381664   -16389.61830624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42671559
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549187 eV

  energy without entropy =     -215.53549187  energy(sigma->0) =     -215.53549187


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7722: real time    0.7741
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    3.1221: real time    3.1298
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8512
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.9938: real time    6.0084

 eigenvalue-minimisations  :   163
 total energy-change (2. order) : 0.3749119E-06  (-0.6329546E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707905 magnetization 

 Broyden mixing:
  rms(total) = 0.15671E-03    rms(broyden)= 0.15553E-03
  rms(prec ) = 0.17333E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2839
  2.3321  0.8933  0.6262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.40048969
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39105399
  PAW double counting   =     16386.08692452   -16389.49247518
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44583750
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549149 eV

  energy without entropy =     -215.53549149  energy(sigma->0) =     -215.53549149


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     85(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7700: real time    0.7719
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7427: real time    0.7445
  RMM-DIIS:  cpu time    2.3859: real time    2.3918
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3850: real time    4.3957

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.1618537E-07  (-0.1249286E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707905 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.40743350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39116851
  PAW double counting   =     16386.08941269   -16389.49449262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43947896
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549151 eV

  energy without entropy =     -215.53549151  energy(sigma->0) =     -215.53549151


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2720       3 -85.2755       4 -62.1598       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1562       9 -62.1530      10 -62.2119
      11 -62.2145      12 -62.1577      13 -62.1577      14 -62.2088      15 -62.2176
      16 -82.9722      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9665
      21 -82.9672      22 -82.9304      23 -82.9323      24 -82.9734      25 -82.9673
      26 -82.9267      27 -82.9346
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2557      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7694      2.00000
     14     -28.7644      2.00000
     15     -28.7615      2.00000
     16     -28.7437      2.00000
     17     -28.7396      2.00000
     18     -28.7351      2.00000
     19     -28.7301      2.00000
     20     -28.7282      2.00000
     21     -28.7228      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2677      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8220      2.00000
     45     -11.8197      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7444      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6499      2.00000
     54     -11.5893      2.00000
     55     -11.5784      2.00000
     56     -11.3567      2.00000
     57     -11.3536      2.00000
     58     -11.3348      2.00000
     59     -11.3182      2.00000
     60     -11.2411      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0373      2.00000
     64     -11.0366      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1456      2.00000
     81      -6.1169      2.00000
     82      -3.4007      0.00000
     83      -2.8171      0.00000
     84      -2.8113      0.00000
     85      -2.5880      0.00000
     86      -2.2446      0.00000
     87      -2.2089      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8709      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7363      0.00000
     96      -1.7290      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3161      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.519
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.141
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8508: real time    0.8528
    FORLOC:  cpu time    0.1437: real time    0.1440
    FORNL :  cpu time    3.5796: real time    3.5883
    STRESS:  cpu time   11.1796: real time   11.2068
    FORCOR:  cpu time    0.9029: real time    0.9051
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.56821  7906.13063  6710.21689    47.97131   -19.48275   404.78650
  Hartree 11250.66626 11643.51417 10144.20587    73.18974   -57.68035   725.34355
  E(xc)    -741.38202  -743.56498  -741.59227    -0.17278     0.22524    -2.04108
  Local  -21224.64059-21724.29864-18970.00778  -126.32602    83.88748 -1191.01798
  n-local  -353.30089  -346.99701  -352.76470     0.53529    -0.60253     6.07216
  augment   305.53708   311.35278   306.13186     0.45403    -0.61104     5.34897
  Kinetic  2880.91440  2936.26152  2886.19415     4.34996    -5.73754    51.54938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79886    -0.76283    -0.77729     0.00153    -0.00149     0.04150
  in kB      -0.14865    -0.14195    -0.14464     0.00029    -0.00028     0.00772
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.270E-03 0.688E-03 -.783E-05
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.233E-03 -.782E-03 0.404E-04
   -.467E+03 -.395E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.579E-01 -.178E+01   -.786E-03 0.298E-03 -.196E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.115E-03 0.829E-04 0.127E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.126E-03 0.213E-04 -.201E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.521E-04 0.192E-03 -.113E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.147E-03 0.534E-04 0.127E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.136E-03 -.655E-04 0.736E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.758E-04 -.920E-04 -.227E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.993E-04 0.154E-05 0.850E-04
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.141E-03 -.233E-03 -.225E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.562E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.498E-03 -.105E-03 0.118E-05
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.429E-04 -.233E-03 -.620E-03
   -.164E+03 -.132E+03 -.157E+03   0.156E+03 0.119E+03 0.150E+03   0.811E+01 0.125E+02 0.686E+01   -.723E-03 -.972E-03 -.143E-02
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.376E-03 0.162E-03 -.560E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.753E-04 0.104E-03 0.129E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.612E-04 0.188E-04 -.176E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.461E-04 0.139E-03 -.107E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.794E-04 0.570E-04 0.642E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.908E-04 -.732E-04 0.334E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.536E-04 -.821E-04 -.198E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.565E-04 0.229E-05 0.526E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.260E-03 -.135E-03 -.395E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.125E-03 -.181E-03 -.335E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.290E-03 -.277E-03 -.408E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.648E-03 0.118E-02 -.348E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.238E-03 -.173E-03 -.376E-03
 -----------------------------------------------------------------------------------------------
   0.187E+00 -.144E+01 0.313E+00   0.455E-12 0.625E-12 -.284E-12   -.184E+00 0.144E+01 -.305E+00   -.217E-02 -.401E-03 -.695E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002090     -0.002119     -0.011589
      9.43321     11.41925      9.27415         0.002063     -0.005146     -0.009683
     11.17089     10.08594     11.20853         0.000899     -0.001926     -0.008699
     10.78527      8.42036      8.15802        -0.003402     -0.004636      0.000593
      8.01872      8.65475     10.88428        -0.001076     -0.004990     -0.003137
      9.86849      6.77369     10.15149        -0.004337      0.002066      0.001426
      8.07026      8.11469      8.19945         0.000334     -0.001537      0.003440
     10.86514     11.27777      7.96453         0.000609      0.003925      0.002995
      8.00020     11.50185     10.58801         0.002003      0.003264     -0.000558
      8.16183     11.64147      7.87079         0.002946     -0.002313      0.004708
      9.95015     13.20856      9.68152        -0.006425     -0.000172     -0.004410
     12.55294      9.92499      9.84746        -0.000283     -0.000899      0.004410
      9.73974     10.27033     12.51300         0.006712      0.002815      0.006543
     12.06613     11.59334     11.95691         0.009537      0.014140      0.012530
     11.92096      8.63025     12.18368         0.001599      0.001332      0.003635
     11.54747      8.22380      7.30798         0.000963     -0.001649     -0.000826
      7.14898      8.59676     11.64736        -0.001191     -0.006872      0.002650
     10.13536      5.70649     10.51851        -0.000326     -0.003439     -0.006021
      7.27000      7.83882      7.40687        -0.006533      0.002316     -0.004443
     11.65402     11.33235      7.11781         0.001672      0.003825      0.000237
      7.09587     11.68680     11.28807         0.000956      0.002241      0.003202
      7.39607     11.81042      7.01634         0.001481      0.004851      0.000635
     10.24505     14.30657      9.91004        -0.002583      0.002877     -0.002806
     13.48117      9.83841      9.15970         0.002608     -0.002210      0.003412
      9.00598     10.38922     13.40169        -0.001157      0.003884      0.005058
     12.63335     12.48466     12.43570        -0.010528     -0.012530     -0.009321
     12.38988      7.76207     12.79289         0.005546      0.002903      0.006019
 -----------------------------------------------------------------------------------
    total drift:                                0.000445      0.000209      0.000565


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549151 eV

  energy  without entropy=     -215.53549151  energy(sigma->0) =     -215.53549151
 
 d Force =-0.4933987E-08[-0.125E-04, 0.125E-04]  d Energy =-0.7759809E-07 0.727E-07
 d Force =-0.1500636E+00[-0.150E+00,-0.150E+00]  d Ewald  =-0.1500636E+00-0.294E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2395: real time    1.2425


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  42/ 81
  Displacement:        2/  2
  Total:              84/162
    WAVPRE:  cpu time    0.3245: real time    0.3403
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.2355: real time   48.3713


--------------------------------------- Iteration     86(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7696: real time    0.7730
    SETDIJ:  cpu time    0.4690: real time    0.4702
     EDDAV:  cpu time    3.7064: real time    3.7169
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8472: real time    0.8496
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8125: real time    5.8300

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2819725E-06  (-0.9954106E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708895 magnetization 

 Broyden mixing:
  rms(total) = 0.89862E-03    rms(broyden)= 0.89801E-03
  rms(prec ) = 0.92276E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77641283
  -Hartree energ DENC   =    -33038.22585794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39189970
  PAW double counting   =     16386.07701986   -16389.48218406
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47116768
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549177 eV

  energy without entropy =     -215.53549177  energy(sigma->0) =     -215.53549177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7692
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7403: real time    0.7425
  RMM-DIIS:  cpu time    3.6641: real time    3.6742
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8470: real time    0.8494
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5257: real time    6.5443

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.9224459E-06  (-0.1314195E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708297 magnetization 

 Broyden mixing:
  rms(total) = 0.68862E-03    rms(broyden)= 0.68833E-03
  rms(prec ) = 0.70425E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3272
  1.3272

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77641283
  -Hartree energ DENC   =    -33038.24734112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39231324
  PAW double counting   =     16386.19446947   -16389.59890761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45082502
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549269 eV

  energy without entropy =     -215.53549269  energy(sigma->0) =     -215.53549269


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7712
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7388: real time    0.7406
  RMM-DIIS:  cpu time    3.2328: real time    3.2406
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8476: real time    0.8496
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.0967: real time    6.1119

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.9836367E-07  (-0.1229176E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709846 magnetization 

 Broyden mixing:
  rms(total) = 0.39848E-03    rms(broyden)= 0.39800E-03
  rms(prec ) = 0.41555E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5589
  0.6563  2.4614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77641283
  -Hartree energ DENC   =    -33038.25377636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39290968
  PAW double counting   =     16386.28551859   -16389.69059020
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44435266
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549260 eV

  energy without entropy =     -215.53549260  energy(sigma->0) =     -215.53549260


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     86(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7667
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    2.9215: real time    2.9286
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.9120: real time    4.9240

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.6468326E-08  (-0.4758439E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709846 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77641283
  -Hartree energ DENC   =    -33038.27456553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39326381
  PAW double counting   =     16386.41659252   -16389.82078388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42479786
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549260 eV

  energy without entropy =     -215.53549260  energy(sigma->0) =     -215.53549260


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2716       3 -85.2746       4 -62.1595       5 -62.1577
       6 -62.2168       7 -62.2187       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1571      13 -62.1572      14 -62.2089      15 -62.2179
      16 -82.9719      17 -82.9707      18 -82.9354      19 -82.9365      20 -82.9663
      21 -82.9670      22 -82.9301      23 -82.9321      24 -82.9730      25 -82.9669
      26 -82.9284      27 -82.9363
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5935     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4732      2.00000
      3     -48.4706      2.00000
      4     -48.3138      2.00000
      5     -48.3109      2.00000
      6     -48.2549      2.00000
      7     -48.1891      2.00000
      8     -48.0598      2.00000
      9     -48.0506      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7454      2.00000
     17     -28.7396      2.00000
     18     -28.7358      2.00000
     19     -28.7315      2.00000
     20     -28.7280      2.00000
     21     -28.7255      2.00000
     22     -15.3666      2.00000
     23     -14.8576      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2823      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8201      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7591      2.00000
     49     -11.7449      2.00000
     50     -11.7101      2.00000
     51     -11.6779      2.00000
     52     -11.6758      2.00000
     53     -11.6503      2.00000
     54     -11.5892      2.00000
     55     -11.5790      2.00000
     56     -11.3568      2.00000
     57     -11.3545      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9303      2.00000
     66     -10.9257      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9807      2.00000
     73      -7.9701      2.00000
     74      -7.4807      2.00000
     75      -7.2167      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0186      2.00000
     79      -6.1555      2.00000
     80      -6.1449      2.00000
     81      -6.1165      2.00000
     82      -3.3999      0.00000
     83      -2.8167      0.00000
     84      -2.8106      0.00000
     85      -2.5878      0.00000
     86      -2.2441      0.00000
     87      -2.2087      0.00000
     88      -2.2067      0.00000
     89      -2.0752      0.00000
     90      -1.9617      0.00000
     91      -1.9570      0.00000
     92      -1.8709      0.00000
     93      -1.8598      0.00000
     94      -1.7961      0.00000
     95      -1.7358      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3164      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8488: real time    0.8509
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5787: real time    3.5875
    STRESS:  cpu time   11.1834: real time   11.2107
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.53274  7906.05241  6710.18006    47.97884   -19.48601   404.82090
  Hartree 11250.65403 11643.40275 10144.18801    73.15702   -57.65035   725.36598
  E(xc)    -741.38451  -743.56712  -741.59477    -0.17251     0.22499    -2.04127
  Local  -21224.59504-21724.08572-18969.95420  -126.29055    83.85112 -1191.07214
  n-local  -353.30592  -347.01230  -352.77017     0.53334    -0.60047     6.07080
  augment   305.53547   311.35307   306.13028     0.45446    -0.61137     5.34905
  Kinetic  2880.92730  2936.27005  2886.20740     4.34458    -5.73156    51.55613
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79725    -0.74817    -0.77469     0.00518    -0.00364     0.04945
  in kB      -0.14836    -0.13922    -0.14416     0.00096    -0.00068     0.00920
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.259E-02 0.204E-02 0.242E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.233E-02 -.209E-02 0.260E-02
   -.467E+03 -.395E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.576E-01 -.177E+01   -.164E-02 -.817E-03 -.174E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.159E-03 0.193E-03 0.825E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.837E-03 0.135E-03 -.174E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.210E-03 0.689E-03 0.109E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.403E-03 0.124E-03 0.405E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.974E-04 -.187E-03 0.534E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.479E-03 -.190E-03 0.128E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.529E-04 -.145E-04 0.502E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.220E-03 -.179E-03 0.259E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.146E-02 0.539E-04 0.155E-02
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.161E-02 -.275E-03 -.141E-02
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.272E-03 -.628E-03 0.353E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.384E-03 0.479E-03 -.348E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.345E-04 -.196E-04 0.384E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.350E-03 -.245E-04 0.188E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.349E-03 0.243E-03 0.270E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.343E-04 -.376E-04 0.503E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.122E-03 -.128E-05 0.225E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.180E-03 0.177E-04 0.106E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.736E-04 0.860E-04 -.975E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.219E-03 -.180E-04 0.251E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.391E-03 -.277E-04 0.901E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.901E-03 -.132E-03 -.423E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.324E-03 -.854E-03 0.334E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.437E-03 0.750E-03 -.403E-03
 -----------------------------------------------------------------------------------------------
   0.171E+00 -.144E+01 0.295E+00   0.114E-12 0.455E-12 -.398E-12   -.179E+00 0.144E+01 -.302E+00   0.752E-02 -.680E-03 0.719E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001880     -0.002417     -0.011608
      9.43321     11.41925      9.27415         0.002060     -0.004811     -0.009444
     11.17089     10.08594     11.20853         0.004765     -0.002056     -0.004820
     10.78527      8.42036      8.15802        -0.003520     -0.004575      0.000938
      8.01872      8.65475     10.88428        -0.000741     -0.004951     -0.003217
      9.86849      6.77369     10.15149        -0.004325      0.002636      0.001393
      8.07026      8.11469      8.19945         0.000317     -0.001363      0.003556
     10.86514     11.27777      7.96453         0.000486      0.003904      0.003335
      8.00020     11.50185     10.58801         0.002325      0.003215     -0.000660
      8.16183     11.64147      7.87079         0.003053     -0.002485      0.004712
      9.95015     13.20856      9.68152        -0.006417     -0.000637     -0.004337
     12.55294      9.92499      9.84746        -0.001068      0.000041      0.004724
      9.73974     10.27033     12.51300         0.007092      0.001913      0.005866
     12.06613     11.59334     11.95741        -0.000988     -0.002563     -0.000187
     11.92146      8.63025     12.18368        -0.010734      0.017333     -0.007457
     11.54747      8.22380      7.30798         0.001098     -0.001642     -0.000922
      7.14898      8.59676     11.64736        -0.001311     -0.006867      0.002764
     10.13536      5.70649     10.51851        -0.000274     -0.003729     -0.005923
      7.27000      7.83882      7.40687        -0.006649      0.002209     -0.004587
     11.65402     11.33235      7.11781         0.001793      0.003840      0.000126
      7.09587     11.68680     11.28807         0.000847      0.002263      0.003329
      7.39607     11.81042      7.01634         0.001338      0.004950      0.000527
     10.24505     14.30657      9.91004        -0.002534      0.003125     -0.002778
     13.48117      9.83841      9.15970         0.003032     -0.002419      0.003131
      9.00598     10.38922     13.40169        -0.001454      0.004085      0.005398
     12.63335     12.48466     12.43570        -0.001068      0.002305      0.000158
     12.38988      7.76207     12.79289         0.014758     -0.011302      0.015982
 -----------------------------------------------------------------------------------
    total drift:                               -0.000083     -0.000022     -0.000268


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549260 eV

  energy  without entropy=     -215.53549260  energy(sigma->0) =     -215.53549260
 
 d Force = 0.8018021E-06[-0.546E-05, 0.706E-05]  d Energy = 0.1096338E-05-0.295E-06
 d Force = 0.1505340E+00[ 0.151E+00, 0.150E+00]  d Ewald  = 0.1505340E+00 0.737E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2347: real time    1.2378


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  43/ 81
  Displacement:        1/  2
  Total:              85/162
    WAVPRE:  cpu time    0.3150: real time    0.3519
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2699: real time    0.2705
     LOOP+:  cpu time   42.6705: real time   42.8180


--------------------------------------- Iteration     87(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7704
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.7097: real time    3.7188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8524: real time    0.8545
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8172: real time    5.8331

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2296878E-05  (-0.1993528E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706815 magnetization 

 Broyden mixing:
  rms(total) = 0.12474E-02    rms(broyden)= 0.12467E-02
  rms(prec ) = 0.12814E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92741633
  -Hartree energ DENC   =    -33038.44974109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39244842
  PAW double counting   =     16386.41376937   -16389.81826214
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39950672
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549030 eV

  energy without entropy =     -215.53549030  energy(sigma->0) =     -215.53549030


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7780: real time    0.7802
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7346: real time    0.7364
  RMM-DIIS:  cpu time    3.6739: real time    3.6829
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5425: real time    6.5588

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.8085335E-06  (-0.2176351E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707266 magnetization 

 Broyden mixing:
  rms(total) = 0.89067E-03    rms(broyden)= 0.89043E-03
  rms(prec ) = 0.91134E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5629
  1.5629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92741633
  -Hartree energ DENC   =    -33038.42813055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39197202
  PAW double counting   =     16386.33651673   -16389.74170128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41994988
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549111 eV

  energy without entropy =     -215.53549111  energy(sigma->0) =     -215.53549111


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7747: real time    0.7766
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7343: real time    0.7361
  RMM-DIIS:  cpu time    3.3998: real time    3.4080
    ORTHCH:  cpu time    0.0198: real time    0.0199
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8722: real time    0.8743
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    6.2969: real time    6.3122

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.3218884E-07  (-0.2161706E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705718 magnetization 

 Broyden mixing:
  rms(total) = 0.39816E-03    rms(broyden)= 0.39767E-03
  rms(prec ) = 0.42003E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5279
  0.7412  2.3147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92741633
  -Hartree energ DENC   =    -33038.41896762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39128548
  PAW double counting   =     16386.21727761   -16389.62183571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42905267
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549108 eV

  energy without entropy =     -215.53549108  energy(sigma->0) =     -215.53549108


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8321: real time    0.8342
    SETDIJ:  cpu time    0.4716: real time    0.4727
    EDDIAG:  cpu time    0.7344: real time    0.7362
  RMM-DIIS:  cpu time    2.9889: real time    2.9962
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8512
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.9163: real time    5.9307

 eigenvalue-minimisations  :   158
 total energy-change (2. order) : 0.3205314E-06  (-0.5816709E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707749 magnetization 

 Broyden mixing:
  rms(total) = 0.14386E-03    rms(broyden)= 0.14258E-03
  rms(prec ) = 0.15920E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3027
  2.3008  0.9846  0.6226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92741633
  -Hartree energ DENC   =    -33038.40138674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39109966
  PAW double counting   =     16386.10514596   -16389.51065099
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44550049
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549076 eV

  energy without entropy =     -215.53549076  energy(sigma->0) =     -215.53549076


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     87(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7670
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7353: real time    0.7371
  RMM-DIIS:  cpu time    2.3612: real time    2.3670
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3486: real time    4.3592

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.7457857E-09  (-0.1111816E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707749 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92741633
  -Hartree energ DENC   =    -33038.40728448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39120423
  PAW double counting   =     16386.10066248   -16389.50577720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44009763
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549076 eV

  energy without entropy =     -215.53549076  energy(sigma->0) =     -215.53549076


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2719       3 -85.2756       4 -62.1599       5 -62.1581
       6 -62.2171       7 -62.2192       8 -62.1562       9 -62.1529      10 -62.2119
      11 -62.2145      12 -62.1572      13 -62.1582      14 -62.2093      15 -62.2172
      16 -82.9722      17 -82.9711      18 -82.9356      19 -82.9369      20 -82.9664
      21 -82.9672      22 -82.9304      23 -82.9323      24 -82.9731      25 -82.9676
      26 -82.9289      27 -82.9324
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5941     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0604      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7645      2.00000
     15     -28.7614      2.00000
     16     -28.7426      2.00000
     17     -28.7392      2.00000
     18     -28.7359      2.00000
     19     -28.7283      2.00000
     20     -28.7277      2.00000
     21     -28.7257      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1524      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8195      2.00000
     46     -11.7692      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7444      2.00000
     50     -11.7103      2.00000
     51     -11.6776      2.00000
     52     -11.6761      2.00000
     53     -11.6499      2.00000
     54     -11.5891      2.00000
     55     -11.5786      2.00000
     56     -11.3570      2.00000
     57     -11.3533      2.00000
     58     -11.3352      2.00000
     59     -11.3178      2.00000
     60     -11.2410      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1458      2.00000
     81      -6.1166      2.00000
     82      -3.4006      0.00000
     83      -2.8171      0.00000
     84      -2.8113      0.00000
     85      -2.5880      0.00000
     86      -2.2446      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0755      0.00000
     90      -1.9621      0.00000
     91      -1.9577      0.00000
     92      -1.8710      0.00000
     93      -1.8600      0.00000
     94      -1.7966      0.00000
     95      -1.7363      0.00000
     96      -1.7289      0.00000
     97      -1.6573      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3161      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.964   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8506: real time    0.8527
    FORLOC:  cpu time    0.1452: real time    0.1456
    FORNL :  cpu time    3.5815: real time    3.5903
    STRESS:  cpu time   11.1770: real time   11.2042
    FORCOR:  cpu time    0.9020: real time    0.9042
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.49348  7906.13099  6710.29174    48.00286   -19.44353   404.78572
  Hartree 11250.56690 11643.51080 10144.31221    73.18750   -57.67841   725.34186
  E(xc)    -741.38175  -743.56501  -741.59261    -0.17282     0.22522    -2.04107
  Local  -21224.45592-21724.29426-18970.20010  -126.34361    83.85879 -1191.01532
  n-local  -353.30269  -346.99744  -352.76271     0.53025    -0.60780     6.07220
  augment   305.53732   311.35296   306.13170     0.45450    -0.61064     5.34896
  Kinetic  2880.90890  2936.26157  2886.19966     4.35598    -5.73145    51.54910
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79509    -0.76170    -0.78141     0.01466     0.01217     0.04146
  in kB      -0.14795    -0.14174    -0.14541     0.00273     0.00226     0.00772
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.368E-03 0.675E-03 -.178E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.491E-03 -.900E-03 -.197E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.542E-01 -.178E+01   -.183E-02 -.592E-03 -.692E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.578E-03 0.796E-04 0.280E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.296E-03 0.115E-04 -.469E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.396E-03 0.674E-03 -.374E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.428E-03 0.194E-03 0.441E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.198E-03 -.665E-04 0.652E-05
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.288E-04 -.115E-03 -.940E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.731E-04 -.114E-03 0.113E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.832E-04 -.519E-04 -.330E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.271E-03 0.136E-03 -.326E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.321E-03 0.109E-03 -.149E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.169E-03 0.292E-03 -.586E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.994E+02 0.173E+03   0.668E+01 -.123E+02 0.867E+01   -.104E-02 0.347E-03 -.367E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.333E-03 0.675E-04 -.163E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.900E-04 0.600E-04 -.222E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.455E-03 0.206E-03 -.362E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.164E-03 0.858E-04 0.168E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.172E-03 -.448E-04 0.612E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.109E-03 -.116E-03 -.596E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.711E-04 -.100E-03 0.103E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.429E-04 -.565E-04 0.159E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.239E-03 0.233E-03 -.417E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.418E-03 0.202E-03 0.629E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.153E-03 0.389E-03 -.416E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.245E+02 0.453E+02 -.317E+02   -.229E-03 -.124E-02 0.796E-03
 -----------------------------------------------------------------------------------------------
   0.218E+00 -.141E+01 0.281E+00   0.171E-12 0.455E-12 -.398E-12   -.211E+00 0.141E+01 -.279E+00   -.653E-02 0.364E-03 -.212E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001798     -0.001773     -0.011548
      9.43321     11.41925      9.27415         0.002008     -0.004762     -0.010004
     11.17089     10.08594     11.20853        -0.001304     -0.000274     -0.006509
     10.78527      8.42036      8.15802        -0.003391     -0.004671      0.000390
      8.01872      8.65475     10.88428        -0.001258     -0.005020     -0.003207
      9.86849      6.77369     10.15149        -0.004350      0.001880      0.001442
      8.07026      8.11469      8.19945         0.000319     -0.001599      0.003576
     10.86514     11.27777      7.96453         0.000649      0.003923      0.003175
      8.00020     11.50185     10.58801         0.002212      0.003249     -0.000586
      8.16183     11.64147      7.87079         0.002875     -0.002405      0.004790
      9.95015     13.20856      9.68152        -0.006447     -0.000402     -0.004403
     12.55294      9.92499      9.84746        -0.000281     -0.000341      0.005421
      9.73974     10.27033     12.51300         0.005624      0.003398      0.006482
     12.06613     11.59334     11.95741         0.000052     -0.002034      0.000092
     11.92046      8.63025     12.18368         0.013760     -0.014346      0.013766
     11.54747      8.22380      7.30798         0.000888     -0.001589     -0.000651
      7.14898      8.59676     11.64736        -0.001135     -0.006855      0.002636
     10.13536      5.70649     10.51851        -0.000350     -0.003325     -0.006035
      7.27000      7.83882      7.40687        -0.006512      0.002373     -0.004444
     11.65402     11.33235      7.11781         0.001703      0.003837      0.000172
      7.09587     11.68680     11.28807         0.000765      0.002294      0.003278
      7.39607     11.81042      7.01634         0.001460      0.004920      0.000588
     10.24505     14.30657      9.91004        -0.002574      0.003015     -0.002786
     13.48117      9.83841      9.15970         0.002821     -0.002374      0.003066
      9.00598     10.38922     13.40169        -0.000814      0.003707      0.004880
     12.63335     12.48466     12.43570        -0.001227      0.002171      0.000218
     12.38988      7.76207     12.79289        -0.003691      0.017004     -0.003799
 -----------------------------------------------------------------------------------
    total drift:                                0.000765     -0.000148      0.000240


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549076 eV

  energy  without entropy=     -215.53549076  energy(sigma->0) =     -215.53549076
 
 d Force =-0.1512930E-05[-0.138E-04, 0.107E-04]  d Energy =-0.1846787E-05 0.334E-06
 d Force =-0.1510035E+00[-0.151E+00,-0.151E+00]  d Ewald  =-0.1510035E+00-0.292E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2365: real time    1.2395


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  43/ 81
  Displacement:        2/  2
  Total:              86/162
    WAVPRE:  cpu time    0.3389: real time    0.3410
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.2679: real time   48.3949


--------------------------------------- Iteration     88(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7697
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    3.6974: real time    3.7064
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8524: real time    0.8545
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8048: real time    5.8200

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4184098E-05  (-0.9725792E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705741 magnetization 

 Broyden mixing:
  rms(total) = 0.75291E-03    rms(broyden)= 0.75207E-03
  rms(prec ) = 0.77763E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90159030
  -Hartree energ DENC   =    -33038.39279057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39094361
  PAW double counting   =     16386.08734010   -16389.49251526
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42844026
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548657 eV

  energy without entropy =     -215.53548657  energy(sigma->0) =     -215.53548657


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7650: real time    0.7672
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7409: real time    0.7428
  RMM-DIIS:  cpu time    3.5213: real time    3.5299
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8484: real time    0.8505
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3827: real time    6.3986

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.1822737E-06  (-0.9203966E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706256 magnetization 

 Broyden mixing:
  rms(total) = 0.50791E-03    rms(broyden)= 0.50751E-03
  rms(prec ) = 0.52670E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2870
  1.2870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90159030
  -Hartree energ DENC   =    -33038.38286348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39070229
  PAW double counting   =     16386.03984381   -16389.44548797
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43765721
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548675 eV

  energy without entropy =     -215.53548675  energy(sigma->0) =     -215.53548675


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7626: real time    0.7645
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7419: real time    0.7437
  RMM-DIIS:  cpu time    3.2113: real time    3.2191
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8489: real time    0.8509
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.0725: real time    6.0873

 eigenvalue-minimisations  :   177
 total energy-change (2. order) :-0.1086519E-06  (-0.1201108E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705383 magnetization 

 Broyden mixing:
  rms(total) = 0.39159E-03    rms(broyden)= 0.39111E-03
  rms(prec ) = 0.41727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3813
  2.2701  0.4925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90159030
  -Hartree energ DENC   =    -33038.38127294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39046849
  PAW double counting   =     16385.99530548   -16389.40073449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43922920
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548686 eV

  energy without entropy =     -215.53548686  energy(sigma->0) =     -215.53548686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7625: real time    0.7643
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    2.6093: real time    2.6157
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8485: real time    0.8506
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.4699: real time    5.4833

 eigenvalue-minimisations  :   137
 total energy-change (2. order) : 0.1222397E-06  (-0.3305857E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705995 magnetization 

 Broyden mixing:
  rms(total) = 0.80640E-04    rms(broyden)= 0.78340E-04
  rms(prec ) = 0.85860E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2677
  2.3253  0.9775  0.5004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90159030
  -Hartree energ DENC   =    -33038.37342560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39027560
  PAW double counting   =     16385.93036313   -16389.33614951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44652618
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548674 eV

  energy without entropy =     -215.53548674  energy(sigma->0) =     -215.53548674


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     88(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7620: real time    0.7639
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    2.2255: real time    2.2309
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2167: real time    4.2270

 eigenvalue-minimisations  :   115
 total energy-change (2. order) :-0.2979141E-07  (-0.3936895E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705995 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90159030
  -Hartree energ DENC   =    -33038.37331990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39032803
  PAW double counting   =     16385.91520000   -16389.32102979
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44664092
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548677 eV

  energy without entropy =     -215.53548677  energy(sigma->0) =     -215.53548677


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2719       3 -85.2763       4 -62.1599       5 -62.1581
       6 -62.2170       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1577      13 -62.1582      14 -62.2101      15 -62.2169
      16 -82.9722      17 -82.9710      18 -82.9355      19 -82.9368      20 -82.9665
      21 -82.9672      22 -82.9304      23 -82.9323      24 -82.9734      25 -82.9676
      26 -82.9297      27 -82.9308
 
 
 
 E-fermi :  -6.0221     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4714      2.00000
      4     -48.3148      2.00000
      5     -48.3117      2.00000
      6     -48.2559      2.00000
      7     -48.1900      2.00000
      8     -48.0609      2.00000
      9     -48.0513      2.00000
     10     -28.8825      2.00000
     11     -28.8771      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7646      2.00000
     15     -28.7615      2.00000
     16     -28.7420      2.00000
     17     -28.7388      2.00000
     18     -28.7361      2.00000
     19     -28.7282      2.00000
     20     -28.7266      2.00000
     21     -28.7251      2.00000
     22     -15.3671      2.00000
     23     -14.8578      2.00000
     24     -14.8552      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2640      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2066      2.00000
     31     -14.1852      2.00000
     32     -13.8728      2.00000
     33     -13.8697      2.00000
     34     -12.4632      2.00000
     35     -12.4459      2.00000
     36     -12.2828      2.00000
     37     -12.2810      2.00000
     38     -12.1524      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9671      2.00000
     42     -11.9397      2.00000
     43     -11.9341      2.00000
     44     -11.8223      2.00000
     45     -11.8193      2.00000
     46     -11.7691      2.00000
     47     -11.7667      2.00000
     48     -11.7592      2.00000
     49     -11.7442      2.00000
     50     -11.7103      2.00000
     51     -11.6775      2.00000
     52     -11.6762      2.00000
     53     -11.6498      2.00000
     54     -11.5891      2.00000
     55     -11.5786      2.00000
     56     -11.3571      2.00000
     57     -11.3528      2.00000
     58     -11.3351      2.00000
     59     -11.3176      2.00000
     60     -11.2407      2.00000
     61     -11.0916      2.00000
     62     -11.0723      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9307      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9771      2.00000
     69      -9.9672      2.00000
     70      -8.2206      2.00000
     71      -8.0979      2.00000
     72      -7.9815      2.00000
     73      -7.9705      2.00000
     74      -7.4815      2.00000
     75      -7.2176      2.00000
     76      -7.2077      2.00000
     77      -7.0221      2.00000
     78      -7.0199      2.00000
     79      -6.1560      2.00000
     80      -6.1455      2.00000
     81      -6.1169      2.00000
     82      -3.4004      0.00000
     83      -2.8172      0.00000
     84      -2.8110      0.00000
     85      -2.5883      0.00000
     86      -2.2447      0.00000
     87      -2.2092      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9621      0.00000
     91      -1.9580      0.00000
     92      -1.8717      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7365      0.00000
     96      -1.7291      0.00000
     97      -1.6573      0.00000
     98      -1.6546      0.00000
     99      -1.5719      0.00000
    100      -1.4660      0.00000
    101      -1.3168      0.00000
    102      -1.1896      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.964   1.554   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.141
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8512: real time    0.8532
    FORLOC:  cpu time    0.1434: real time    0.1438
    FORNL :  cpu time    3.5797: real time    3.5885
    STRESS:  cpu time   11.1744: real time   11.2017
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.55077  7906.07367  6710.26594    48.02699   -19.41848   404.78218
  Hartree 11250.64645 11643.42656 10144.29784    73.18241   -57.65215   725.36962
  E(xc)    -741.38108  -743.56374  -741.59168    -0.17267     0.22510    -2.04128
  Local  -21224.60233-21724.14897-18970.16316  -126.35453    83.80821 -1191.04720
  n-local  -353.29772  -346.99294  -352.75760     0.52677    -0.61074     6.07571
  augment   305.53778   311.35382   306.13209     0.45514    -0.61008     5.34784
  Kinetic  2880.91065  2936.24590  2886.19495     4.35548    -5.72485    51.55070
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79679    -0.76701    -0.78292     0.01958     0.01702     0.03757
  in kB      -0.14827    -0.14273    -0.14569     0.00364     0.00317     0.00699
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.102E-04 0.839E-04 -.126E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.146E-03 0.334E-03 0.384E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.505E-01 -.178E+01   0.399E-03 0.844E-03 -.117E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.904E-04 0.548E-04 -.134E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.136E-03 0.804E-04 0.385E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.105E-03 -.225E-04 -.150E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.105E-03 -.128E-04 -.115E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.131E-03 0.338E-04 -.497E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.637E-04 0.597E-04 0.950E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.508E-04 0.375E-04 -.678E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.967E-04 0.104E-03 0.804E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.824E-05 0.202E-03 -.237E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.114E-04 0.220E-03 -.625E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.173E-04 0.790E-04 -.619E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.994E+02 0.173E+03   0.667E+01 -.123E+02 0.867E+01   0.156E-03 0.682E-03 -.248E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.158E-04 0.102E-03 -.496E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.888E-04 0.115E-03 -.404E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.247E-03 -.130E-04 -.313E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.346E-05 0.180E-04 -.983E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.605E-04 0.105E-04 0.634E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.266E-04 0.320E-04 0.352E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.255E-04 0.745E-06 0.224E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.984E-04 -.735E-04 0.963E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.976E-04 0.236E-03 -.147E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.692E-04 0.280E-03 -.298E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.684E-04 0.235E-03 0.155E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.317E+02   0.590E-03 -.451E-04 0.308E-03
 -----------------------------------------------------------------------------------------------
   0.178E+00 -.142E+01 0.270E+00   0.398E-12 0.398E-12 -.512E-12   -.179E+00 0.142E+01 -.269E+00   0.111E-02 0.368E-02 -.953E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001580     -0.001666     -0.011353
      9.43321     11.41925      9.27415         0.001987     -0.004713     -0.009817
     11.17089     10.08594     11.20853         0.000623      0.002672     -0.006957
     10.78527      8.42036      8.15802        -0.003403     -0.004801      0.000472
      8.01872      8.65475     10.88428        -0.001189     -0.005146     -0.003158
      9.86849      6.77369     10.15149        -0.004167      0.001697      0.001631
      8.07026      8.11469      8.19945         0.000216     -0.001530      0.003453
     10.86514     11.27777      7.96453         0.000579      0.004027      0.003176
      8.00020     11.50185     10.58801         0.002215      0.003347     -0.000639
      8.16183     11.64147      7.87079         0.002817     -0.002469      0.004592
      9.95015     13.20856      9.68152        -0.006390     -0.000508     -0.004339
     12.55294      9.92499      9.84746        -0.000221     -0.000496      0.004147
      9.73974     10.27033     12.51300         0.005297      0.002590      0.006541
     12.06613     11.59334     11.95741        -0.000035     -0.000251      0.000105
     11.92096      8.63075     12.18368         0.017219     -0.031528      0.023525
     11.54747      8.22380      7.30798         0.000929     -0.001559     -0.000703
      7.14898      8.59676     11.64736        -0.001122     -0.006817      0.002632
     10.13536      5.70649     10.51851        -0.000384     -0.003165     -0.006092
      7.27000      7.83882      7.40687        -0.006527      0.002323     -0.004476
     11.65402     11.33235      7.11781         0.001739      0.003824      0.000156
      7.09587     11.68680     11.28807         0.000822      0.002262      0.003299
      7.39607     11.81042      7.01634         0.001451      0.004954      0.000595
     10.24505     14.30657      9.91004        -0.002553      0.003135     -0.002797
     13.48117      9.83841      9.15970         0.002620     -0.002319      0.003412
      9.00598     10.38922     13.40169        -0.000798      0.003877      0.004917
     12.63335     12.48466     12.43570        -0.001412      0.001391      0.000044
     12.38988      7.76207     12.79289        -0.008731      0.030871     -0.012365
 -----------------------------------------------------------------------------------
    total drift:                                0.000187     -0.000339      0.000181


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548677 eV

  energy  without entropy=     -215.53548677  energy(sigma->0) =     -215.53548677
 
 d Force =-0.3723841E-05[-0.715E-05,-0.293E-06]  d Energy =-0.3986366E-05 0.263E-06
 d Force = 0.2582603E-01[ 0.259E-01, 0.258E-01]  d Ewald  = 0.2582604E-01-0.739E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2339: real time    1.2369


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  44/ 81
  Displacement:        1/  2
  Total:              87/162
    WAVPRE:  cpu time    0.3183: real time    0.3557
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   47.2651: real time   47.4192


--------------------------------------- Iteration     89(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7652: real time    0.7682
    SETDIJ:  cpu time    0.4684: real time    0.4695
     EDDAV:  cpu time    3.6944: real time    3.7034
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8521: real time    0.8542
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8002: real time    5.8154

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7356248E-06  (-0.2257438E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710091 magnetization 

 Broyden mixing:
  rms(total) = 0.18182E-02    rms(broyden)= 0.18171E-02
  rms(prec ) = 0.18782E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80234039
  -Hartree energ DENC   =    -33038.22048079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39159537
  PAW double counting   =     16385.90481130   -16389.31060800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50152978
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548600 eV

  energy without entropy =     -215.53548600  energy(sigma->0) =     -215.53548600


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7647: real time    0.7669
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    3.6341: real time    3.6429
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8510
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4941: real time    6.5103

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1238077E-05  (-0.4120755E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708980 magnetization 

 Broyden mixing:
  rms(total) = 0.13828E-02    rms(broyden)= 0.13826E-02
  rms(prec ) = 0.14231E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1899
  1.1899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80234039
  -Hartree energ DENC   =    -33038.26065938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39260002
  PAW double counting   =     16386.14320763   -16389.54743177
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46392965
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548724 eV

  energy without entropy =     -215.53548724  energy(sigma->0) =     -215.53548724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7699
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7390: real time    0.7408
  RMM-DIIS:  cpu time    3.4971: real time    3.5057
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8487: real time    0.8508
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3609: real time    6.3764

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.8690076E-06  (-0.5443617E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5711183 magnetization 

 Broyden mixing:
  rms(total) = 0.96443E-03    rms(broyden)= 0.96422E-03
  rms(prec ) = 0.10077E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4087
  2.2394  0.5779

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80234039
  -Hartree energ DENC   =    -33038.27085550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39349177
  PAW double counting   =     16386.29298230   -16389.69787911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45395174
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548637 eV

  energy without entropy =     -215.53548637  energy(sigma->0) =     -215.53548637


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7622: real time    0.7641
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7376: real time    0.7394
  RMM-DIIS:  cpu time    3.4057: real time    3.4140
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8488: real time    0.8509
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.2627: real time    6.2780

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.7357448E-06  (-0.2541654E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708969 magnetization 

 Broyden mixing:
  rms(total) = 0.27446E-03    rms(broyden)= 0.27377E-03
  rms(prec ) = 0.30696E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2487
  2.3027  0.9147  0.5288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80234039
  -Hartree energ DENC   =    -33038.30053650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39419000
  PAW double counting   =     16386.52258641   -16389.92629884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42615262
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548564 eV

  energy without entropy =     -215.53548564  energy(sigma->0) =     -215.53548564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7636: real time    0.7655
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7381: real time    0.7399
  RMM-DIIS:  cpu time    2.7476: real time    2.7543
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8492: real time    0.8512
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    5.6073: real time    5.6209

 eigenvalue-minimisations  :   145
 total energy-change (2. order) : 0.2655943E-06  (-0.4131528E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709665 magnetization 

 Broyden mixing:
  rms(total) = 0.15346E-03    rms(broyden)= 0.15225E-03
  rms(prec ) = 0.16458E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2216
  2.1737  1.4840  0.7397  0.4891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80234039
  -Hartree energ DENC   =    -33038.29702136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39398420
  PAW double counting   =     16386.55343864   -16389.95726759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42934517
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548537 eV

  energy without entropy =     -215.53548537  energy(sigma->0) =     -215.53548537


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     89(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7638: real time    0.7657
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    2.2920: real time    2.2976
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2804: real time    4.2909

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.5774200E-07  (-0.7903108E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709665 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80234039
  -Hartree energ DENC   =    -33038.29567232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39389047
  PAW double counting   =     16386.57481465   -16389.97870441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43053962
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548531 eV

  energy without entropy =     -215.53548531  energy(sigma->0) =     -215.53548531


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2717       3 -85.2743       4 -62.1596       5 -62.1578
       6 -62.2169       7 -62.2189       8 -62.1559       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1567      13 -62.1571      14 -62.2083      15 -62.2181
      16 -82.9719      17 -82.9707      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9670      22 -82.9301      23 -82.9321      24 -82.9726      25 -82.9667
      26 -82.9280      27 -82.9383
 
 
 
 E-fermi :  -6.0210     XC(G=0):  -0.5958     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4706      2.00000
      4     -48.3139      2.00000
      5     -48.3109      2.00000
      6     -48.2550      2.00000
      7     -48.1890      2.00000
      8     -48.0597      2.00000
      9     -48.0506      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7723      2.00000
     13     -28.7693      2.00000
     14     -28.7640      2.00000
     15     -28.7612      2.00000
     16     -28.7475      2.00000
     17     -28.7398      2.00000
     18     -28.7357      2.00000
     19     -28.7326      2.00000
     20     -28.7280      2.00000
     21     -28.7252      2.00000
     22     -15.3665      2.00000
     23     -14.8576      2.00000
     24     -14.8543      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2635      2.00000
     28     -14.2603      2.00000
     29     -14.2085      2.00000
     30     -14.2059      2.00000
     31     -14.1848      2.00000
     32     -13.8722      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1493      2.00000
     40     -12.1460      2.00000
     41     -11.9675      2.00000
     42     -11.9394      2.00000
     43     -11.9340      2.00000
     44     -11.8220      2.00000
     45     -11.8203      2.00000
     46     -11.7693      2.00000
     47     -11.7673      2.00000
     48     -11.7592      2.00000
     49     -11.7452      2.00000
     50     -11.7101      2.00000
     51     -11.6781      2.00000
     52     -11.6757      2.00000
     53     -11.6505      2.00000
     54     -11.5892      2.00000
     55     -11.5791      2.00000
     56     -11.3568      2.00000
     57     -11.3550      2.00000
     58     -11.3360      2.00000
     59     -11.3185      2.00000
     60     -11.2423      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9302      2.00000
     66     -10.9257      2.00000
     67     -10.6708      2.00000
     68      -9.9766      2.00000
     69      -9.9669      2.00000
     70      -8.2198      2.00000
     71      -8.0971      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4807      2.00000
     75      -7.2165      2.00000
     76      -7.2071      2.00000
     77      -7.0218      2.00000
     78      -7.0179      2.00000
     79      -6.1555      2.00000
     80      -6.1453      2.00000
     81      -6.1163      2.00000
     82      -3.4002      0.00000
     83      -2.8167      0.00000
     84      -2.8109      0.00000
     85      -2.5876      0.00000
     86      -2.2440      0.00000
     87      -2.2086      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9617      0.00000
     91      -1.9568      0.00000
     92      -1.8702      0.00000
     93      -1.8597      0.00000
     94      -1.7961      0.00000
     95      -1.7357      0.00000
     96      -1.7284      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5711      0.00000
    100      -1.4662      0.00000
    101      -1.3159      0.00000
    102      -1.1885      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.395   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.531   0.000   5.143
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8501: real time    0.8522
    FORLOC:  cpu time    0.1433: real time    0.1437
    FORNL :  cpu time    3.5792: real time    3.5879
    STRESS:  cpu time   11.1776: real time   11.2049
    FORCOR:  cpu time    0.9022: real time    0.9044
    FORHAR:  cpu time    0.3172: real time    0.3179
    MIXING:  cpu time    0.0220: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47553  7906.10963  6710.20598    47.95457   -19.51106   404.82466
  Hartree 11250.58967 11643.50600 10144.21960    73.16564   -57.67362   725.34290
  E(xc)    -741.38487  -743.56807  -741.59536    -0.17266     0.22510    -2.04106
  Local  -21224.45597-21724.24292-18970.00078  -126.28337    83.89859 -1191.04592
  n-local  -353.31182  -347.01735  -352.77592     0.53680    -0.59760     6.06736
  augment   305.53801   311.35517   306.13300     0.45374    -0.61204     5.35020
  Kinetic  2880.92496  2936.28499  2886.21124     4.34476    -5.73856    51.55478
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78580    -0.73386    -0.76356    -0.00053    -0.00920     0.05292
  in kB      -0.14622    -0.13656    -0.14209    -0.00010    -0.00171     0.00985
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.164E-03 -.928E-03 0.257E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.110E-03 0.553E-03 -.180E-03
   -.467E+03 -.395E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.615E-01 -.178E+01   0.694E-03 -.541E-03 0.722E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.280E-03 -.156E-03 -.840E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.966E-04 -.129E-03 0.293E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.336E-03 -.449E-03 0.389E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.181E-03 -.141E-03 -.172E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.135E-03 0.122E-04 -.140E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.147E-03 0.400E-04 0.115E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.163E-03 0.811E-04 -.187E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.307E-05 0.186E-03 -.128E-04
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   0.198E-03 -.302E-03 0.165E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.128E-03 -.287E-03 0.217E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.119E-03 -.226E-03 0.139E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.172E+03   0.668E+01 -.123E+02 0.868E+01   0.301E-03 -.573E-03 0.344E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.153E-03 -.169E-03 0.511E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.446E-04 -.175E-03 0.173E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.520E-03 -.131E-03 0.560E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.915E-04 -.834E-04 -.874E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.326E-04 0.190E-04 -.100E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.103E-03 0.370E-04 0.172E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.103E-03 0.683E-04 -.122E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.689E-04 0.150E-03 -.849E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.841E-04 -.398E-03 0.297E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.242E-03 -.402E-03 0.112E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.887E-04 -.286E-03 0.114E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.245E+02 0.454E+02 -.318E+02   -.221E-04 -.749E-04 -.786E-04
 -----------------------------------------------------------------------------------------------
   0.210E+00 -.142E+01 0.309E+00   0.512E-12 0.284E-12 -.455E-12   -.212E+00 0.142E+01 -.312E+00   0.244E-02 -.430E-02 0.272E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002001     -0.002299     -0.011727
      9.43321     11.41925      9.27415         0.002159     -0.005004     -0.009551
     11.17089     10.08594     11.20853         0.002649     -0.004826     -0.004465
     10.78527      8.42036      8.15802        -0.003434     -0.004501      0.000726
      8.01872      8.65475     10.88428        -0.000917     -0.004870     -0.003213
      9.86849      6.77369     10.15149        -0.004430      0.002522      0.001290
      8.07026      8.11469      8.19945         0.000286     -0.001491      0.003529
     10.86514     11.27777      7.96453         0.000641      0.003845      0.003183
      8.00020     11.50185     10.58801         0.002197      0.003175     -0.000553
      8.16183     11.64147      7.87079         0.003035     -0.002342      0.004805
      9.95015     13.20856      9.68152        -0.006479     -0.000449     -0.004434
     12.55294      9.92499      9.84746        -0.000902      0.000152      0.005868
      9.73974     10.27033     12.51300         0.007355      0.002706      0.005947
     12.06613     11.59334     11.95741        -0.000806     -0.004154     -0.000109
     11.92096      8.62975     12.18368        -0.014131      0.034234     -0.017098
     11.54747      8.22380      7.30798         0.001057     -0.001683     -0.000884
      7.14898      8.59676     11.64736        -0.001320     -0.006912      0.002766
     10.13536      5.70649     10.51851        -0.000270     -0.003813     -0.005915
      7.27000      7.83882      7.40687        -0.006615      0.002253     -0.004554
     11.65402     11.33235      7.11781         0.001736      0.003841      0.000160
      7.09587     11.68680     11.28807         0.000820      0.002277      0.003295
      7.39607     11.81042      7.01634         0.001351      0.004889      0.000506
     10.24505     14.30657      9.91004        -0.002521      0.003026     -0.002746
     13.48117      9.83841      9.15970         0.003202     -0.002464      0.002768
      9.00598     10.38922     13.40169        -0.001541      0.003946      0.005452
     12.63335     12.48466     12.43570        -0.000869      0.003091      0.000375
     12.38988      7.76207     12.79289         0.019746     -0.025148      0.024578
 -----------------------------------------------------------------------------------
    total drift:                                0.000217      0.000336     -0.000020


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548531 eV

  energy  without entropy=     -215.53548531  energy(sigma->0) =     -215.53548531
 
 d Force =-0.1352911E-05[-0.342E-04, 0.315E-04]  d Energy =-0.1455428E-05 0.103E-06
 d Force = 0.9924991E-01[ 0.991E-01, 0.994E-01]  d Ewald  = 0.9924991E-01 0.611E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2333: real time    1.2363


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  44/ 81
  Displacement:        2/  2
  Total:              88/162
    WAVPRE:  cpu time    0.2914: real time    1.2164
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2703: real time    0.2709
     LOOP+:  cpu time   54.0985: real time   55.1570


--------------------------------------- Iteration     90(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7670: real time    0.7694
    SETDIJ:  cpu time    0.4691: real time    0.4702
     EDDAV:  cpu time    3.6995: real time    3.7085
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8519: real time    0.8539
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8077: real time    5.8224

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.5431466E-05  (-0.9603773E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708810 magnetization 

 Broyden mixing:
  rms(total) = 0.70162E-03    rms(broyden)= 0.70080E-03
  rms(prec ) = 0.72266E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76570964
  -Hartree energ DENC   =    -33038.26915360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39370912
  PAW double counting   =     16386.59369378   -16389.99746272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42037253
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549080 eV

  energy without entropy =     -215.53549080  energy(sigma->0) =     -215.53549080


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7639: real time    0.7662
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    3.4735: real time    3.4819
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3354: real time    6.3512

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4493268E-06  (-0.8016344E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709326 magnetization 

 Broyden mixing:
  rms(total) = 0.45142E-03    rms(broyden)= 0.45098E-03
  rms(prec ) = 0.46680E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3840
  1.3840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76570964
  -Hartree energ DENC   =    -33038.26343203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39354332
  PAW double counting   =     16386.58262799   -16389.98679685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42552884
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549125 eV

  energy without entropy =     -215.53549125  energy(sigma->0) =     -215.53549125


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7634: real time    0.7653
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    3.1901: real time    3.1979
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0527: real time    6.0675

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.2954148E-06  (-0.9770847E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708515 magnetization 

 Broyden mixing:
  rms(total) = 0.34659E-03    rms(broyden)= 0.34605E-03
  rms(prec ) = 0.37157E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3582
  2.2238  0.4927

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76570964
  -Hartree energ DENC   =    -33038.26531546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39340221
  PAW double counting   =     16386.56096662   -16389.96493366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42370641
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549155 eV

  energy without entropy =     -215.53549155  energy(sigma->0) =     -215.53549155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     90(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7644: real time    0.7663
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7400: real time    0.7418
  RMM-DIIS:  cpu time    2.5370: real time    2.5432
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.5276: real time    4.5386

 eigenvalue-minimisations  :   131
 total energy-change (2. order) :-0.3710738E-07  (-0.2568904E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708515 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.76570964
  -Hartree energ DENC   =    -33038.26203680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39331111
  PAW double counting   =     16386.52728716   -16389.93155010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42659811
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549159 eV

  energy without entropy =     -215.53549159  energy(sigma->0) =     -215.53549159


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2716       3 -85.2749       4 -62.1595       5 -62.1577
       6 -62.2168       7 -62.2187       8 -62.1559       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1566      13 -62.1576      14 -62.2090      15 -62.2183
      16 -82.9718      17 -82.9706      18 -82.9353      19 -82.9364      20 -82.9662
      21 -82.9669      22 -82.9300      23 -82.9320      24 -82.9726      25 -82.9671
      26 -82.9286      27 -82.9375
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5953     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4707      2.00000
      4     -48.3139      2.00000
      5     -48.3109      2.00000
      6     -48.2550      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0506      2.00000
     10     -28.8820      2.00000
     11     -28.8767      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7611      2.00000
     16     -28.7463      2.00000
     17     -28.7396      2.00000
     18     -28.7357      2.00000
     19     -28.7320      2.00000
     20     -28.7279      2.00000
     21     -28.7255      2.00000
     22     -15.3665      2.00000
     23     -14.8575      2.00000
     24     -14.8544      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2635      2.00000
     28     -14.2603      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8723      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1492      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9394      2.00000
     43     -11.9340      2.00000
     44     -11.8220      2.00000
     45     -11.8202      2.00000
     46     -11.7691      2.00000
     47     -11.7672      2.00000
     48     -11.7592      2.00000
     49     -11.7451      2.00000
     50     -11.7102      2.00000
     51     -11.6779      2.00000
     52     -11.6758      2.00000
     53     -11.6504      2.00000
     54     -11.5892      2.00000
     55     -11.5791      2.00000
     56     -11.3568      2.00000
     57     -11.3547      2.00000
     58     -11.3359      2.00000
     59     -11.3184      2.00000
     60     -11.2421      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0376      2.00000
     64     -11.0364      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9766      2.00000
     69      -9.9668      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4807      2.00000
     75      -7.2167      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0186      2.00000
     79      -6.1555      2.00000
     80      -6.1449      2.00000
     81      -6.1165      2.00000
     82      -3.3999      0.00000
     83      -2.8167      0.00000
     84      -2.8105      0.00000
     85      -2.5878      0.00000
     86      -2.2440      0.00000
     87      -2.2086      0.00000
     88      -2.2066      0.00000
     89      -2.0751      0.00000
     90      -1.9617      0.00000
     91      -1.9570      0.00000
     92      -1.8709      0.00000
     93      -1.8598      0.00000
     94      -1.7960      0.00000
     95      -1.7358      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4659      0.00000
    101      -1.3164      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.531   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8513: real time    0.8534
    FORLOC:  cpu time    0.1457: real time    0.1460
    FORNL :  cpu time    3.5789: real time    3.5876
    STRESS:  cpu time   11.1785: real time   11.2057
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0212: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.44449  7906.05181  6710.25821    47.96952   -19.48435   404.82299
  Hartree 11250.55799 11643.40649 10144.30339    73.18578   -57.67287   725.36493
  E(xc)    -741.38420  -743.56705  -741.59505    -0.17278     0.22520    -2.04121
  Local  -21224.39617-21724.07975-18970.15132  -126.32028    83.87709 -1191.07112
  n-local  -353.30890  -347.01520  -352.77076     0.53551    -0.60050     6.06978
  augment   305.53762   311.35529   306.13222     0.45415    -0.61129     5.34913
  Kinetic  2880.92358  2936.27215  2886.21626     4.34997    -5.73772    51.55552
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78688    -0.73756    -0.76836     0.00187    -0.00443     0.05002
  in kB      -0.14643    -0.13725    -0.14298     0.00035    -0.00082     0.00931
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.193E-03 0.238E-03 0.372E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.802E-04 0.972E-04 0.914E-04
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.582E-01 -.177E+01   -.111E-03 0.470E-03 0.808E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.705E-04 0.749E-04 0.448E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.631E-04 0.620E-04 0.675E-05
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.852E-04 0.958E-04 -.131E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.518E-04 0.922E-04 0.617E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.615E-04 0.256E-04 0.554E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.750E-04 -.862E-05 -.595E-06
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.388E-04 -.440E-05 0.584E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.110E-04 -.759E-04 0.485E-04
   -.250E+03 0.695E+01 0.557E+01   0.235E+03 -.562E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   0.687E-04 0.967E-04 0.527E-05
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.358E-04 0.309E-04 0.164E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.159E-03 0.126E-03 0.268E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.990E+02 0.172E+03   0.668E+01 -.123E+02 0.867E+01   -.191E-03 0.894E-03 0.381E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.593E-04 0.741E-04 0.337E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.132E-03 0.695E-04 0.306E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.682E-04 -.432E-04 0.466E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.703E-04 0.899E-04 0.706E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.624E-04 0.385E-04 0.335E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.967E-04 -.853E-05 0.193E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.213E-04 0.158E-04 0.289E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.149E-04 -.125E-03 0.581E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.307E-04 0.928E-04 0.886E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.248E-04 0.190E-04 0.304E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.295E-03 0.328E-03 0.385E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.245E+02 0.454E+02 -.318E+02   0.160E-03 0.400E-03 0.900E-03
 -----------------------------------------------------------------------------------------------
   0.206E+00 -.144E+01 0.275E+00   0.284E-12 0.284E-12 -.455E-12   -.206E+00 0.144E+01 -.280E+00   0.365E-03 0.317E-02 0.402E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001821     -0.002326     -0.011512
      9.43321     11.41925      9.27415         0.002383     -0.005002     -0.009591
     11.17089     10.08594     11.20853         0.002654     -0.002474     -0.002150
     10.78527      8.42036      8.15802        -0.003464     -0.004588      0.000819
      8.01872      8.65475     10.88428        -0.000804     -0.004977     -0.003281
      9.86849      6.77369     10.15149        -0.004377      0.002683      0.001334
      8.07026      8.11469      8.19945         0.000273     -0.001402      0.003504
     10.86514     11.27777      7.96453         0.000554      0.003946      0.003170
      8.00020     11.50185     10.58801         0.002222      0.003265     -0.000684
      8.16183     11.64147      7.87079         0.002913     -0.002377      0.004836
      9.95015     13.20856      9.68152        -0.006452     -0.000561     -0.004396
     12.55294      9.92499      9.84746        -0.000965     -0.000700      0.005744
      9.73974     10.27033     12.51300         0.006002      0.002861      0.005831
     12.06613     11.59334     11.95741        -0.000515     -0.002411     -0.000446
     11.92096      8.63025     12.18418        -0.009043      0.021636     -0.014764
     11.54747      8.22380      7.30798         0.001040     -0.001646     -0.000887
      7.14898      8.59676     11.64736        -0.001375     -0.006881      0.002783
     10.13536      5.70649     10.51851        -0.000230     -0.003791     -0.005872
      7.27000      7.83882      7.40687        -0.006659      0.002235     -0.004585
     11.65402     11.33235      7.11781         0.001738      0.003835      0.000194
      7.09587     11.68680     11.28807         0.000780      0.002293      0.003310
      7.39607     11.81042      7.01634         0.001375      0.004914      0.000490
     10.24505     14.30657      9.91004        -0.002537      0.003155     -0.002762
     13.48117      9.83841      9.15970         0.003214     -0.002309      0.002764
      9.00598     10.38922     13.40169        -0.001175      0.003890      0.005275
     12.63335     12.48466     12.43570        -0.001195      0.002298      0.000229
     12.38988      7.76207     12.79289         0.015463     -0.015567      0.020646
 -----------------------------------------------------------------------------------
    total drift:                                0.000332     -0.000214     -0.000096


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549159 eV

  energy  without entropy=     -215.53549159  energy(sigma->0) =     -215.53549159
 
 d Force = 0.6002033E-05[ 0.344E-05, 0.857E-05]  d Energy = 0.6271057E-05-0.269E-06
 d Force = 0.3663075E-01[ 0.367E-01, 0.365E-01]  d Ewald  = 0.3663075E-01-0.506E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2360: real time    1.2390


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  45/ 81
  Displacement:        1/  2
  Total:              89/162
    WAVPRE:  cpu time    0.3360: real time    0.3395
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2708: real time    0.2715
     LOOP+:  cpu time   42.0674: real time   42.1743


--------------------------------------- Iteration     91(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7672: real time    0.7701
    SETDIJ:  cpu time    0.4675: real time    0.4686
     EDDAV:  cpu time    3.7058: real time    3.7148
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.8128: real time    5.8280

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3460755E-05  (-0.2064301E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706430 magnetization 

 Broyden mixing:
  rms(total) = 0.14205E-02    rms(broyden)= 0.14198E-02
  rms(prec ) = 0.14617E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93814928
  -Hartree energ DENC   =    -33038.47385540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39246442
  PAW double counting   =     16386.51506660   -16389.91936102
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38633749
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548809 eV

  energy without entropy =     -215.53548809  energy(sigma->0) =     -215.53548809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7732: real time    0.7752
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    3.6684: real time    3.6774
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5385: real time    6.5546

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.8805218E-06  (-0.2733069E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707174 magnetization 

 Broyden mixing:
  rms(total) = 0.10468E-02    rms(broyden)= 0.10465E-02
  rms(prec ) = 0.10726E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4764
  1.4764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93814928
  -Hartree energ DENC   =    -33038.44568821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39189192
  PAW double counting   =     16386.36834248   -16389.77364661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41292335
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548897 eV

  energy without entropy =     -215.53548897  energy(sigma->0) =     -215.53548897


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7732: real time    0.7751
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7403: real time    0.7421
  RMM-DIIS:  cpu time    3.4915: real time    3.5000
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3630: real time    6.3785

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.2787565E-06  (-0.3079042E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705055 magnetization 

 Broyden mixing:
  rms(total) = 0.54775E-03    rms(broyden)= 0.54739E-03
  rms(prec ) = 0.57715E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5385
  0.6920  2.3850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93814928
  -Hartree energ DENC   =    -33038.43619584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39109726
  PAW double counting   =     16386.21835182   -16389.62284289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42243384
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548869 eV

  energy without entropy =     -215.53548869  energy(sigma->0) =     -215.53548869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7677
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    3.3492: real time    3.3573
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    6.2151: real time    6.2302

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.6517585E-06  (-0.9866913E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707646 magnetization 

 Broyden mixing:
  rms(total) = 0.20616E-03    rms(broyden)= 0.20527E-03
  rms(prec ) = 0.23027E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2681
  2.3152  0.8861  0.6029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93814928
  -Hartree energ DENC   =    -33038.41157368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39077454
  PAW double counting   =     16386.05276908   -16389.45846867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44552410
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548804 eV

  energy without entropy =     -215.53548804  energy(sigma->0) =     -215.53548804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     91(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7667
    SETDIJ:  cpu time    0.4671: real time    0.4683
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    2.5601: real time    2.5663
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.5524: real time    4.5635

 eigenvalue-minimisations  :   132
 total energy-change (2. order) : 0.2070010E-07  (-0.2181161E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707646 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.93814928
  -Hartree energ DENC   =    -33038.41850132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39091721
  PAW double counting   =     16386.05269614   -16389.45794866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43918619
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548802 eV

  energy without entropy =     -215.53548802  energy(sigma->0) =     -215.53548802


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2720       3 -85.2756       4 -62.1599       5 -62.1581
       6 -62.2171       7 -62.2192       8 -62.1562       9 -62.1529      10 -62.2119
      11 -62.2145      12 -62.1577      13 -62.1578      14 -62.2094      15 -62.2171
      16 -82.9723      17 -82.9711      18 -82.9356      19 -82.9368      20 -82.9664
      21 -82.9672      22 -82.9303      23 -82.9323      24 -82.9734      25 -82.9673
      26 -82.9290      27 -82.9319
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0511      2.00000
     10     -28.8825      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7423      2.00000
     17     -28.7391      2.00000
     18     -28.7359      2.00000
     19     -28.7282      2.00000
     20     -28.7271      2.00000
     21     -28.7257      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1524      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8194      2.00000
     46     -11.7692      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7443      2.00000
     50     -11.7103      2.00000
     51     -11.6776      2.00000
     52     -11.6761      2.00000
     53     -11.6499      2.00000
     54     -11.5891      2.00000
     55     -11.5786      2.00000
     56     -11.3570      2.00000
     57     -11.3531      2.00000
     58     -11.3352      2.00000
     59     -11.3177      2.00000
     60     -11.2409      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9814      2.00000
     73      -7.9704      2.00000
     74      -7.4814      2.00000
     75      -7.2172      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0192      2.00000
     79      -6.1559      2.00000
     80      -6.1458      2.00000
     81      -6.1166      2.00000
     82      -3.4006      0.00000
     83      -2.8171      0.00000
     84      -2.8113      0.00000
     85      -2.5881      0.00000
     86      -2.2447      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0756      0.00000
     90      -1.9621      0.00000
     91      -1.9578      0.00000
     92      -1.8710      0.00000
     93      -1.8600      0.00000
     94      -1.7966      0.00000
     95      -1.7364      0.00000
     96      -1.7289      0.00000
     97      -1.6573      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3162      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.964   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8512: real time    0.8533
    FORLOC:  cpu time    0.1451: real time    0.1454
    FORNL :  cpu time    3.5769: real time    3.5856
    STRESS:  cpu time   11.1764: real time   11.2036
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3166: real time    0.3173
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.58175  7906.13167  6710.21351    48.01200   -19.44507   404.78366
  Hartree 11250.66980 11643.51938 10144.20714    73.15731   -57.65847   725.35108
  E(xc)    -741.38171  -743.56472  -741.59196    -0.17255     0.22501    -2.04113
  Local  -21224.65598-21724.30768-18970.00776  -126.31227    83.83545 -1191.02528
  n-local  -353.30043  -346.99507  -352.76265     0.52807    -0.60771     6.07305
  augment   305.53729   311.35284   306.13191     0.45484    -0.61068     5.34876
  Kinetic  2880.91341  2936.26032  2886.19129     4.35070    -5.72531    51.54973
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79716    -0.76457    -0.77982     0.01809     0.01322     0.03987
  in kB      -0.14834    -0.14227    -0.14511     0.00337     0.00246     0.00742
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.495E-03 0.541E-03 0.152E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.428E-03 -.503E-03 0.238E-03
   -.467E+03 -.397E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.538E-01 -.178E+01   -.617E-03 -.649E-03 -.170E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.965E-04 0.714E-04 0.373E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.475E-04 0.664E-04 -.231E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.229E-03 0.333E-03 -.381E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.788E-04 0.363E-05 0.534E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.257E-03 -.897E-04 -.145E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.183E-03 -.269E-04 0.161E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.201E-03 0.331E-04 -.247E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.114E-03 0.266E-03 0.528E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.487E+01   0.143E+02 -.134E+01 -.105E+02   -.667E-03 0.237E-03 0.146E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.239E-03 0.165E-03 -.800E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.534E-03 -.390E-03 -.653E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.995E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.944E-03 0.142E-02 -.197E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.795E-04 0.116E-03 -.123E-07
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.111E-03 0.116E-03 -.233E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.436E-03 0.127E-03 -.628E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.332E-04 0.381E-05 0.220E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.485E-04 -.102E-03 0.978E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.790E-05 -.486E-04 -.301E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.216E-04 -.388E-04 -.350E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.409E-04 -.515E-04 -.176E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.171E-03 0.273E-03 -.388E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.251E-03 0.351E-03 -.514E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.250E-03 0.171E-03 -.431E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.530E-03 -.125E-02 -.154E-03
 -----------------------------------------------------------------------------------------------
   0.186E+00 -.140E+01 0.308E+00   0.398E-12 -.171E-12 -.284E-12   -.183E+00 0.140E+01 -.300E+00   -.249E-02 0.114E-02 -.758E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001752     -0.001702     -0.011553
      9.43321     11.41925      9.27415         0.001746     -0.004738     -0.009771
     11.17089     10.08594     11.20853         0.000894     -0.000092     -0.008985
     10.78527      8.42036      8.15802        -0.003403     -0.004700      0.000364
      8.01872      8.65475     10.88428        -0.001324     -0.005031     -0.003120
      9.86849      6.77369     10.15149        -0.004301      0.001777      0.001487
      8.07026      8.11469      8.19945         0.000255     -0.001610      0.003508
     10.86514     11.27777      7.96453         0.000651      0.003942      0.003158
      8.00020     11.50185     10.58801         0.002146      0.003280     -0.000522
      8.16183     11.64147      7.87079         0.002951     -0.002422      0.004578
      9.95015     13.20856      9.68152        -0.006416     -0.000352     -0.004377
     12.55294      9.92499      9.84746        -0.000171      0.000407      0.004184
      9.73974     10.27033     12.51300         0.006566      0.002496      0.006602
     12.06613     11.59334     11.95741        -0.000304     -0.001853      0.000447
     11.92096      8.63025     12.18318         0.012067     -0.018850      0.021135
     11.54747      8.22380      7.30798         0.000912     -0.001586     -0.000676
      7.14898      8.59676     11.64736        -0.001044     -0.006844      0.002574
     10.13536      5.70649     10.51851        -0.000355     -0.003278     -0.006054
      7.27000      7.83882      7.40687        -0.006471      0.002374     -0.004433
     11.65402     11.33235      7.11781         0.001712      0.003851      0.000120
      7.09587     11.68680     11.28807         0.000870      0.002261      0.003248
      7.39607     11.81042      7.01634         0.001443      0.004927      0.000639
     10.24505     14.30657      9.91004        -0.002562      0.003003     -0.002803
     13.48117      9.83841      9.15970         0.002548     -0.002506      0.003496
      9.00598     10.38922     13.40169        -0.001114      0.003912      0.005027
     12.63335     12.48466     12.43570        -0.001159      0.002086      0.000122
     12.38988      7.76207     12.79289        -0.004385      0.021250     -0.008395
 -----------------------------------------------------------------------------------
    total drift:                                0.000398     -0.000172      0.000510


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548802 eV

  energy  without entropy=     -215.53548802  energy(sigma->0) =     -215.53548802
 
 d Force =-0.3185150E-05[-0.211E-04, 0.148E-04]  d Energy =-0.3568555E-05 0.383E-06
 d Force =-0.1724397E+00[-0.172E+00,-0.172E+00]  d Ewald  =-0.1724396E+00-0.279E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2340: real time    1.2370


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  45/ 81
  Displacement:        2/  2
  Total:              90/162
    WAVPRE:  cpu time    0.3375: real time    0.3403
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   48.8198: real time   48.9427


--------------------------------------- Iteration     92(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7661: real time    0.7688
    SETDIJ:  cpu time    0.4683: real time    0.4694
     EDDAV:  cpu time    3.7075: real time    3.7165
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8139: real time    5.8289

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1324708E-05  (-0.1893947E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706084 magnetization 

 Broyden mixing:
  rms(total) = 0.10092E-02    rms(broyden)= 0.10083E-02
  rms(prec ) = 0.10330E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.66058393
  -Hartree energ DENC   =    -33038.15562097
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38993687
  PAW double counting   =     16386.03633274   -16389.44163009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42347471
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548671 eV

  energy without entropy =     -215.53548671  energy(sigma->0) =     -215.53548671


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7670
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.7052: real time    3.7142
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5675: real time    6.5838

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.2607627E-05  (-0.3468865E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705910 magnetization 

 Broyden mixing:
  rms(total) = 0.70325E-03    rms(broyden)= 0.70292E-03
  rms(prec ) = 0.72387E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2679
  1.2679

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.66058393
  -Hartree energ DENC   =    -33038.15385846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38959713
  PAW double counting   =     16385.90183749   -16389.30681076
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42522418
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548932 eV

  energy without entropy =     -215.53548932  energy(sigma->0) =     -215.53548932


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7708
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7397: real time    0.7415
  RMM-DIIS:  cpu time    3.5710: real time    3.5797
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8504: real time    0.8525
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4379: real time    6.4536

 eigenvalue-minimisations  :   197
 total energy-change (2. order) : 0.1347180E-06  (-0.1863460E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706648 magnetization 

 Broyden mixing:
  rms(total) = 0.38172E-03    rms(broyden)= 0.38122E-03
  rms(prec ) = 0.39658E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4900
  0.8073  2.1728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.66058393
  -Hartree energ DENC   =    -33038.14996361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38969637
  PAW double counting   =     16385.79965803   -16389.20474622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42910321
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548919 eV

  energy without entropy =     -215.53548919  energy(sigma->0) =     -215.53548919


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7693
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    3.2261: real time    3.2339
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8497: real time    0.8518
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.0890: real time    6.1039

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.2312991E-06  (-0.6799746E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705399 magnetization 

 Broyden mixing:
  rms(total) = 0.18176E-03    rms(broyden)= 0.18075E-03
  rms(prec ) = 0.20307E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2596
  2.3000  0.9023  0.5766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.66058393
  -Hartree energ DENC   =    -33038.15476304
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38963599
  PAW double counting   =     16385.73141294   -16389.13574078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42500398
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548942 eV

  energy without entropy =     -215.53548942  energy(sigma->0) =     -215.53548942


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     92(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7695: real time    0.7714
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7386: real time    0.7404
  RMM-DIIS:  cpu time    2.5301: real time    2.5363
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5251: real time    4.5362

 eigenvalue-minimisations  :   129
 total energy-change (2. order) : 0.7231938E-07  (-0.1396239E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705399 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.66058393
  -Hartree energ DENC   =    -33038.15083209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38959626
  PAW double counting   =     16385.71284603   -16389.11742699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42864200
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548934 eV

  energy without entropy =     -215.53548934  energy(sigma->0) =     -215.53548934


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2719       3 -85.2755       4 -62.1598       5 -62.1581
       6 -62.2172       7 -62.2193       8 -62.1561       9 -62.1529      10 -62.2118
      11 -62.2146      12 -62.1572      13 -62.1578      14 -62.2093      15 -62.2174
      16 -82.9697      17 -82.9711      18 -82.9357      19 -82.9369      20 -82.9663
      21 -82.9672      22 -82.9304      23 -82.9323      24 -82.9729      25 -82.9673
      26 -82.9289      27 -82.9345
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5938     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4738      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0511      2.00000
     10     -28.8813      2.00000
     11     -28.8761      2.00000
     12     -28.7711      2.00000
     13     -28.7689      2.00000
     14     -28.7634      2.00000
     15     -28.7605      2.00000
     16     -28.7437      2.00000
     17     -28.7396      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7282      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2088      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2822      2.00000
     37     -12.2808      2.00000
     38     -12.1517      2.00000
     39     -12.1492      2.00000
     40     -12.1457      2.00000
     41     -11.9674      2.00000
     42     -11.9393      2.00000
     43     -11.9340      2.00000
     44     -11.8220      2.00000
     45     -11.8198      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0372      2.00000
     64     -11.0360      2.00000
     65     -10.9301      2.00000
     66     -10.9252      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0222      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8173      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2070      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7289      0.00000
     97      -1.6576      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.552   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.533   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8496: real time    0.8517
    FORLOC:  cpu time    0.1437: real time    0.1440
    FORNL :  cpu time    3.5770: real time    3.5857
    STRESS:  cpu time   11.1825: real time   11.2097
    FORCOR:  cpu time    0.9039: real time    0.9061
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.62456  7906.02843  6709.99638    47.93902   -19.50443   404.79336
  Hartree 11250.67329 11643.36748 10144.11570    73.10910   -57.66526   725.28682
  E(xc)    -741.38002  -743.56327  -741.59125    -0.17267     0.22502    -2.04116
  Local  -21224.69675-21724.02914-18969.72433  -126.19747    83.88760 -1190.94884
  n-local  -353.30106  -347.00233  -352.75877     0.53110    -0.60298     6.06911
  augment   305.53769   311.35431   306.13303     0.45408    -0.61093     5.34852
  Kinetic  2880.89410  2936.25467  2886.19460     4.35095    -5.73081    51.55857
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80948    -0.75115    -0.79594     0.01412    -0.00179     0.06639
  in kB      -0.15063    -0.13978    -0.14811     0.00263    -0.00033     0.01235
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.686E+00   -.122E-02 0.973E-04 0.699E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.409E-03 0.541E-03 -.107E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.563E-01 -.178E+01   0.136E-03 0.720E-03 0.928E-03
   -.701E+02 0.161E+03 0.181E+03   0.586E+02 -.158E+03 -.168E+03   0.116E+02 -.305E+01 -.130E+02   -.334E-03 0.269E-03 0.706E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.878E-04 -.126E-04 0.920E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.160E-03 -.575E-04 0.313E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.235E-03 0.608E-04 0.206E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.219E-03 0.297E-03 0.202E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.736E-04 0.296E-04 -.944E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.844E-04 0.208E-04 0.221E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.707E-04 -.141E-03 -.133E-05
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.322E-03 0.119E-03 0.133E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.249E-03 0.203E-05 0.409E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.278E-03 0.365E-03 0.355E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.366E-03 -.584E-03 0.954E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.167E-02 -.228E-05 -.610E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.202E-04 -.137E-04 0.443E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.865E-04 -.651E-04 0.419E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.274E-03 0.456E-04 0.156E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.178E-03 0.445E-03 0.218E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.154E-04 0.296E-05 -.435E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.105E-04 0.335E-04 0.140E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.155E-04 -.282E-04 0.416E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.696E-04 0.256E-03 0.415E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.794E-05 -.753E-04 0.173E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.789E-04 0.209E-04 0.172E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.417E-03 0.791E-03 0.234E-04
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.142E+01 0.311E+00   0.227E-12 0.171E-12 -.568E-13   -.194E+00 0.141E+01 -.318E+00   -.839E-03 0.314E-02 0.608E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001032     -0.002406     -0.013562
      9.43321     11.41925      9.27415         0.002038     -0.004907     -0.009481
     11.17089     10.08594     11.20853         0.001428     -0.000974     -0.005826
     10.78527      8.42036      8.15802         0.018967     -0.009723     -0.021969
      8.01872      8.65475     10.88428        -0.001064     -0.004900     -0.002895
      9.86849      6.77369     10.15149        -0.004251      0.001806      0.001737
      8.07026      8.11469      8.19945        -0.000245     -0.001595      0.003413
     10.86514     11.27777      7.96453         0.000871      0.003890      0.002877
      8.00020     11.50185     10.58801         0.002142      0.003344     -0.000542
      8.16183     11.64147      7.87079         0.002887     -0.002322      0.004623
      9.95015     13.20856      9.68152        -0.006459     -0.000516     -0.004427
     12.55294      9.92499      9.84746        -0.000177     -0.000219      0.004748
      9.73974     10.27033     12.51300         0.006302      0.002687      0.006406
     12.06613     11.59334     11.95741        -0.000341     -0.002124      0.000070
     11.92096      8.63025     12.18368         0.001692      0.001197      0.003343
     11.54797      8.22380      7.30798        -0.021991      0.003797      0.023365
      7.14898      8.59676     11.64736        -0.001211     -0.006880      0.002629
     10.13536      5.70649     10.51851        -0.000371     -0.003267     -0.006135
      7.27000      7.83882      7.40687        -0.006324      0.002355     -0.004366
     11.65402     11.33235      7.11781         0.001566      0.003857      0.000358
      7.09587     11.68680     11.28807         0.000879      0.002238      0.003254
      7.39607     11.81042      7.01634         0.001447      0.004894      0.000629
     10.24505     14.30657      9.91004        -0.002560      0.003006     -0.002762
     13.48117      9.83841      9.15970         0.002697     -0.002337      0.003315
      9.00598     10.38922     13.40169        -0.001123      0.003898      0.005075
     12.63335     12.48466     12.43570        -0.001187      0.002178      0.000182
     12.38988      7.76207     12.79289         0.005418      0.003026      0.005939
 -----------------------------------------------------------------------------------
    total drift:                                0.000390      0.000017     -0.000227


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548934 eV

  energy  without entropy=     -215.53548934  energy(sigma->0) =     -215.53548934
 
 d Force = 0.8498154E-06[-0.932E-05, 0.110E-04]  d Energy = 0.1327880E-05-0.478E-06
 d Force = 0.2775653E+00[ 0.278E+00, 0.278E+00]  d Ewald  = 0.2775653E+00 0.000E+00


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2376: real time    1.2406


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  46/ 81
  Displacement:        1/  2
  Total:              91/162
    WAVPRE:  cpu time    0.3318: real time    0.3396
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   48.7742: real time   49.0097


--------------------------------------- Iteration     93(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7729
    SETDIJ:  cpu time    0.4688: real time    0.4699
     EDDAV:  cpu time    3.7064: real time    3.7173
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8504: real time    0.8528
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8152: real time    5.8332

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7022143E-05  (-0.5535943E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709753 magnetization 

 Broyden mixing:
  rms(total) = 0.15096E-02    rms(broyden)= 0.15079E-02
  rms(prec ) = 0.15438E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04330137
  -Hartree energ DENC   =    -33038.46494796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39256662
  PAW double counting   =     16385.70661168   -16389.11117998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50021965
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548239 eV

  energy without entropy =     -215.53548239  energy(sigma->0) =     -215.53548239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7720
    SETDIJ:  cpu time    0.4693: real time    0.4704
    EDDIAG:  cpu time    0.7404: real time    0.7427
  RMM-DIIS:  cpu time    3.5899: real time    3.5998
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8509: real time    0.8529
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4588: real time    6.4770

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6906306E-05  (-0.9234189E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709441 magnetization 

 Broyden mixing:
  rms(total) = 0.92163E-03    rms(broyden)= 0.92131E-03
  rms(prec ) = 0.95402E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4055
  1.4055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04330137
  -Hartree energ DENC   =    -33038.49277618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39367621
  PAW double counting   =     16386.14219193   -16389.54649803
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47377012
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548930 eV

  energy without entropy =     -215.53548930  energy(sigma->0) =     -215.53548930


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7712: real time    0.7735
    SETDIJ:  cpu time    0.4681: real time    0.4696
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.5134: real time    3.5235
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8531
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3837: real time    6.4019

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.5246038E-06  (-0.5292095E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710009 magnetization 

 Broyden mixing:
  rms(total) = 0.39124E-03    rms(broyden)= 0.39072E-03
  rms(prec ) = 0.40856E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5283
  0.9351  2.1215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04330137
  -Hartree energ DENC   =    -33038.51028102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39442407
  PAW double counting   =     16386.48874662   -16389.89369792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45636742
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548878 eV

  energy without entropy =     -215.53548878  energy(sigma->0) =     -215.53548878


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     93(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7681
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7400: real time    0.7423
  RMM-DIIS:  cpu time    3.2311: real time    3.2398
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    5.2243: real time    5.2386

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.4415779E-07  (-0.8242629E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710009 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04330137
  -Hartree energ DENC   =    -33038.52494209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39474102
  PAW double counting   =     16386.72011272   -16390.12488230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44220507
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548882 eV

  energy without entropy =     -215.53548882  energy(sigma->0) =     -215.53548882


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2782       2 -85.2716       3 -85.2752       4 -62.1593       5 -62.1577
       6 -62.2167       7 -62.2187       8 -62.1561       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1572      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9743      17 -82.9708      18 -82.9353      19 -82.9365      20 -82.9664
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9731      25 -82.9671
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5933     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4709      2.00000
      4     -48.3138      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1891      2.00000
      8     -48.0598      2.00000
      9     -48.0507      2.00000
     10     -28.8837      2.00000
     11     -28.8773      2.00000
     12     -28.7745      2.00000
     13     -28.7695      2.00000
     14     -28.7650      2.00000
     15     -28.7616      2.00000
     16     -28.7436      2.00000
     17     -28.7393      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2828      2.00000
     37     -12.2808      2.00000
     38     -12.1528      2.00000
     39     -12.1493      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9398      2.00000
     43     -11.9341      2.00000
     44     -11.8224      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3571      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0379      2.00000
     64     -11.0368      2.00000
     65     -10.9309      2.00000
     66     -10.9264      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0216      2.00000
     78      -7.0188      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8165      0.00000
     84      -2.8107      0.00000
     85      -2.5876      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2065      0.00000
     89      -2.0749      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7358      0.00000
     96      -1.7286      0.00000
     97      -1.6565      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.548   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8475: real time    0.8500
    FORLOC:  cpu time    0.1444: real time    0.1448
    FORNL :  cpu time    3.5752: real time    3.5855
    STRESS:  cpu time   11.1647: real time   11.1957
    FORCOR:  cpu time    0.9029: real time    0.9055
    FORHAR:  cpu time    0.3172: real time    0.3183
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.40157  7906.15499  6710.47554    48.04254   -19.42511   404.81347
  Hartree 11250.55377 11643.54905 10144.38840    73.23907   -57.66261   725.42658
  E(xc)    -741.38612  -743.56874  -741.59600    -0.17267     0.22518    -2.04118
  Local  -21224.35729-21724.35093-18970.43071  -126.44071    83.82129 -1191.14497
  n-local  -353.30785  -347.00734  -352.77425     0.53244    -0.60527     6.07391
  augment   305.53608   311.35274   306.12998     0.45476    -0.61117     5.34946
  Kinetic  2880.94294  2936.27774  2886.21288     4.34947    -5.73254    51.54642
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77823    -0.75379    -0.75548     0.00489     0.00977     0.02369
  in kB      -0.14482    -0.14027    -0.14058     0.00091     0.00182     0.00441
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.308E-02 0.146E-02 -.222E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.259E-03 -.441E-02 0.703E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.557E-01 -.178E+01   -.242E-02 -.228E-02 -.294E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.105E-02 -.182E-03 0.493E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.181E-02 -.307E-04 -.172E-02
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.366E-04 0.231E-02 -.124E-02
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.230E-02 0.651E-03 0.127E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.242E-03 -.957E-03 0.574E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.450E-03 -.432E-03 -.422E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.401E-03 -.457E-03 0.202E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.746E-04 -.356E-03 -.165E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.413E-03 -.639E-03 -.575E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.679E-04 -.270E-03 -.474E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.350E-04 -.120E-03 -.708E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.130E-03 -.118E-03 -.393E-03
   -.343E+03 0.284E+03 0.523E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.266E-02 0.238E-03 0.218E-02
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.559E-03 -.730E-04 -.522E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.266E-03 0.841E-03 -.741E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.116E-02 0.211E-03 0.252E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.118E-03 -.108E-02 -.378E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.122E-03 -.115E-03 -.191E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.218E-03 -.229E-03 -.660E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.164E-04 0.118E-03 -.102E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.178E-03 -.824E-03 -.815E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.112E-03 -.136E-03 -.106E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.215E-03 0.101E-03 0.123E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.989E-04 -.173E-03 -.171E-03
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.142E+01 0.271E+00   0.341E-12 0.512E-12 -.284E-12   -.197E+00 0.143E+01 -.262E+00   0.409E-02 -.695E-02 -.866E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002749     -0.001763     -0.009454
      9.43321     11.41925      9.27415         0.002067     -0.004608     -0.009919
     11.17089     10.08594     11.20853         0.001991     -0.001137     -0.005553
     10.78527      8.42036      8.15802        -0.025671      0.000322      0.022901
      8.01872      8.65475     10.88428        -0.000994     -0.005132     -0.003557
      9.86849      6.77369     10.15149        -0.004435      0.002676      0.001008
      8.07026      8.11469      8.19945         0.001005     -0.001417      0.003771
     10.86514     11.27777      7.96453         0.000338      0.003929      0.003504
      8.00020     11.50185     10.58801         0.002361      0.003103     -0.000721
      8.16183     11.64147      7.87079         0.003079     -0.002561      0.004896
      9.95015     13.20856      9.68152        -0.006422     -0.000569     -0.004358
     12.55294      9.92499      9.84746        -0.000987     -0.000148      0.005248
      9.73974     10.27033     12.51300         0.006357      0.002570      0.006005
     12.06613     11.59334     11.95741        -0.000482     -0.002204     -0.000077
     11.92096      8.63025     12.18368         0.001412      0.001433      0.003073
     11.54697      8.22380      7.30798         0.023601     -0.006944     -0.024653
      7.14898      8.59676     11.64736        -0.001232     -0.006851      0.002784
     10.13536      5.70649     10.51851        -0.000258     -0.003810     -0.005827
      7.27000      7.83882      7.40687        -0.006871      0.002208     -0.004713
     11.65402     11.33235      7.11781         0.001882      0.003830      0.000000
      7.09587     11.68680     11.28807         0.000740      0.002308      0.003367
      7.39607     11.81042      7.01634         0.001344      0.004950      0.000460
     10.24505     14.30657      9.91004        -0.002505      0.003162     -0.002770
     13.48117      9.83841      9.15970         0.003110     -0.002418      0.002960
      9.00598     10.38922     13.40169        -0.001177      0.003939      0.005265
     12.63335     12.48466     12.43570        -0.001069      0.002292      0.000250
     12.38988      7.76207     12.79289         0.005564      0.002841      0.006110
 -----------------------------------------------------------------------------------
    total drift:                               -0.000207      0.000115      0.000282


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548882 eV

  energy  without entropy=     -215.53548882  energy(sigma->0) =     -215.53548882
 
 d Force =-0.8048314E-06[-0.236E-04, 0.220E-04]  d Energy =-0.5239635E-06-0.281E-06
 d Force =-0.3827174E+00[-0.383E+00,-0.383E+00]  d Ewald  =-0.3827174E+00 0.273E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2376: real time    1.2411


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  46/ 81
  Displacement:        2/  2
  Total:              92/162
    WAVPRE:  cpu time    0.3163: real time    0.3497
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2677: real time    0.2684
     LOOP+:  cpu time   43.1828: real time   43.3560


--------------------------------------- Iteration     94(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7684: real time    0.7711
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.7119: real time    3.7210
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8532: real time    0.8553
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8225: real time    5.8375

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1127588E-05  (-0.2751209E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708458 magnetization 

 Broyden mixing:
  rms(total) = 0.77777E-03    rms(broyden)= 0.77651E-03
  rms(prec ) = 0.79794E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99899081
  -Hartree energ DENC   =    -33038.50251359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39367142
  PAW double counting   =     16386.75766681   -16390.16283236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41885851
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548990 eV

  energy without entropy =     -215.53548990  energy(sigma->0) =     -215.53548990


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7664: real time    0.7687
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7335: real time    0.7353
  RMM-DIIS:  cpu time    3.5360: real time    3.5447
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8511: real time    0.8532
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3951: real time    6.4111

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3455698E-05  (-0.4427760E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707899 magnetization 

 Broyden mixing:
  rms(total) = 0.50533E-03    rms(broyden)= 0.50489E-03
  rms(prec ) = 0.52336E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0725
  1.0725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99899081
  -Hartree energ DENC   =    -33038.49471223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39319679
  PAW double counting   =     16386.62310566   -16390.02825855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42620136
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549336 eV

  energy without entropy =     -215.53549336  energy(sigma->0) =     -215.53549336


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7697: real time    0.7716
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7336: real time    0.7353
  RMM-DIIS:  cpu time    3.2167: real time    3.2245
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.0790: real time    6.0938

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.1180051E-06  (-0.1489960E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708337 magnetization 

 Broyden mixing:
  rms(total) = 0.29957E-03    rms(broyden)= 0.29895E-03
  rms(prec ) = 0.30904E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5283
  0.9829  2.0737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99899081
  -Hartree energ DENC   =    -33038.48702601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39294203
  PAW double counting   =     16386.52843951   -16389.93369367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43353143
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549324 eV

  energy without entropy =     -215.53549324  energy(sigma->0) =     -215.53549324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7719: real time    0.7738
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7338: real time    0.7356
  RMM-DIIS:  cpu time    3.0199: real time    3.0272
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8845: real time    5.8988

 eigenvalue-minimisations  :   163
 total energy-change (2. order) :-0.2355046E-06  (-0.5961472E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707779 magnetization 

 Broyden mixing:
  rms(total) = 0.15578E-03    rms(broyden)= 0.15460E-03
  rms(prec ) = 0.16998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2858
  2.3047  1.0174  0.5353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99899081
  -Hartree energ DENC   =    -33038.48545872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39275868
  PAW double counting   =     16386.42987440   -16389.83483022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43521395
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549348 eV

  energy without entropy =     -215.53549348  energy(sigma->0) =     -215.53549348


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     94(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7725: real time    0.7744
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7336: real time    0.7354
  RMM-DIIS:  cpu time    2.4390: real time    2.4449
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4322: real time    4.4430

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.2000161E-07  (-0.8652179E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707779 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99899081
  -Hartree energ DENC   =    -33038.48336474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39273586
  PAW double counting   =     16386.40572195   -16389.81081435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43714851
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549346 eV

  energy without entropy =     -215.53549346  energy(sigma->0) =     -215.53549346


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2717       3 -85.2752       4 -62.1600       5 -62.1579
       6 -62.2170       7 -62.2190       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9728      17 -82.9709      18 -82.9355      19 -82.9366      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9321      24 -82.9730      25 -82.9671
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4709      2.00000
      4     -48.3143      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0508      2.00000
     10     -28.8827      2.00000
     11     -28.8770      2.00000
     12     -28.7729      2.00000
     13     -28.7693      2.00000
     14     -28.7645      2.00000
     15     -28.7614      2.00000
     16     -28.7437      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7300      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2604      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4459      2.00000
     36     -12.2826      2.00000
     37     -12.2807      2.00000
     38     -12.1525      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2201      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0188      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4002      0.00000
     83      -2.8167      0.00000
     84      -2.8108      0.00000
     85      -2.5878      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2065      0.00000
     89      -2.0752      0.00000
     90      -1.9618      0.00000
     91      -1.9574      0.00000
     92      -1.8709      0.00000
     93      -1.8598      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7286      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4661      0.00000
    101      -1.3162      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.164   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.164   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8489: real time    0.8510
    FORLOC:  cpu time    0.1432: real time    0.1436
    FORNL :  cpu time    3.5777: real time    3.5865
    STRESS:  cpu time   11.1694: real time   11.1966
    FORCOR:  cpu time    0.9029: real time    0.9051
    FORHAR:  cpu time    0.3177: real time    0.3184
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.60840  7906.00728  6710.37211    48.11887   -19.62156   404.76375
  Hartree 11250.70162 11643.41426 10144.37013    73.24951   -57.76523   725.34542
  E(xc)    -741.38353  -743.56666  -741.59405    -0.17239     0.22480    -2.04125
  Local  -21224.70376-21724.06667-18970.32382  -126.51588    84.10445 -1191.00372
  n-local  -353.30619  -347.00442  -352.76863     0.53043    -0.60276     6.07270
  augment   305.53758   311.35463   306.13213     0.45443    -0.61077     5.34941
  Kinetic  2880.91981  2936.27361  2886.20523     4.34368    -5.72381    51.55455
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78738    -0.74927    -0.76820     0.00866     0.00513     0.04085
  in kB      -0.14652    -0.13943    -0.14295     0.00161     0.00096     0.00760
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.219E-03 0.164E-03 0.458E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.294E-03 0.174E-03 0.134E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.122E-03 0.250E-03 -.724E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.184E-03 0.386E-03 0.227E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.978E-04 0.160E-04 0.126E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.139E-04 -.179E-03 0.995E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.174E-03 -.600E-04 -.804E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.229E-04 0.334E-04 0.115E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.661E-04 0.481E-04 -.126E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.532E-04 0.170E-04 0.600E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.141E-05 -.102E-03 0.168E-04
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.832E-04 0.523E-04 0.897E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.992E-04 0.332E-04 -.341E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.852E-04 -.107E-03 -.684E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.296E-04 0.956E-04 -.448E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.103E+02 0.447E+02   0.202E-02 0.114E-02 -.602E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.117E-03 0.104E-04 0.146E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.293E-04 -.169E-03 0.711E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.147E-03 -.692E-04 -.886E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.347E-04 0.429E-05 0.121E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.385E-05 0.440E-04 0.288E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.802E-05 0.108E-04 0.160E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.167E-05 -.496E-04 0.184E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.847E-04 0.271E-04 0.762E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.266E-04 0.167E-04 0.229E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.440E-04 -.525E-04 -.238E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.531E-05 0.215E-04 -.679E-05
 -----------------------------------------------------------------------------------------------
   0.200E+00 -.140E+01 0.283E+00   0.341E-12 0.341E-12 -.455E-12   -.202E+00 0.140E+01 -.283E+00   0.221E-02 0.176E-02 0.381E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001934     -0.003109     -0.011372
      9.43321     11.41925      9.27415         0.002098     -0.004865     -0.009727
     11.17089     10.08594     11.20853         0.001742     -0.001126     -0.005693
     10.78527      8.42036      8.15802        -0.008548     -0.001259      0.006347
      8.01872      8.65475     10.88428        -0.001113     -0.004832     -0.003156
      9.86849      6.77369     10.15149        -0.004366      0.002093      0.001602
      8.07026      8.11469      8.19945         0.000176     -0.001397      0.003446
     10.86514     11.27777      7.96453         0.000548      0.004041      0.003254
      8.00020     11.50185     10.58801         0.002247      0.003261     -0.000620
      8.16183     11.64147      7.87079         0.002984     -0.002422      0.004775
      9.95015     13.20856      9.68152        -0.006481     -0.000473     -0.004391
     12.55294      9.92499      9.84746        -0.000685     -0.000118      0.005141
      9.73974     10.27033     12.51300         0.006343      0.002667      0.006170
     12.06613     11.59334     11.95741        -0.000449     -0.002243      0.000012
     11.92096      8.63025     12.18368         0.001524      0.001454      0.003184
     11.54747      8.22430      7.30798         0.006414     -0.004252     -0.006888
      7.14898      8.59676     11.64736        -0.001187     -0.006884      0.002680
     10.13536      5.70649     10.51851        -0.000308     -0.003522     -0.006010
      7.27000      7.83882      7.40687        -0.006582      0.002253     -0.004516
     11.65402     11.33235      7.11781         0.001743      0.003828      0.000151
      7.09587     11.68680     11.28807         0.000798      0.002275      0.003312
      7.39607     11.81042      7.01634         0.001369      0.004927      0.000521
     10.24505     14.30657      9.91004        -0.002525      0.003091     -0.002764
     13.48117      9.83841      9.15970         0.002953     -0.002407      0.003066
      9.00598     10.38922     13.40169        -0.001143      0.003905      0.005178
     12.63335     12.48466     12.43570        -0.001131      0.002255      0.000212
     12.38988      7.76207     12.79289         0.005513      0.002860      0.006087
 -----------------------------------------------------------------------------------
    total drift:                                0.000377      0.000046      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549346 eV

  energy  without entropy=     -215.53549346  energy(sigma->0) =     -215.53549346
 
 d Force = 0.4704612E-05[ 0.108E-05, 0.833E-05]  d Energy = 0.4636626E-05 0.680E-07
 d Force = 0.4431054E-01[ 0.444E-01, 0.443E-01]  d Ewald  = 0.4431056E-01-0.145E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2441: real time    1.2471


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  47/ 81
  Displacement:        1/  2
  Total:              93/162
    WAVPRE:  cpu time    0.3391: real time    0.3413
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   47.9536: real time   48.0740


--------------------------------------- Iteration     95(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7788
    SETDIJ:  cpu time    0.4673: real time    0.4685
     EDDAV:  cpu time    3.7077: real time    3.7167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8233: real time    5.8383

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4311059E-05  (-0.5473558E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707764 magnetization 

 Broyden mixing:
  rms(total) = 0.94505E-03    rms(broyden)= 0.94371E-03
  rms(prec ) = 0.97011E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70482873
  -Hartree energ DENC   =    -33038.20751397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39192866
  PAW double counting   =     16386.39835279   -16389.80348117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41798972
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548917 eV

  energy without entropy =     -215.53548917  energy(sigma->0) =     -215.53548917


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7775: real time    0.7796
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    3.5049: real time    3.5135
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8528: real time    0.8548
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3842: real time    6.3999

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.5739035E-05  (-0.7061278E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707452 magnetization 

 Broyden mixing:
  rms(total) = 0.64182E-03    rms(broyden)= 0.64146E-03
  rms(prec ) = 0.66188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1831
  1.1831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70482873
  -Hartree energ DENC   =    -33038.20149675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39172601
  PAW double counting   =     16386.32363913   -16389.72873047
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42384708
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549491 eV

  energy without entropy =     -215.53549491  energy(sigma->0) =     -215.53549491


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7803: real time    0.7822
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.3310: real time    3.3392
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8508: real time    0.8528
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2127: real time    6.2279

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.1976878E-07  (-0.2732509E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707399 magnetization 

 Broyden mixing:
  rms(total) = 0.34964E-03    rms(broyden)= 0.34911E-03
  rms(prec ) = 0.36011E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7050
  1.0183  2.3918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70482873
  -Hartree energ DENC   =    -33038.19686604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39158901
  PAW double counting   =     16386.23146989   -16389.63631771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42858429
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549489 eV

  energy without entropy =     -215.53549489  energy(sigma->0) =     -215.53549489


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     95(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7783: real time    0.7802
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7422: real time    0.7441
  RMM-DIIS:  cpu time    3.0418: real time    3.0492
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.0482: real time    5.0605

 eigenvalue-minimisations  :   165
 total energy-change (2. order) :-0.9231007E-07  (-0.6721971E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707399 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70482873
  -Hartree energ DENC   =    -33038.19160722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39149846
  PAW double counting   =     16386.12280328   -16389.52741791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43398583
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549498 eV

  energy without entropy =     -215.53549498  energy(sigma->0) =     -215.53549498


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2719       3 -85.2753       4 -62.1599       5 -62.1579
       6 -62.2169       7 -62.2190       8 -62.1561       9 -62.1528      10 -62.2118
      11 -62.2145      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9714      17 -82.9709      18 -82.9354      19 -82.9367      20 -82.9664
      21 -82.9671      22 -82.9303      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9289      27 -82.9345
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4711      2.00000
      4     -48.3144      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1896      2.00000
      8     -48.0603      2.00000
      9     -48.0510      2.00000
     10     -28.8820      2.00000
     11     -28.8767      2.00000
     12     -28.7720      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1521      2.00000
     39     -12.1493      2.00000
     40     -12.1460      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0916      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1167      2.00000
     82      -3.4004      0.00000
     83      -2.8171      0.00000
     84      -2.8111      0.00000
     85      -2.5881      0.00000
     86      -2.2444      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9620      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8600      0.00000
     94      -1.7964      0.00000
     95      -1.7362      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3164      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8480: real time    0.8501
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5762: real time    3.5849
    STRESS:  cpu time   11.1700: real time   11.1972
    FORCOR:  cpu time    0.9024: real time    0.9046
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.41775  7906.17627  6710.09961    47.86271   -19.30810   404.84307
  Hartree 11250.53294 11643.51688 10144.14674    73.09783   -57.55961   725.36519
  E(xc)    -741.38238  -743.56512  -741.59297    -0.17295     0.22541    -2.04109
  Local  -21224.35347-21724.32424-18969.84021  -126.12130    83.60129 -1191.08690
  n-local  -353.30329  -347.00598  -352.76493     0.53314    -0.60560     6.07040
  augment   305.53803   311.35416   306.13275     0.45442    -0.61132     5.34860
  Kinetic  2880.91597  2936.25790  2886.20127     4.35666    -5.73963    51.55101
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79577    -0.75143    -0.77906     0.01052     0.00244     0.05028
  in kB      -0.14808    -0.13983    -0.14497     0.00196     0.00045     0.00936
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.687E+00   -.123E-02 -.400E-03 0.175E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.626E-04 0.122E-02 0.523E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   0.492E-03 0.399E-03 0.114E-02
   -.702E+02 0.161E+03 0.180E+03   0.586E+02 -.158E+03 -.167E+03   0.116E+02 -.306E+01 -.130E+02   0.210E-03 -.783E-03 -.992E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.275E-03 0.566E-04 0.389E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.137E-04 -.376E-03 0.354E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.555E-03 -.143E-03 -.180E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.263E-03 0.430E-03 -.144E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.216E-03 0.918E-04 0.293E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.319E-03 0.215E-03 -.250E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.100E-03 0.342E-03 0.128E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.415E-04 0.229E-03 0.519E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.260E-03 -.884E-06 -.122E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.188E-03 -.278E-03 -.107E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.150E-03 0.349E-03 -.788E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.104E-02 -.385E-02 -.937E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.722E-04 0.103E-03 0.343E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.868E-04 -.498E-04 0.244E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.339E-03 -.358E-04 -.223E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.771E-04 0.514E-03 0.251E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.249E-04 0.826E-05 0.566E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.148E-03 0.130E-03 -.661E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.208E-04 0.380E-04 0.602E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.664E-04 0.282E-03 0.397E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.153E-03 -.494E-05 -.134E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.115E-03 -.132E-03 -.626E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.973E-04 0.193E-03 0.978E-06
 -----------------------------------------------------------------------------------------------
   0.190E+00 -.144E+01 0.294E+00   0.455E-12 0.227E-12 -.455E-12   -.188E+00 0.144E+01 -.298E+00   -.105E-02 -.145E-02 0.371E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001521     -0.000979     -0.011859
      9.43321     11.41925      9.27415         0.002044     -0.004858     -0.009614
     11.17089     10.08594     11.20853         0.001619     -0.001077     -0.005666
     10.78527      8.42036      8.15802         0.001797     -0.008110     -0.005204
      8.01872      8.65475     10.88428        -0.001064     -0.005148     -0.003126
      9.86849      6.77369     10.15149        -0.004234      0.002091      0.001366
      8.07026      8.11469      8.19945         0.000193     -0.001624      0.003456
     10.86514     11.27777      7.96453         0.000637      0.003855      0.003151
      8.00020     11.50185     10.58801         0.002122      0.003317     -0.000530
      8.16183     11.64147      7.87079         0.002840     -0.002361      0.004614
      9.95015     13.20856      9.68152        -0.006396     -0.000436     -0.004359
     12.55294      9.92499      9.84746        -0.000558     -0.000189      0.004954
      9.73974     10.27033     12.51300         0.006305      0.002675      0.006332
     12.06613     11.59334     11.95741        -0.000420     -0.002187     -0.000003
     11.92096      8.63025     12.18368         0.001570      0.001371      0.003241
     11.54747      8.22330      7.30798        -0.004435      0.000781      0.005293
      7.14898      8.59676     11.64736        -0.001240     -0.006793      0.002708
     10.13536      5.70649     10.51851        -0.000334     -0.003459     -0.005983
      7.27000      7.83882      7.40687        -0.006535      0.002338     -0.004482
     11.65402     11.33235      7.11781         0.001757      0.003837      0.000142
      7.09587     11.68680     11.28807         0.000881      0.002261      0.003250
      7.39607     11.81042      7.01634         0.001440      0.004936      0.000614
     10.24505     14.30657      9.91004        -0.002572      0.003055     -0.002777
     13.48117      9.83841      9.15970         0.002888     -0.002390      0.003117
      9.00598     10.38922     13.40169        -0.001103      0.003919      0.005103
     12.63335     12.48466     12.43570        -0.001161      0.002234      0.000212
     12.38988      7.76207     12.79289         0.005480      0.002941      0.006055
 -----------------------------------------------------------------------------------
    total drift:                                0.000466     -0.000553     -0.000170


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549498 eV

  energy  without entropy=     -215.53549498  energy(sigma->0) =     -215.53549498
 
 d Force = 0.1735660E-05[-0.781E-06, 0.425E-05]  d Energy = 0.1520519E-05 0.215E-06
 d Force = 0.2941621E+00[ 0.294E+00, 0.294E+00]  d Ewald  = 0.2941621E+00-0.225E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2485: real time    1.2515


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  47/ 81
  Displacement:        2/  2
  Total:              94/162
    WAVPRE:  cpu time    0.3194: real time    0.3464
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   42.7913: real time   42.9241


--------------------------------------- Iteration     96(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7796: real time    0.7827
    SETDIJ:  cpu time    0.4681: real time    0.4693
     EDDAV:  cpu time    3.7053: real time    3.7144
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8263: real time    5.8416

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1072041E-04  (-0.2766636E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709465 magnetization 

 Broyden mixing:
  rms(total) = 0.10405E-02    rms(broyden)= 0.10394E-02
  rms(prec ) = 0.10636E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13549973
  -Hartree energ DENC   =    -33038.57572633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39359611
  PAW double counting   =     16386.12247321   -16389.52701661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48269578
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548416 eV

  energy without entropy =     -215.53548416  energy(sigma->0) =     -215.53548416


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7785: real time    0.7807
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7347: real time    0.7365
  RMM-DIIS:  cpu time    3.5263: real time    3.5349
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3980: real time    6.4139

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3862704E-05  (-0.4812372E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709719 magnetization 

 Broyden mixing:
  rms(total) = 0.64462E-03    rms(broyden)= 0.64427E-03
  rms(prec ) = 0.66770E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3314
  1.3314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13549973
  -Hartree energ DENC   =    -33038.59329272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39427147
  PAW double counting   =     16386.42075006   -16389.82523382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46586827
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548803 eV

  energy without entropy =     -215.53548803  energy(sigma->0) =     -215.53548803


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7744: real time    0.7763
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7351: real time    0.7369
  RMM-DIIS:  cpu time    3.3316: real time    3.3397
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8503: real time    0.8523
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.1989: real time    6.2140

 eigenvalue-minimisations  :   182
 total energy-change (2. order) : 0.2187553E-06  (-0.2435678E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709833 magnetization 

 Broyden mixing:
  rms(total) = 0.29111E-03    rms(broyden)= 0.29045E-03
  rms(prec ) = 0.30370E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5179
  0.9403  2.0955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13549973
  -Hartree energ DENC   =    -33038.60681951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39478987
  PAW double counting   =     16386.64218628   -16390.04712459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45240509
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548781 eV

  energy without entropy =     -215.53548781  energy(sigma->0) =     -215.53548781


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     96(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7679: real time    0.7698
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7359: real time    0.7377
  RMM-DIIS:  cpu time    2.9356: real time    2.9428
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.9263: real time    4.9384

 eigenvalue-minimisations  :   153
 total energy-change (2. order) : 0.7093695E-07  (-0.4459160E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709833 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.13549973
  -Hartree energ DENC   =    -33038.61656053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39500201
  PAW double counting   =     16386.80358514   -16390.20862721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44277238
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548774 eV

  energy without entropy =     -215.53548774  energy(sigma->0) =     -215.53548774


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2716       3 -85.2749       4 -62.1596       5 -62.1577
       6 -62.2167       7 -62.2187       8 -62.1561       9 -62.1526      10 -62.2116
      11 -62.2143      12 -62.1571      13 -62.1575      14 -62.2090      15 -62.2174
      16 -82.9747      17 -82.9707      18 -82.9352      19 -82.9365      20 -82.9664
      21 -82.9669      22 -82.9301      23 -82.9321      24 -82.9730      25 -82.9670
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5936     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4708      2.00000
      4     -48.3140      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8839      2.00000
     11     -28.8773      2.00000
     12     -28.7748      2.00000
     13     -28.7695      2.00000
     14     -28.7650      2.00000
     15     -28.7616      2.00000
     16     -28.7436      2.00000
     17     -28.7393      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4632      2.00000
     35     -12.4462      2.00000
     36     -12.2829      2.00000
     37     -12.2808      2.00000
     38     -12.1529      2.00000
     39     -12.1492      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9399      2.00000
     43     -11.9341      2.00000
     44     -11.8224      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3571      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0379      2.00000
     64     -11.0369      2.00000
     65     -10.9309      2.00000
     66     -10.9264      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2167      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1451      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8166      0.00000
     84      -2.8104      0.00000
     85      -2.5876      0.00000
     86      -2.2442      0.00000
     87      -2.2083      0.00000
     88      -2.2064      0.00000
     89      -2.0749      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7358      0.00000
     96      -1.7286      0.00000
     97      -1.6565      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4659      0.00000
    101      -1.3161      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8491: real time    0.8512
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5773: real time    3.5860
    STRESS:  cpu time   11.1544: real time   11.1816
    FORCOR:  cpu time    0.9030: real time    0.9052
    FORHAR:  cpu time    0.3169: real time    0.3176
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.78667  7906.21853  6710.11909    47.95110   -19.47562   404.75517
  Hartree 11250.81687 11643.62469 10144.16108    73.16703   -57.70444   725.38460
  E(xc)    -741.38572  -743.56897  -741.59686    -0.17276     0.22513    -2.04124
  Local  -21224.98372-21724.48962-18969.86113  -126.28021    83.91209 -1191.04932
  n-local  -353.31168  -347.00817  -352.77118     0.53330    -0.60483     6.07500
  augment   305.53634   311.35405   306.13113     0.45478    -0.61125     5.34961
  Kinetic  2880.92895  2936.27936  2886.22873     4.35120    -5.73057    51.54878
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77360    -0.75143    -0.75046     0.00443     0.01050     0.02261
  in kB      -0.14395    -0.13983    -0.13965     0.00082     0.00195     0.00421
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.687E+00   0.308E-02 0.665E-03 -.859E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.145E-02 -.148E-02 0.968E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.555E-01 -.178E+01   -.684E-03 -.449E-03 -.141E-02
   -.700E+02 0.161E+03 0.180E+03   0.584E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.690E-03 0.254E-04 -.426E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.249E-03 0.243E-04 -.992E-05
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.395E-03 0.630E-04 -.315E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.344E-03 -.115E-03 -.376E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.208E-03 -.602E-03 -.357E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.198E-03 -.894E-04 0.396E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.595E-04 -.807E-04 -.163E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.106E-03 -.991E-04 0.207E-04
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.107E-02 -.251E-03 0.405E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.953E-03 -.153E-03 -.970E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.697E-03 -.113E-02 -.680E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.579E-03 0.980E-03 -.941E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.129E-02 0.685E-04 0.129E-02
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.122E-04 -.690E-04 0.579E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.286E-03 0.909E-04 -.385E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.352E-03 -.132E-03 -.342E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.197E-03 -.773E-03 -.269E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.396E-04 0.183E-04 0.215E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.133E-04 -.493E-04 -.256E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.591E-04 0.176E-04 -.324E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.465E-03 -.480E-03 -.360E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.307E-03 -.463E-04 -.256E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.153E-03 -.308E-03 -.203E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.107E-03 0.207E-03 -.359E-03
 -----------------------------------------------------------------------------------------------
   0.218E+00 -.143E+01 0.288E+00   0.512E-12 0.341E-12 -.171E-12   -.222E+00 0.143E+01 -.281E+00   0.393E-02 -.415E-02 -.585E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.003782     -0.001583     -0.010612
      9.43321     11.41925      9.27415         0.002053     -0.004749     -0.009955
     11.17089     10.08594     11.20853         0.001989     -0.001205     -0.005627
     10.78527      8.42036      8.15802        -0.025926      0.001071      0.027708
      8.01872      8.65475     10.88428        -0.000806     -0.005146     -0.003274
      9.86849      6.77369     10.15149        -0.004183      0.002582      0.001164
      8.07026      8.11469      8.19945         0.000610     -0.001458      0.003735
     10.86514     11.27777      7.96453         0.000292      0.003938      0.003572
      8.00020     11.50185     10.58801         0.002358      0.003120     -0.000673
      8.16183     11.64147      7.87079         0.003031     -0.002514      0.004849
      9.95015     13.20856      9.68152        -0.006437     -0.000554     -0.004371
     12.55294      9.92499      9.84746        -0.000886     -0.000066      0.005329
      9.73974     10.27033     12.51300         0.006391      0.002584      0.006017
     12.06613     11.59334     11.95741        -0.000522     -0.002349     -0.000054
     11.92096      8.63025     12.18368         0.001359      0.001609      0.002992
     11.54747      8.22380      7.30848         0.024939     -0.007637     -0.028503
      7.14898      8.59676     11.64736        -0.001269     -0.006848      0.002696
     10.13536      5.70649     10.51851        -0.000320     -0.003780     -0.005874
      7.27000      7.83882      7.40687        -0.006773      0.002228     -0.004669
     11.65402     11.33235      7.11781         0.001934      0.003797     -0.000069
      7.09587     11.68680     11.28807         0.000737      0.002301      0.003340
      7.39607     11.81042      7.01634         0.001342      0.004941      0.000455
     10.24505     14.30657      9.91004        -0.002514      0.003133     -0.002778
     13.48117      9.83841      9.15970         0.003057     -0.002434      0.002974
      9.00598     10.38922     13.40169        -0.001196      0.003923      0.005257
     12.63335     12.48466     12.43570        -0.001058      0.002330      0.000242
     12.38988      7.76207     12.79289         0.005580      0.002768      0.006132
 -----------------------------------------------------------------------------------
    total drift:                                0.000068      0.000356      0.000633


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548774 eV

  energy  without entropy=     -215.53548774  energy(sigma->0) =     -215.53548774
 
 d Force =-0.7516758E-05[-0.181E-04, 0.304E-05]  d Energy =-0.7239712E-05-0.277E-06
 d Force =-0.4306710E+00[-0.431E+00,-0.431E+00]  d Ewald  =-0.4306710E+00 0.109E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2388: real time    1.2418


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  48/ 81
  Displacement:        1/  2
  Total:              95/162
    WAVPRE:  cpu time    0.3366: real time    0.3401
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2696: real time    0.2703
     LOOP+:  cpu time   42.6668: real time   42.7758


--------------------------------------- Iteration     97(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7774
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.7035: real time    3.7125
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8110: real time    5.8330

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5568934E-05  (-0.5547070E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706128 magnetization 

 Broyden mixing:
  rms(total) = 0.16198E-02    rms(broyden)= 0.16180E-02
  rms(prec ) = 0.16574E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56841579
  -Hartree energ DENC   =    -33038.12497321
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39165320
  PAW double counting   =     16386.83271462   -16390.23799355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36368461
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548224 eV

  energy without entropy =     -215.53548224  energy(sigma->0) =     -215.53548224


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7764: real time    0.7786
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.6808: real time    3.6898
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8510: real time    0.8531
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5562: real time    6.5725

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6820497E-05  (-0.1006066E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705724 magnetization 

 Broyden mixing:
  rms(total) = 0.97174E-03    rms(broyden)= 0.97146E-03
  rms(prec ) = 0.10068E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4448
  1.4448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56841579
  -Hartree energ DENC   =    -33038.09602396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39044597
  PAW double counting   =     16386.36049044   -16389.76588224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39132058
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548906 eV

  energy without entropy =     -215.53548906  energy(sigma->0) =     -215.53548906


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7832: real time    0.7852
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7415: real time    0.7434
  RMM-DIIS:  cpu time    3.5007: real time    3.5093
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.3855: real time    6.4011

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.9191899E-06  (-0.5868504E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705899 magnetization 

 Broyden mixing:
  rms(total) = 0.39909E-03    rms(broyden)= 0.39858E-03
  rms(prec ) = 0.41790E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5171
  0.9275  2.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56841579
  -Hartree energ DENC   =    -33038.07137549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38955283
  PAW double counting   =     16385.96408697   -16389.36891273
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41564102
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548814 eV

  energy without entropy =     -215.53548814  energy(sigma->0) =     -215.53548814


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7717: real time    0.7736
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7401: real time    0.7419
  RMM-DIIS:  cpu time    3.2906: real time    3.2986
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.1623: real time    6.1774

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.2186971E-06  (-0.9023098E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706090 magnetization 

 Broyden mixing:
  rms(total) = 0.20277E-03    rms(broyden)= 0.20186E-03
  rms(prec ) = 0.22262E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2903
  2.2576  0.9327  0.6806

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56841579
  -Hartree energ DENC   =    -33038.06108448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38926407
  PAW double counting   =     16385.73514181   -16389.13967694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42593369
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548792 eV

  energy without entropy =     -215.53548792  energy(sigma->0) =     -215.53548792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7701
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    2.5710: real time    2.5772
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0220: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    5.4402: real time    5.4535

 eigenvalue-minimisations  :   131
 total energy-change (2. order) : 0.1308763E-06  (-0.1801685E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706028 magnetization 

 Broyden mixing:
  rms(total) = 0.10911E-03    rms(broyden)= 0.10742E-03
  rms(prec ) = 0.11812E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2778
  2.4052  1.1045  1.1045  0.4969

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56841579
  -Hartree energ DENC   =    -33038.06092130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38926865
  PAW double counting   =     16385.68813799   -16389.09255955
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42621488
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548779 eV

  energy without entropy =     -215.53548779  energy(sigma->0) =     -215.53548779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     97(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7668
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7399: real time    0.7417
  RMM-DIIS:  cpu time    2.3423: real time    2.3480
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3339: real time    4.3445

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.8126517E-07  (-0.5273627E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706028 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.56841579
  -Hartree energ DENC   =    -33038.06137224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38930998
  PAW double counting   =     16385.65260993   -16389.05695621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42588048
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548771 eV

  energy without entropy =     -215.53548771  energy(sigma->0) =     -215.53548771


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2719       3 -85.2755       4 -62.1595       5 -62.1581
       6 -62.2173       7 -62.2192       8 -62.1561       9 -62.1529      10 -62.2118
      11 -62.2146      12 -62.1573      13 -62.1579      14 -62.2093      15 -62.2177
      16 -82.9694      17 -82.9711      18 -82.9357      19 -82.9368      20 -82.9663
      21 -82.9672      22 -82.9303      23 -82.9323      24 -82.9730      25 -82.9674
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4711      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0511      2.00000
     10     -28.8812      2.00000
     11     -28.8760      2.00000
     12     -28.7711      2.00000
     13     -28.7688      2.00000
     14     -28.7633      2.00000
     15     -28.7603      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7359      2.00000
     19     -28.7301      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2088      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4452      2.00000
     36     -12.2822      2.00000
     37     -12.2807      2.00000
     38     -12.1516      2.00000
     39     -12.1493      2.00000
     40     -12.1456      2.00000
     41     -11.9675      2.00000
     42     -11.9393      2.00000
     43     -11.9340      2.00000
     44     -11.8219      2.00000
     45     -11.8199      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7448      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3567      2.00000
     57     -11.3539      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0372      2.00000
     64     -11.0359      2.00000
     65     -10.9301      2.00000
     66     -10.9251      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1560      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8172      0.00000
     84      -2.8114      0.00000
     85      -2.5883      0.00000
     86      -2.2445      0.00000
     87      -2.2094      0.00000
     88      -2.2071      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7364      0.00000
     96      -1.7289      0.00000
     97      -1.6577      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.552   0.000   2.524
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.533   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8489: real time    0.8509
    FORLOC:  cpu time    0.1438: real time    0.1442
    FORNL :  cpu time    3.5776: real time    3.5863
    STRESS:  cpu time   11.1741: real time   11.2013
    FORCOR:  cpu time    0.9024: real time    0.9046
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.23970  7905.96491  6710.35261    48.03042   -19.45397   404.85161
  Hartree 11250.41083 11643.29948 10144.34622    73.18053   -57.62293   725.32798
  E(xc)    -741.38036  -743.56297  -741.59032    -0.17259     0.22508    -2.04110
  Local  -21224.06938-21723.89703-18970.29541  -126.35719    83.79635 -1191.04375
  n-local  -353.29743  -347.00190  -352.76197     0.53024    -0.60346     6.06801
  augment   305.53802   311.35356   306.13251     0.45410    -0.61083     5.34842
  Kinetic  2880.90790  2936.25310  2886.17883     4.34911    -5.73260    51.55651
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81202    -0.75216    -0.79885     0.01463    -0.00237     0.06769
  in kB      -0.15110    -0.13997    -0.14865     0.00272    -0.00044     0.01260
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.362E-03 0.404E-03 0.102E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.232E-04 0.213E-03 0.358E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.565E-01 -.178E+01   -.122E-03 0.294E-03 0.201E-03
   -.703E+02 0.161E+03 0.180E+03   0.587E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.790E-03 0.418E-03 0.873E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.139E-03 0.345E-04 0.131E-03
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.114E-03 -.296E-04 0.227E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.199E-03 0.604E-04 0.146E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.116E-03 0.179E-03 0.242E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.340E-04 0.337E-04 -.898E-05
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.240E-04 0.665E-04 0.120E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.148E-04 -.391E-04 0.468E-04
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.562E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.696E-04 0.169E-03 0.244E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.472E-04 0.305E-04 0.202E-05
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.447E-04 -.104E-04 0.560E-06
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.344E-04 0.791E-04 0.628E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.400E+02 0.104E+02 0.447E+02   -.191E-03 0.373E-03 -.396E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.663E-04 0.102E-04 0.789E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.141E-03 -.138E-03 0.343E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.362E-03 0.479E-04 0.145E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.989E-04 0.444E-03 0.331E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.699E-05 0.557E-05 0.178E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.825E-04 0.724E-04 0.109E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.591E-05 -.166E-04 0.502E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.212E-04 0.336E-03 0.416E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.680E-06 0.118E-04 0.136E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.166E-04 0.233E-04 0.404E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.414E-04 0.249E-04 0.893E-04
 -----------------------------------------------------------------------------------------------
   0.171E+00 -.142E+01 0.294E+00   0.568E-12 0.171E-12 -.455E-12   -.168E+00 0.141E+01 -.298E+00   -.223E-02 0.310E-02 0.386E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471         0.000066     -0.002422     -0.012391
      9.43321     11.41925      9.27415         0.002040     -0.004922     -0.009472
     11.17089     10.08594     11.20853         0.001469     -0.001041     -0.005628
     10.78527      8.42036      8.15802         0.019191     -0.010346     -0.026630
      8.01872      8.65475     10.88428        -0.001259     -0.004861     -0.003138
      9.86849      6.77369     10.15149        -0.004404      0.001749      0.001709
      8.07026      8.11469      8.19945        -0.000070     -0.001538      0.003235
     10.86514     11.27777      7.96453         0.000938      0.003895      0.002798
      8.00020     11.50185     10.58801         0.002099      0.003358     -0.000552
      8.16183     11.64147      7.87079         0.002841     -0.002351      0.004569
      9.95015     13.20856      9.68152        -0.006430     -0.000444     -0.004411
     12.55294      9.92499      9.84746        -0.000298     -0.000276      0.004674
      9.73974     10.27033     12.51300         0.006278      0.002697      0.006368
     12.06613     11.59334     11.95741        -0.000384     -0.002202     -0.000017
     11.92096      8.63025     12.18368         0.001673      0.001293      0.003322
     11.54747      8.22380      7.30748        -0.023154      0.004500      0.027345
      7.14898      8.59676     11.64736        -0.001154     -0.006889      0.002675
     10.13536      5.70649     10.51851        -0.000328     -0.003216     -0.006139
      7.27000      7.83882      7.40687        -0.006329      0.002345     -0.004336
     11.65402     11.33235      7.11781         0.001528      0.003853      0.000380
      7.09587     11.68680     11.28807         0.000898      0.002238      0.003248
      7.39607     11.81042      7.01634         0.001474      0.004906      0.000651
     10.24505     14.30657      9.91004        -0.002573      0.002991     -0.002778
     13.48117      9.83841      9.15970         0.002731     -0.002363      0.003255
      9.00598     10.38922     13.40169        -0.001081      0.003896      0.005070
     12.63335     12.48466     12.43570        -0.001202      0.002170      0.000184
     12.38988      7.76207     12.79289         0.005440      0.002979      0.006009
 -----------------------------------------------------------------------------------
    total drift:                                0.000416     -0.000126     -0.000065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548771 eV

  energy  without entropy=     -215.53548771  energy(sigma->0) =     -215.53548771
 
 d Force = 0.5787957E-06[-0.273E-04, 0.285E-04]  d Energy =-0.2752859E-07 0.606E-06
 d Force = 0.5670839E+00[ 0.567E+00, 0.567E+00]  d Ewald  = 0.5670839E+00-0.137E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2358: real time    1.2389


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  48/ 81
  Displacement:        2/  2
  Total:              96/162
    WAVPRE:  cpu time    0.3305: real time    0.3389
    FEWALD:  cpu time    0.0014: real time    0.0014
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   54.0183: real time   54.1936


--------------------------------------- Iteration     98(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7733
    SETDIJ:  cpu time    0.4684: real time    0.4695
     EDDAV:  cpu time    3.7025: real time    3.7115
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8509: real time    0.8530
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8081: real time    5.8276

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5397007E-05  (-0.2763207E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709995 magnetization 

 Broyden mixing:
  rms(total) = 0.12024E-02    rms(broyden)= 0.12014E-02
  rms(prec ) = 0.12267E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14566051
  -Hartree energ DENC   =    -33038.56075652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39274152
  PAW double counting   =     16385.64367079   -16389.04804117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50714305
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548239 eV

  energy without entropy =     -215.53548239  energy(sigma->0) =     -215.53548239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7665
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7409: real time    0.7428
  RMM-DIIS:  cpu time    3.5730: real time    3.5817
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4367: real time    6.4528

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.4923582E-05  (-0.5979435E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709529 magnetization 

 Broyden mixing:
  rms(total) = 0.70700E-03    rms(broyden)= 0.70660E-03
  rms(prec ) = 0.73358E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2129
  1.2129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14566051
  -Hartree energ DENC   =    -33038.59350729
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39408391
  PAW double counting   =     16386.14275252   -16389.54695409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47590839
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548732 eV

  energy without entropy =     -215.53548732  energy(sigma->0) =     -215.53548732


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7667
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    3.3371: real time    3.3452
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2032: real time    6.2184

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.3413115E-06  (-0.2547804E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710110 magnetization 

 Broyden mixing:
  rms(total) = 0.35967E-03    rms(broyden)= 0.35914E-03
  rms(prec ) = 0.37379E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5373
  0.9655  2.1092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14566051
  -Hartree energ DENC   =    -33038.60952881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39463345
  PAW double counting   =     16386.47368125   -16389.87850215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45981673
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548698 eV

  energy without entropy =     -215.53548698  energy(sigma->0) =     -215.53548698


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7673
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    3.2068: real time    3.2147
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.0741: real time    6.0889

 eigenvalue-minimisations  :   169
 total energy-change (2. order) :-0.1592671E-06  (-0.7365857E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709060 magnetization 

 Broyden mixing:
  rms(total) = 0.16850E-03    rms(broyden)= 0.16741E-03
  rms(prec ) = 0.18545E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2928
  2.3064  0.9381  0.6338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14566051
  -Hartree energ DENC   =    -33038.62790390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39510206
  PAW double counting   =     16386.78515886   -16390.19008460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44180558
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548714 eV

  energy without entropy =     -215.53548714  energy(sigma->0) =     -215.53548714


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     98(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7693
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7416: real time    0.7434
  RMM-DIIS:  cpu time    2.4982: real time    2.5043
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4941: real time    4.5051

 eigenvalue-minimisations  :   122
 total energy-change (2. order) : 0.9174983E-07  (-0.1067560E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709060 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14566051
  -Hartree energ DENC   =    -33038.62542915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39511407
  PAW double counting   =     16386.82970356   -16390.23499268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44392887
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548704 eV

  energy without entropy =     -215.53548704  energy(sigma->0) =     -215.53548704


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2716       3 -85.2751       4 -62.1592       5 -62.1580
       6 -62.2166       7 -62.2187       8 -62.1559       9 -62.1527      10 -62.2116
      11 -62.2142      12 -62.1570      13 -62.1576      14 -62.2090      15 -62.2173
      16 -82.9717      17 -82.9736      18 -82.9352      19 -82.9364      20 -82.9662
      21 -82.9671      22 -82.9301      23 -82.9321      24 -82.9728      25 -82.9672
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4733      2.00000
      3     -48.4708      2.00000
      4     -48.3141      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8833      2.00000
     11     -28.8781      2.00000
     12     -28.7736      2.00000
     13     -28.7697      2.00000
     14     -28.7658      2.00000
     15     -28.7616      2.00000
     16     -28.7436      2.00000
     17     -28.7393      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4632      2.00000
     35     -12.4462      2.00000
     36     -12.2829      2.00000
     37     -12.2808      2.00000
     38     -12.1529      2.00000
     39     -12.1493      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9399      2.00000
     43     -11.9340      2.00000
     44     -11.8224      2.00000
     45     -11.8197      2.00000
     46     -11.7690      2.00000
     47     -11.7671      2.00000
     48     -11.7590      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3571      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3179      2.00000
     60     -11.2414      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0379      2.00000
     64     -11.0369      2.00000
     65     -10.9309      2.00000
     66     -10.9265      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8166      0.00000
     84      -2.8104      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2083      0.00000
     88      -2.2064      0.00000
     89      -2.0749      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7959      0.00000
     95      -1.7357      0.00000
     96      -1.7285      0.00000
     97      -1.6565      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4659      0.00000
    101      -1.3161      0.00000
    102      -1.1888      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.164   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.164   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.554   0.000   2.526
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8479: real time    0.8500
    FORLOC:  cpu time    0.1436: real time    0.1440
    FORNL :  cpu time    3.5769: real time    3.5856
    STRESS:  cpu time   11.1744: real time   11.2016
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3166: real time    0.3174
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.40792  7906.21192  6710.51461    47.97800   -19.47433   404.74704
  Hartree 11250.53062 11643.63356 10144.46549    73.14570   -57.66263   725.38596
  E(xc)    -741.38640  -743.56910  -741.59637    -0.17265     0.22508    -2.04126
  Local  -21224.32602-21724.49183-18970.54646  -126.27586    83.85989 -1191.04457
  n-local  -353.30962  -347.00790  -352.77402     0.53168    -0.60344     6.07519
  augment   305.53742   311.35515   306.13193     0.45438    -0.61084     5.34967
  Kinetic  2880.94236  2936.27868  2886.21317     4.35049    -5.73093    51.54889
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76501    -0.75083    -0.75296     0.01173     0.00281     0.02091
  in kB      -0.14236    -0.13972    -0.14011     0.00218     0.00052     0.00389
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.404E-03 -.500E-03 0.457E-05
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.922E-04 -.335E-03 0.434E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.555E-01 -.177E+01   -.260E-03 -.217E-03 -.155E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.552E-03 -.241E-03 -.400E-03
   0.192E+03 0.140E+03 -.813E+02   -.179E+03 -.139E+03 0.696E+02   -.133E+02 -.969E+00 0.117E+02   -.570E-03 -.179E-03 0.650E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.443E-04 -.272E-03 0.895E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.251E-03 -.152E-03 -.120E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.312E-04 -.181E-03 -.243E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.103E-03 -.224E-03 0.292E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.263E-04 -.969E-04 0.760E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.571E-04 -.140E-03 -.373E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.695E-04 -.162E-03 -.154E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.233E-03 -.198E-03 -.342E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.526E-04 -.808E-04 -.380E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.101E-03 -.399E-04 -.543E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.677E-03 -.519E-04 0.176E-02
   0.542E+03 0.210E+03 -.361E+03   -.588E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.401E+02   0.155E-02 -.275E-03 -.603E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.168E-03 0.652E-04 -.219E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.407E-04 -.904E-04 0.146E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.656E-04 -.265E-03 -.167E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.300E-03 -.364E-03 0.139E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.591E-04 -.751E-04 -.567E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.278E-04 0.166E-04 -.232E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.136E-04 -.236E-03 -.272E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.414E-03 -.303E-03 0.239E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.173E-04 -.124E-04 0.188E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.642E-04 -.863E-04 0.975E-05
 -----------------------------------------------------------------------------------------------
   0.188E+00 -.142E+01 0.316E+00   0.227E-12 0.341E-12 -.568E-12   -.186E+00 0.142E+01 -.317E+00   -.182E-02 -.470E-02 0.885E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.000910     -0.001893     -0.013313
      9.43321     11.41925      9.27415         0.001840     -0.004746     -0.009661
     11.17089     10.08594     11.20853         0.001659     -0.001177     -0.005424
     10.78527      8.42036      8.15802        -0.003409     -0.004778      0.000741
      8.01872      8.65475     10.88428         0.027298     -0.003406     -0.026372
      9.86849      6.77369     10.15149        -0.004507      0.002557      0.001497
      8.07026      8.11469      8.19945         0.000476     -0.001462      0.003780
     10.86514     11.27777      7.96453         0.000569      0.003849      0.003267
      8.00020     11.50185     10.58801         0.002642      0.003226     -0.000933
      8.16183     11.64147      7.87079         0.003087     -0.002479      0.004838
      9.95015     13.20856      9.68152        -0.006431     -0.000547     -0.004423
     12.55294      9.92499      9.84746        -0.000736     -0.000184      0.005043
      9.73974     10.27033     12.51300         0.006711      0.002685      0.005876
     12.06613     11.59334     11.95741        -0.000429     -0.002223     -0.000063
     11.92096      8.63025     12.18368         0.001423      0.001496      0.003019
     11.54747      8.22380      7.30798         0.001022     -0.001580     -0.000899
      7.14948      8.59676     11.64736        -0.030560     -0.008652      0.027448
     10.13536      5.70649     10.51851        -0.000220     -0.003821     -0.005947
      7.27000      7.83882      7.40687        -0.006747      0.002222     -0.004726
     11.65402     11.33235      7.11781         0.001760      0.003883      0.000128
      7.09587     11.68680     11.28807         0.000552      0.002274      0.003505
      7.39607     11.81042      7.01634         0.001309      0.004940      0.000468
     10.24505     14.30657      9.91004        -0.002519      0.003163     -0.002737
     13.48117      9.83841      9.15970         0.002976     -0.002377      0.003107
      9.00598     10.38922     13.40169        -0.001322      0.003917      0.005359
     12.63335     12.48466     12.43570        -0.001094      0.002318      0.000271
     12.38988      7.76207     12.79289         0.005560      0.002797      0.006154
 -----------------------------------------------------------------------------------
    total drift:                                0.000366      0.000133      0.000090


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548704 eV

  energy  without entropy=     -215.53548704  energy(sigma->0) =     -215.53548704
 
 d Force =-0.1316979E-05[-0.157E-04, 0.131E-04]  d Energy =-0.6659538E-06-0.651E-06
 d Force =-0.5772447E+00[-0.577E+00,-0.577E+00]  d Ewald  =-0.5772447E+00 0.280E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2376: real time    1.2406


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  49/ 81
  Displacement:        1/  2
  Total:              97/162
    WAVPRE:  cpu time    0.2913: real time    0.9458
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   48.3062: real time   49.0848


--------------------------------------- Iteration     99(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7709: real time    0.7731
    SETDIJ:  cpu time    0.4680: real time    0.4691
     EDDAV:  cpu time    3.7063: real time    3.7153
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8550
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8181: real time    5.8326

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4840604E-05  (-0.5548666E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705935 magnetization 

 Broyden mixing:
  rms(total) = 0.16309E-02    rms(broyden)= 0.16293E-02
  rms(prec ) = 0.16688E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55826281
  -Hartree energ DENC   =    -33038.11605919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39163266
  PAW double counting   =     16386.85689016   -16390.26221360
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36238066
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548230 eV

  energy without entropy =     -215.53548230  energy(sigma->0) =     -215.53548230


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7741: real time    0.7762
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7335: real time    0.7353
  RMM-DIIS:  cpu time    3.5714: real time    3.5801
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8521: real time    0.8542
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4381: real time    6.4540

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.6323164E-05  (-0.9899025E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705788 magnetization 

 Broyden mixing:
  rms(total) = 0.99249E-03    rms(broyden)= 0.99219E-03
  rms(prec ) = 0.10276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4787
  1.4787

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55826281
  -Hartree energ DENC   =    -33038.08566164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39038653
  PAW double counting   =     16386.38467966   -16389.79011430
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39142720
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548862 eV

  energy without entropy =     -215.53548862  energy(sigma->0) =     -215.53548862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7784: real time    0.7803
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7335: real time    0.7353
  RMM-DIIS:  cpu time    3.5065: real time    3.5151
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3783: real time    6.3939

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.8331554E-06  (-0.6035483E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705649 magnetization 

 Broyden mixing:
  rms(total) = 0.39180E-03    rms(broyden)= 0.39127E-03
  rms(prec ) = 0.40990E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5372
  0.9449  2.1295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55826281
  -Hartree energ DENC   =    -33038.06162396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38946384
  PAW double counting   =     16385.96422834   -16389.36892954
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41527479
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548779 eV

  energy without entropy =     -215.53548779  energy(sigma->0) =     -215.53548779


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7695: real time    0.7714
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7331: real time    0.7349
  RMM-DIIS:  cpu time    3.0012: real time    3.0085
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8522: real time    0.8543
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8637: real time    5.8780

 eigenvalue-minimisations  :   161
 total energy-change (2. order) : 0.1975095E-06  (-0.6596430E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706354 magnetization 

 Broyden mixing:
  rms(total) = 0.15165E-03    rms(broyden)= 0.15043E-03
  rms(prec ) = 0.16313E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4207
  2.3554  0.9534  0.9534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55826281
  -Hartree energ DENC   =    -33038.04929592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38918824
  PAW double counting   =     16385.72186883   -16389.12647244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42742462
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548759 eV

  energy without entropy =     -215.53548759  energy(sigma->0) =     -215.53548759


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration     99(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7655: real time    0.7674
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7335: real time    0.7353
  RMM-DIIS:  cpu time    2.3867: real time    2.3925
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3723: real time    4.3829

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.3841342E-07  (-0.1016228E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706354 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55826281
  -Hartree energ DENC   =    -33038.05211539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38920801
  PAW double counting   =     16385.66208308   -16389.06630767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42500391
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548755 eV

  energy without entropy =     -215.53548755  energy(sigma->0) =     -215.53548755


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2719       3 -85.2754       4 -62.1599       5 -62.1579
       6 -62.2173       7 -62.2192       8 -62.1562       9 -62.1528      10 -62.2118
      11 -62.2146      12 -62.1574      13 -62.1578      14 -62.2093      15 -62.2177
      16 -82.9723      17 -82.9683      18 -82.9357      19 -82.9369      20 -82.9665
      21 -82.9671      22 -82.9304      23 -82.9323      24 -82.9732      25 -82.9672
      26 -82.9290      27 -82.9347
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4711      2.00000
      4     -48.3145      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0510      2.00000
     10     -28.8818      2.00000
     11     -28.8753      2.00000
     12     -28.7719      2.00000
     13     -28.7690      2.00000
     14     -28.7628      2.00000
     15     -28.7599      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7359      2.00000
     19     -28.7301      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2088      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4452      2.00000
     36     -12.2822      2.00000
     37     -12.2807      2.00000
     38     -12.1516      2.00000
     39     -12.1492      2.00000
     40     -12.1457      2.00000
     41     -11.9674      2.00000
     42     -11.9392      2.00000
     43     -11.9340      2.00000
     44     -11.8219      2.00000
     45     -11.8199      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3567      2.00000
     57     -11.3539      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2416      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0372      2.00000
     64     -11.0359      2.00000
     65     -10.9301      2.00000
     66     -10.9250      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8172      0.00000
     84      -2.8114      0.00000
     85      -2.5883      0.00000
     86      -2.2445      0.00000
     87      -2.2094      0.00000
     88      -2.2071      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7364      0.00000
     96      -1.7289      0.00000
     97      -1.6577      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.552   0.000   2.524
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8483: real time    0.8503
    FORLOC:  cpu time    0.1435: real time    0.1438
    FORNL :  cpu time    3.5781: real time    3.5868
    STRESS:  cpu time   11.1735: real time   11.2007
    FORCOR:  cpu time    1.0005: real time    1.0030
    FORHAR:  cpu time    0.3928: real time    0.3937
    MIXING:  cpu time    0.0252: real time    0.0252
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.61818  7905.97152  6709.95735    48.00353   -19.45524   404.85973
  Hartree 11250.69974 11643.28966 10144.04290    73.20296   -57.66570   725.32663
  E(xc)    -741.37967  -743.56284  -741.59081    -0.17268     0.22512    -2.04108
  Local  -21224.72915-21723.89333-18969.61102  -126.36279    83.84960 -1191.04846
  n-local  -353.29957  -347.00222  -352.75924     0.53185    -0.60486     6.06779
  augment   305.53721   311.35275   306.13202     0.45449    -0.61122     5.34832
  Kinetic  2880.89363  2936.25316  2886.19386     4.34986    -5.73223    51.55626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.82093    -0.75261    -0.79625     0.00721     0.00548     0.06919
  in kB      -0.15276    -0.14005    -0.14817     0.00134     0.00102     0.01287
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.136E-02 0.128E-02 0.211E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.740E-03 -.837E-03 0.364E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.565E-01 -.178E+01   -.381E-03 -.117E-03 -.943E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.251E-03 0.971E-04 0.311E-03
   0.192E+03 0.140E+03 -.816E+02   -.179E+03 -.139E+03 0.700E+02   -.133E+02 -.969E+00 0.116E+02   0.160E-02 0.365E-03 -.150E-02
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.259E-03 0.633E-03 -.435E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.779E-03 0.235E-03 0.128E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.336E-04 -.104E-03 0.126E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.463E-03 0.158E-03 -.221E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.179E-03 -.387E-05 -.133E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.735E-04 -.898E-04 0.292E-06
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.387E-03 0.257E-05 0.245E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.670E-03 0.161E-03 -.462E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.210E-03 -.347E-03 -.254E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.111E-03 0.404E-03 -.371E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.519E-04 0.204E-04 0.661E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.131E-02 0.482E-03 0.266E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.455E-03 0.281E-04 -.301E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.412E-03 0.789E-04 -.392E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.511E-05 -.973E-04 0.251E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.576E-03 0.546E-03 -.285E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.176E-03 0.253E-04 -.774E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.627E-04 -.490E-04 0.166E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.161E-03 -.386E-04 0.453E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.758E-03 0.422E-03 -.179E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.618E-04 -.823E-04 -.105E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.608E-04 0.164E-03 -.209E-03
 -----------------------------------------------------------------------------------------------
   0.199E+00 -.142E+01 0.267E+00   0.568E-12 0.398E-12 -.398E-12   -.205E+00 0.142E+01 -.262E+00   0.568E-02 0.334E-02 -.414E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002889     -0.002155     -0.009606
      9.43321     11.41925      9.27415         0.002273     -0.004905     -0.009719
     11.17089     10.08594     11.20853         0.001775     -0.001042     -0.005852
     10.78527      8.42036      8.15802        -0.003336     -0.004531      0.000378
      8.01872      8.65475     10.88428        -0.029371     -0.006634      0.019892
      9.86849      6.77369     10.15149        -0.004099      0.001767      0.001368
      8.07026      8.11469      8.19945         0.000066     -0.001549      0.003212
     10.86514     11.27777      7.96453         0.000684      0.004021      0.003067
      8.00020     11.50185     10.58801         0.001837      0.003256     -0.000315
      8.16183     11.64147      7.87079         0.002815     -0.002356      0.004598
      9.95015     13.20856      9.68152        -0.006440     -0.000444     -0.004370
     12.55294      9.92499      9.84746        -0.000436     -0.000144      0.004974
      9.73974     10.27033     12.51300         0.005987      0.002588      0.006466
     12.06613     11.59334     11.95741        -0.000444     -0.002234      0.000014
     11.92096      8.63025     12.18368         0.001641      0.001325      0.003333
     11.54747      8.22380      7.30798         0.000967     -0.001634     -0.000717
      7.14848      8.59676     11.64736         0.028086     -0.005080     -0.021957
     10.13536      5.70649     10.51851        -0.000431     -0.003225     -0.006016
      7.27000      7.83882      7.40687        -0.006420      0.002352     -0.004288
     11.65402     11.33235      7.11781         0.001670      0.003813      0.000247
      7.09587     11.68680     11.28807         0.001026      0.002241      0.003128
      7.39607     11.81042      7.01634         0.001490      0.004910      0.000630
     10.24505     14.30657      9.91004        -0.002547      0.002996     -0.002806
     13.48117      9.83841      9.15970         0.002803     -0.002382      0.003184
      9.00598     10.38922     13.40169        -0.001007      0.003898      0.005004
     12.63335     12.48466     12.43570        -0.001163      0.002176      0.000157
     12.38988      7.76207     12.79289         0.005465      0.002973      0.005995
 -----------------------------------------------------------------------------------
    total drift:                               -0.000097     -0.000128      0.000328


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548755 eV

  energy  without entropy=     -215.53548755  energy(sigma->0) =     -215.53548755
 
 d Force = 0.1237276E-05[-0.281E-04, 0.306E-04]  d Energy = 0.5052316E-06 0.732E-06
 d Force = 0.5873977E+00[ 0.587E+00, 0.588E+00]  d Ewald  = 0.5873977E+00-0.919E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2880: real time    1.2912


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  49/ 81
  Displacement:        2/  2
  Total:              98/162
    WAVPRE:  cpu time    0.2912: real time    0.6460
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2685: real time    0.2692
     LOOP+:  cpu time   48.3860: real time   48.8594


--------------------------------------- Iteration    100(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7688
    SETDIJ:  cpu time    0.4681: real time    0.4693
     EDDAV:  cpu time    3.7031: real time    3.7122
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    5.8097: real time    5.8243

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3493260E-06  (-0.2762073E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708089 magnetization 

 Broyden mixing:
  rms(total) = 0.98187E-03    rms(broyden)= 0.98085E-03
  rms(prec ) = 0.10040E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95844650
  -Hartree energ DENC   =    -33038.40842862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39110073
  PAW double counting   =     16385.63720631   -16389.04158459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47061309
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548724 eV

  energy without entropy =     -215.53548724  energy(sigma->0) =     -215.53548724


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7642: real time    0.7664
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7338: real time    0.7355
  RMM-DIIS:  cpu time    3.6708: real time    3.6799
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8515: real time    0.8535
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.5278: real time    6.5443

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.3609552E-05  (-0.4445749E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707718 magnetization 

 Broyden mixing:
  rms(total) = 0.59832E-03    rms(broyden)= 0.59793E-03
  rms(prec ) = 0.61865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3156
  1.3156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95844650
  -Hartree energ DENC   =    -33038.42695249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177259
  PAW double counting   =     16385.91036081   -16389.31460392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45289986
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549085 eV

  energy without entropy =     -215.53549085  energy(sigma->0) =     -215.53549085


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7712
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7342: real time    0.7360
  RMM-DIIS:  cpu time    3.3678: real time    3.3760
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.2299: real time    6.2452

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1028020E-06  (-0.2182448E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708345 magnetization 

 Broyden mixing:
  rms(total) = 0.28043E-03    rms(broyden)= 0.27974E-03
  rms(prec ) = 0.29206E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5104
  0.9322  2.0887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95844650
  -Hartree energ DENC   =    -33038.43577373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39216860
  PAW double counting   =     16386.09735978   -16389.50218700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44389062
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549095 eV

  energy without entropy =     -215.53549095  energy(sigma->0) =     -215.53549095


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7726: real time    0.7745
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7331: real time    0.7349
  RMM-DIIS:  cpu time    2.8227: real time    2.8296
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.6872: real time    5.7011

 eigenvalue-minimisations  :   155
 total energy-change (2. order) :-0.2873239E-06  (-0.4377347E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707221 magnetization 

 Broyden mixing:
  rms(total) = 0.13836E-03    rms(broyden)= 0.13703E-03
  rms(prec ) = 0.15068E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2907
  2.2988  0.9616  0.6118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95844650
  -Hartree energ DENC   =    -33038.44740578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39237145
  PAW double counting   =     16386.24618466   -16389.65085990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43261368
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549124 eV

  energy without entropy =     -215.53549124  energy(sigma->0) =     -215.53549124


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    100(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7753: real time    0.7772
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7341: real time    0.7359
  RMM-DIIS:  cpu time    2.4158: real time    2.4217
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4115: real time    4.4223

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.3591413E-07  (-0.7757308E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707221 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95844650
  -Hartree energ DENC   =    -33038.44439095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39236922
  PAW double counting   =     16386.26983760   -16389.67486629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43527279
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549120 eV

  energy without entropy =     -215.53549120  energy(sigma->0) =     -215.53549120


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2717       3 -85.2753       4 -62.1597       5 -62.1577
       6 -62.2170       7 -62.2189       8 -62.1560       9 -62.1527      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2091      15 -62.2175
      16 -82.9721      17 -82.9710      18 -82.9355      19 -82.9366      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5938     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8168      0.00000
     84      -2.8108      0.00000
     85      -2.5878      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0753      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7287      0.00000
     97      -1.6571      0.00000
     98      -1.6542      0.00000
     99      -1.5715      0.00000
    100      -1.4662      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8495: real time    0.8516
    FORLOC:  cpu time    0.1437: real time    0.1441
    FORNL :  cpu time    3.5770: real time    3.5857
    STRESS:  cpu time   11.1585: real time   11.1857
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.60683  7906.04845  6710.29196    47.81725   -19.32889   404.79387
  Hartree 11250.70308 11643.43106 10144.31546    73.06255   -57.58442   725.35677
  E(xc)    -741.38322  -743.56621  -741.59379    -0.17300     0.22540    -2.04119
  Local  -21224.70585-21724.12030-18970.19318  -126.04390    83.64728 -1191.04063
  n-local  -353.30499  -347.00431  -352.76679     0.53354    -0.60579     6.07185
  augment   305.53780   311.35469   306.13240     0.45480    -0.61112     5.34924
  Kinetic  2880.91779  2936.26825  2886.20271     4.35878    -5.73865    51.55382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78988    -0.74967    -0.77254     0.01002     0.00380     0.04374
  in kB      -0.14698    -0.13950    -0.14376     0.00186     0.00071     0.00814
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.935E-03 -.249E-03 0.362E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.258E-03 -.833E-04 -.735E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   -.190E-03 -.221E-04 0.962E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.491E-04 -.480E-04 -.106E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.961E+00 0.117E+02   -.558E-03 0.704E-04 0.620E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.151E-03 -.234E-03 0.189E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.291E-03 -.820E-04 0.878E-05
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.112E-03 0.934E-05 0.484E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.620E-04 -.217E-03 -.472E-05
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.486E-04 -.677E-04 0.125E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.687E-04 -.134E-03 -.358E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.111E-03 -.184E-04 -.120E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.352E-03 -.141E-03 0.964E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.713E-04 0.135E-03 0.938E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.190E-04 -.195E-03 0.141E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.491E-04 -.767E-04 -.118E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.303E+01 -.401E+02   0.149E-02 0.516E-03 -.642E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.209E-03 -.120E-04 0.120E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.120E-03 -.429E-04 0.174E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.447E-04 0.311E-05 -.846E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.196E-03 -.323E-03 0.105E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.295E-04 -.496E-04 0.458E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.379E-04 -.145E-04 -.828E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.923E-04 -.174E-04 -.648E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.386E-03 -.250E-03 0.384E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.323E-04 0.512E-04 0.610E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.370E-04 -.118E-03 0.880E-04
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.140E+01 0.291E+00   0.284E-12 0.000E+00 -.455E-12   -.192E+00 0.140E+01 -.292E+00   -.208E-02 -.161E-02 0.123E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001792     -0.003112     -0.011487
      9.43321     11.41925      9.27415         0.002025     -0.004855     -0.009646
     11.17089     10.08594     11.20853         0.001662     -0.001126     -0.005642
     10.78527      8.42036      8.15802        -0.003403     -0.004503      0.000525
      8.01872      8.65475     10.88428         0.000622     -0.002823     -0.004637
      9.86849      6.77369     10.15149        -0.004177      0.002090      0.001390
      8.07026      8.11469      8.19945         0.000226     -0.001407      0.003425
     10.86514     11.27777      7.96453         0.000547      0.003924      0.003245
      8.00020     11.50185     10.58801         0.002162      0.003368     -0.000583
      8.16183     11.64147      7.87079         0.002988     -0.002427      0.004786
      9.95015     13.20856      9.68152        -0.006469     -0.000513     -0.004437
     12.55294      9.92499      9.84746        -0.000658     -0.000152      0.005032
      9.73974     10.27033     12.51300         0.006334      0.002698      0.006278
     12.06613     11.59334     11.95741        -0.000423     -0.002207     -0.000001
     11.92096      8.63025     12.18368         0.001528      0.001396      0.003193
     11.54747      8.22380      7.30798         0.000965     -0.001640     -0.000754
      7.14898      8.59726     11.64736        -0.002977     -0.008234      0.004177
     10.13536      5.70649     10.51851        -0.000343     -0.003506     -0.005990
      7.27000      7.83882      7.40687        -0.006561      0.002257     -0.004503
     11.65402     11.33235      7.11781         0.001766      0.003829      0.000121
      7.09587     11.68680     11.28807         0.000922      0.002307      0.003215
      7.39607     11.81042      7.01634         0.001364      0.004916      0.000527
     10.24505     14.30657      9.91004        -0.002537      0.003093     -0.002745
     13.48117      9.83841      9.15970         0.002943     -0.002403      0.003088
      9.00598     10.38922     13.40169        -0.001073      0.003919      0.005118
     12.63335     12.48466     12.43570        -0.001143      0.002245      0.000220
     12.38988      7.76207     12.79289         0.005502      0.002867      0.006082
 -----------------------------------------------------------------------------------
    total drift:                                0.000582      0.000177     -0.000048


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549120 eV

  energy  without entropy=     -215.53549120  energy(sigma->0) =     -215.53549120
 
 d Force = 0.2948604E-05[-0.561E-05, 0.115E-04]  d Energy = 0.3652851E-05-0.704E-06
 d Force =-0.4001837E+00[-0.400E+00,-0.400E+00]  d Ewald  =-0.4001837E+00 0.138E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2460: real time    1.2490


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  50/ 81
  Displacement:        1/  2
  Total:              99/162
    WAVPRE:  cpu time    0.3354: real time    0.3378
    FEWALD:  cpu time    0.0017: real time    0.0017
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   47.9957: real time   48.1166


--------------------------------------- Iteration    101(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7794: real time    0.7817
    SETDIJ:  cpu time    0.4677: real time    0.4692
     EDDAV:  cpu time    3.7022: real time    3.7123
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0221: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    5.8229: real time    5.8390

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2843495E-05  (-0.5495475E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707844 magnetization 

 Broyden mixing:
  rms(total) = 0.94085E-03    rms(broyden)= 0.93957E-03
  rms(prec ) = 0.96648E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74536585
  -Hartree energ DENC   =    -33038.23678264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39206096
  PAW double counting   =     16386.28451268   -16389.68955124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42948521
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549408 eV

  energy without entropy =     -215.53549408  energy(sigma->0) =     -215.53549408


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7770: real time    0.7796
    SETDIJ:  cpu time    0.4682: real time    0.4697
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    3.4824: real time    3.4909
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3583: real time    6.3750

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.3682540E-05  (-0.5078470E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707768 magnetization 

 Broyden mixing:
  rms(total) = 0.57948E-03    rms(broyden)= 0.57910E-03
  rms(prec ) = 0.59741E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5956
  1.5956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74536585
  -Hartree energ DENC   =    -33038.23412274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39195857
  PAW double counting   =     16386.24423245   -16389.64916833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43214908
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549776 eV

  energy without entropy =     -215.53549776  energy(sigma->0) =     -215.53549776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7799: real time    0.7818
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    3.2387: real time    3.2466
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8537
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1169: real time    6.1318

 eigenvalue-minimisations  :   177
 total energy-change (2. order) :-0.1382723E-06  (-0.2338246E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707730 magnetization 

 Broyden mixing:
  rms(total) = 0.19715E-03    rms(broyden)= 0.19621E-03
  rms(prec ) = 0.20178E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6897
  1.0031  2.3762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74536585
  -Hartree energ DENC   =    -33038.23211399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39197635
  PAW double counting   =     16386.22446069   -16389.62923309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43433923
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549790 eV

  energy without entropy =     -215.53549790  energy(sigma->0) =     -215.53549790


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7782: real time    0.7801
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7399: real time    0.7417
  RMM-DIIS:  cpu time    2.6018: real time    2.6082
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8532: real time    0.8552
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.4818: real time    5.4951

 eigenvalue-minimisations  :   137
 total energy-change (2. order) :-0.1367007E-06  (-0.2656116E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707708 magnetization 

 Broyden mixing:
  rms(total) = 0.47233E-04    rms(broyden)= 0.43196E-04
  rms(prec ) = 0.45820E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5109
  2.2563  1.0584  1.2180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74536585
  -Hartree energ DENC   =    -33038.23111818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39194937
  PAW double counting   =     16386.21360989   -16389.61823238
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43545810
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549804 eV

  energy without entropy =     -215.53549804  energy(sigma->0) =     -215.53549804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    101(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7792: real time    0.7812
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7364: real time    0.7382
  RMM-DIIS:  cpu time    2.2944: real time    2.3000
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2968: real time    4.3072

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.1848093E-08  (-0.3336693E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707708 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74536585
  -Hartree energ DENC   =    -33038.23082461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39195949
  PAW double counting   =     16386.21209920   -16389.61674203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43574147
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549804 eV

  energy without entropy =     -215.53549804  energy(sigma->0) =     -215.53549804


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2719       3 -85.2753       4 -62.1597       5 -62.1578
       6 -62.2169       7 -62.2189       8 -62.1561       9 -62.1528      10 -62.2118
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9720      17 -82.9706      18 -82.9354      19 -82.9366      20 -82.9664
      21 -82.9671      22 -82.9303      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1454      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8170      0.00000
     84      -2.8110      0.00000
     85      -2.5880      0.00000
     86      -2.2444      0.00000
     87      -2.2089      0.00000
     88      -2.2069      0.00000
     89      -2.0754      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7288      0.00000
     97      -1.6571      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8487: real time    0.8508
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5770: real time    3.5857
    STRESS:  cpu time   11.1692: real time   11.1964
    FORCOR:  cpu time    0.9032: real time    0.9054
    FORHAR:  cpu time    0.3170: real time    0.3177
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.41928  7906.13512  6710.17976    48.16425   -19.60068   404.81297
  Hartree 11250.53075 11643.50051 10144.20050    73.28406   -57.74120   725.35816
  E(xc)    -741.38285  -743.56573  -741.59339    -0.17234     0.22481    -2.04115
  Local  -21224.35038-21724.27111-18969.96943  -126.59240    84.05918 -1191.05499
  n-local  -353.30420  -347.00583  -352.76650     0.53000    -0.60251     6.07117
  augment   305.53781   311.35415   306.13244     0.45408    -0.61093     5.34873
  Kinetic  2880.91759  2936.26273  2886.20319     4.34160    -5.72459    51.55137
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79331    -0.75147    -0.77474     0.00925     0.00409     0.04625
  in kB      -0.14762    -0.13984    -0.14417     0.00172     0.00076     0.00861
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.734E-04 -.939E-04 0.161E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.736E-04 0.310E-03 0.150E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.169E-03 0.101E-03 0.221E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.136E-03 -.338E-05 -.935E-04
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.976E+00 0.117E+02   -.286E-04 -.127E-03 0.525E-04
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.635E-04 -.811E-04 0.454E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.102E-03 -.260E-04 -.110E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.131E-03 0.374E-04 -.861E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.123E-03 0.883E-04 0.133E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.120E-03 0.723E-04 -.115E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.384E-04 0.146E-03 0.491E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.622E-04 0.302E-04 0.118E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.135E-03 0.349E-04 -.560E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.895E-04 -.133E-03 -.676E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.541E-04 0.159E-03 -.818E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.699E-04 0.335E-04 -.375E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.309E+01 -.401E+02   0.375E-05 -.307E-03 0.591E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.682E-04 0.186E-05 -.519E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.362E-04 0.153E-04 -.646E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.592E-04 0.263E-04 -.412E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.335E-04 0.507E-04 0.369E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.491E-04 0.492E-04 -.358E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.107E-04 0.245E-04 0.216E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.143E-05 0.216E-04 0.342E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.454E-04 0.657E-04 -.257E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.422E-04 -.468E-04 -.302E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.107E-05 0.723E-04 -.227E-04
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.144E+01 0.288E+00   0.341E-12 0.568E-13 -.227E-12   -.198E+00 0.144E+01 -.288E+00   0.338E-03 0.522E-03 0.207E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001678     -0.000906     -0.011666
      9.43321     11.41925      9.27415         0.002108     -0.004852     -0.009727
     11.17089     10.08594     11.20853         0.001721     -0.001114     -0.005691
     10.78527      8.42036      8.15802        -0.003423     -0.004828      0.000625
      8.01872      8.65475     10.88428        -0.002840     -0.007209     -0.001631
      9.86849      6.77369     10.15149        -0.004459      0.002177      0.001521
      8.07026      8.11469      8.19945         0.000236     -0.001619      0.003546
     10.86514     11.27777      7.96453         0.000651      0.003935      0.003129
      8.00020     11.50185     10.58801         0.002195      0.003151     -0.000572
      8.16183     11.64147      7.87079         0.002877     -0.002408      0.004647
      9.95015     13.20856      9.68152        -0.006429     -0.000476     -0.004346
     12.55294      9.92499      9.84746        -0.000559     -0.000186      0.005016
      9.73974     10.27033     12.51300         0.006276      0.002614      0.006213
     12.06613     11.59334     11.95741        -0.000447     -0.002202     -0.000009
     11.92096      8.63025     12.18368         0.001543      0.001355      0.003206
     11.54747      8.22380      7.30798         0.001009     -0.001595     -0.000815
      7.14898      8.59626     11.64736         0.000615     -0.005297      0.001175
     10.13536      5.70649     10.51851        -0.000287     -0.003533     -0.006000
      7.27000      7.83882      7.40687        -0.006563      0.002309     -0.004516
     11.65402     11.33235      7.11781         0.001701      0.003821      0.000196
      7.09587     11.68680     11.28807         0.000776      0.002258      0.003338
      7.39607     11.81042      7.01634         0.001432      0.004920      0.000586
     10.24505     14.30657      9.91004        -0.002544      0.003053     -0.002788
     13.48117      9.83841      9.15970         0.002882     -0.002390      0.003130
      9.00598     10.38922     13.40169        -0.001155      0.003894      0.005164
     12.63335     12.48466     12.43570        -0.001134      0.002224      0.000208
     12.38988      7.76207     12.79289         0.005498      0.002908      0.006060
 -----------------------------------------------------------------------------------
    total drift:                                0.000255      0.000069      0.000102


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549804 eV

  energy  without entropy=     -215.53549804  energy(sigma->0) =     -215.53549804
 
 d Force = 0.6765808E-05[ 0.530E-05, 0.823E-05]  d Energy = 0.6835075E-05-0.693E-07
 d Force = 0.2130806E+00[ 0.213E+00, 0.213E+00]  d Ewald  = 0.2130806E+00-0.578E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2494: real time    1.2524


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  50/ 81
  Displacement:        2/  2
  Total:             100/162
    WAVPRE:  cpu time    0.3126: real time    0.3741
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2697: real time    0.2704
     LOOP+:  cpu time   47.3943: real time   47.5743


--------------------------------------- Iteration    102(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7768: real time    0.7884
    SETDIJ:  cpu time    0.4683: real time    0.4694
     EDDAV:  cpu time    3.6998: real time    3.7091
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8165: real time    5.8406

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1055084E-04  (-0.2758090E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706036 magnetization 

 Broyden mixing:
  rms(total) = 0.83737E-03    rms(broyden)= 0.83627E-03
  rms(prec ) = 0.85792E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65130438
  -Hartree energ DENC   =    -33038.16864323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39063043
  PAW double counting   =     16386.21111831   -16389.61573075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40255214
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548749 eV

  energy without entropy =     -215.53548749  energy(sigma->0) =     -215.53548749


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7807: real time    0.7828
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7389: real time    0.7407
  RMM-DIIS:  cpu time    3.5100: real time    3.5186
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8522: real time    0.8543
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3894: real time    6.4051

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.2885576E-05  (-0.4091408E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706119 magnetization 

 Broyden mixing:
  rms(total) = 0.53773E-03    rms(broyden)= 0.53730E-03
  rms(prec ) = 0.55543E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2721
  1.2721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65130438
  -Hartree energ DENC   =    -33038.15570145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39006189
  PAW double counting   =     16386.02047424   -16389.42521341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41480153
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549037 eV

  energy without entropy =     -215.53549037  energy(sigma->0) =     -215.53549037


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7772: real time    0.7791
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7394: real time    0.7412
  RMM-DIIS:  cpu time    3.2800: real time    3.2880
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8515: real time    0.8535
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1553: real time    6.1704

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.1672306E-06  (-0.1705488E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706008 magnetization 

 Broyden mixing:
  rms(total) = 0.26574E-03    rms(broyden)= 0.26503E-03
  rms(prec ) = 0.27470E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5931
  0.9936  2.1925

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65130438
  -Hartree energ DENC   =    -33038.14816791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38975504
  PAW double counting   =     16385.86848997   -16389.27307305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42218414
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549021 eV

  energy without entropy =     -215.53549021  energy(sigma->0) =     -215.53549021


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    102(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7707: real time    0.7726
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    2.7328: real time    2.7395
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.7300: real time    4.7415

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.5263428E-07  (-0.3653017E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706008 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65130438
  -Hartree energ DENC   =    -33038.14166081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38957303
  PAW double counting   =     16385.73688265   -16389.14148585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42848917
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549026 eV

  energy without entropy =     -215.53549026  energy(sigma->0) =     -215.53549026


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2796       2 -85.2719       3 -85.2754       4 -62.1599       5 -62.1580
       6 -62.2172       7 -62.2193       8 -62.1562       9 -62.1528      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1577      14 -62.2093      15 -62.2176
      16 -82.9722      17 -82.9684      18 -82.9356      19 -82.9369      20 -82.9665
      21 -82.9671      22 -82.9303      23 -82.9323      24 -82.9731      25 -82.9671
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4739      2.00000
      3     -48.4711      2.00000
      4     -48.3147      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8819      2.00000
     11     -28.8754      2.00000
     12     -28.7719      2.00000
     13     -28.7690      2.00000
     14     -28.7628      2.00000
     15     -28.7601      2.00000
     16     -28.7437      2.00000
     17     -28.7396      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2088      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2822      2.00000
     37     -12.2807      2.00000
     38     -12.1517      2.00000
     39     -12.1492      2.00000
     40     -12.1457      2.00000
     41     -11.9674      2.00000
     42     -11.9393      2.00000
     43     -11.9340      2.00000
     44     -11.8220      2.00000
     45     -11.8199      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3539      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0372      2.00000
     64     -11.0360      2.00000
     65     -10.9300      2.00000
     66     -10.9251      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0222      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8173      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2070      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8712      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7364      0.00000
     96      -1.7289      0.00000
     97      -1.6576      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.552   0.000   2.524
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8494: real time    0.8514
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5766: real time    3.5853
    STRESS:  cpu time   11.1696: real time   11.1968
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.25619  7906.02697  6710.35694    47.98122   -19.51522   404.78834
  Hartree 11250.46661 11643.36292 10144.32251    73.17868   -57.71785   725.28132
  E(xc)    -741.38066  -743.56320  -741.59052    -0.17268     0.22511    -2.04116
  Local  -21224.14667-21724.02100-18970.26720  -126.31668    83.96073 -1190.93776
  n-local  -353.29648  -347.00282  -352.76309     0.53211    -0.60431     6.06900
  augment   305.53873   311.35452   306.13267     0.45445    -0.61131     5.34845
  Kinetic  2880.90895  2936.25390  2886.17919     4.35077    -5.73196    51.55841
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81464    -0.75002    -0.79081     0.00787     0.00519     0.06661
  in kB      -0.15159    -0.13957    -0.14716     0.00146     0.00096     0.01239
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.687E+00   0.101E-02 -.251E-03 -.589E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.677E-03 0.213E-02 0.414E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.563E-01 -.178E+01   0.122E-02 0.155E-02 0.939E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.112E-02 -.932E-04 -.106E-02
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.535E-03 0.503E-03 0.916E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.599E-03 -.149E-02 0.303E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.934E-03 -.442E-03 -.134E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.950E-04 0.223E-03 0.472E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.273E-03 0.385E-03 -.534E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.912E-04 0.203E-03 -.193E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.534E-04 -.162E-03 0.300E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.139E-03 0.205E-03 0.367E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.648E-03 0.272E-03 -.278E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.308E-03 -.428E-03 -.316E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.254E-04 0.512E-03 -.224E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.425E-03 -.423E-04 -.408E-03
   0.541E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.111E-02 0.863E-03 0.173E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.372E-03 -.587E-03 -.126E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.271E-03 -.190E-03 -.666E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.673E-04 0.803E-04 0.200E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.347E-03 0.408E-03 -.155E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.507E-04 0.104E-03 -.734E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.249E-04 -.207E-03 0.333E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.425E-04 0.910E-04 0.998E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.521E-03 0.334E-03 -.175E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.194E-03 -.227E-03 -.211E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.762E-04 0.188E-03 -.117E-03
 -----------------------------------------------------------------------------------------------
   0.219E+00 -.142E+01 0.290E+00   0.171E-12 0.171E-12 -.568E-12   -.223E+00 0.142E+01 -.289E+00   0.411E-02 0.393E-02 -.830E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.003770     -0.001965     -0.010879
      9.43321     11.41925      9.27415         0.002254     -0.004992     -0.009720
     11.17089     10.08594     11.20853         0.001658     -0.001101     -0.005893
     10.78527      8.42036      8.15802        -0.003111     -0.004576      0.000578
      8.01872      8.65475     10.88428        -0.024066     -0.006340      0.019215
      9.86849      6.77369     10.15149        -0.004006      0.001689      0.001626
      8.07026      8.11469      8.19945         0.000059     -0.001635      0.002887
     10.86514     11.27777      7.96453         0.000707      0.004025      0.003086
      8.00020     11.50185     10.58801         0.001864      0.003265     -0.000333
      8.16183     11.64147      7.87079         0.002830     -0.002310      0.004610
      9.95015     13.20856      9.68152        -0.006481     -0.000491     -0.004406
     12.55294      9.92499      9.84746        -0.000449     -0.000135      0.005020
      9.73974     10.27033     12.51300         0.006043      0.002680      0.006588
     12.06613     11.59334     11.95741        -0.000408     -0.002274      0.000019
     11.92096      8.63025     12.18368         0.001611      0.001367      0.003303
     11.54747      8.22380      7.30798         0.000922     -0.001634     -0.000775
      7.14898      8.59676     11.64786         0.023311     -0.005251     -0.019994
     10.13536      5.70649     10.51851        -0.000434     -0.003251     -0.006081
      7.27000      7.83882      7.40687        -0.006400      0.002361     -0.004249
     11.65402     11.33235      7.11781         0.001681      0.003802      0.000211
      7.09587     11.68680     11.28807         0.001019      0.002244      0.003143
      7.39607     11.81042      7.01634         0.001465      0.004892      0.000602
     10.24505     14.30657      9.91004        -0.002539      0.003001     -0.002796
     13.48117      9.83841      9.15970         0.002834     -0.002404      0.003135
      9.00598     10.38922     13.40169        -0.000907      0.003901      0.004926
     12.63335     12.48466     12.43570        -0.001164      0.002202      0.000168
     12.38988      7.76207     12.79289         0.005474      0.002929      0.006010
 -----------------------------------------------------------------------------------
    total drift:                                0.000110      0.000200      0.000445


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549026 eV

  energy  without entropy=     -215.53549026  energy(sigma->0) =     -215.53549026
 
 d Force =-0.7341561E-05[-0.126E-04,-0.206E-05]  d Energy =-0.7778010E-05 0.436E-06
 d Force = 0.9406146E-01[ 0.941E-01, 0.940E-01]  d Ewald  = 0.9406148E-01-0.154E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2413: real time    1.2443


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  51/ 81
  Displacement:        1/  2
  Total:             101/162
    WAVPRE:  cpu time    0.3339: real time    0.3402
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2701: real time    0.2711
     LOOP+:  cpu time   42.4243: real time   42.5448


--------------------------------------- Iteration    103(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7733: real time    0.7764
    SETDIJ:  cpu time    0.4692: real time    0.4703
     EDDAV:  cpu time    3.7046: real time    3.7152
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8518: real time    0.8543
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8191: real time    5.8364

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.9063879E-05  (-0.5533525E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709566 magnetization 

 Broyden mixing:
  rms(total) = 0.15526E-02    rms(broyden)= 0.15509E-02
  rms(prec ) = 0.15849E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05258032
  -Hartree energ DENC   =    -33038.47490105
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39254042
  PAW double counting   =     16385.72180527   -16389.12630613
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49958548
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548114 eV

  energy without entropy =     -215.53548114  energy(sigma->0) =     -215.53548114


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7747: real time    0.7768
    SETDIJ:  cpu time    0.4690: real time    0.4705
    EDDIAG:  cpu time    0.7400: real time    0.7422
  RMM-DIIS:  cpu time    3.6000: real time    3.6100
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4742: real time    6.4922

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.7415980E-05  (-0.9693955E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709563 magnetization 

 Broyden mixing:
  rms(total) = 0.92253E-03    rms(broyden)= 0.92223E-03
  rms(prec ) = 0.95639E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3263
  1.3263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05258032
  -Hartree energ DENC   =    -33038.50132511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39363807
  PAW double counting   =     16386.17377928   -16389.57809514
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47445149
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548856 eV

  energy without entropy =     -215.53548856  energy(sigma->0) =     -215.53548856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7734: real time    0.7758
    SETDIJ:  cpu time    0.4693: real time    0.4704
    EDDIAG:  cpu time    0.7384: real time    0.7407
  RMM-DIIS:  cpu time    3.4773: real time    3.4873
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3489: real time    6.3668

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.6395603E-06  (-0.4849353E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709802 magnetization 

 Broyden mixing:
  rms(total) = 0.40713E-03    rms(broyden)= 0.40664E-03
  rms(prec ) = 0.42432E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5325
  0.9516  2.1134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05258032
  -Hartree energ DENC   =    -33038.51985538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39439003
  PAW double counting   =     16386.48862724   -16389.89346453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45615112
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548792 eV

  energy without entropy =     -215.53548792  energy(sigma->0) =     -215.53548792


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    103(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7696
    SETDIJ:  cpu time    0.4684: real time    0.4699
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.1122: real time    3.1212
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    5.1072: real time    5.1218

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1935041E-07  (-0.8226943E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709802 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05258032
  -Hartree energ DENC   =    -33038.53393947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39474140
  PAW double counting   =     16386.72307375   -16390.12791896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44241050
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548794 eV

  energy without entropy =     -215.53548794  energy(sigma->0) =     -215.53548794


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2785       2 -85.2716       3 -85.2750       4 -62.1595       5 -62.1575
       6 -62.2167       7 -62.2186       8 -62.1559       9 -62.1528      10 -62.2116
      11 -62.2143      12 -62.1571      13 -62.1577      14 -62.2091      15 -62.2174
      16 -82.9719      17 -82.9731      18 -82.9353      19 -82.9364      20 -82.9662
      21 -82.9671      22 -82.9301      23 -82.9321      24 -82.9729      25 -82.9673
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0213     XC(G=0):  -0.5939     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4708      2.00000
      4     -48.3139      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8831      2.00000
     11     -28.8780      2.00000
     12     -28.7734      2.00000
     13     -28.7696      2.00000
     14     -28.7658      2.00000
     15     -28.7616      2.00000
     16     -28.7436      2.00000
     17     -28.7393      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2828      2.00000
     37     -12.2808      2.00000
     38     -12.1528      2.00000
     39     -12.1493      2.00000
     40     -12.1465      2.00000
     41     -11.9672      2.00000
     42     -11.9398      2.00000
     43     -11.9341      2.00000
     44     -11.8224      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7590      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3571      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0379      2.00000
     64     -11.0368      2.00000
     65     -10.9310      2.00000
     66     -10.9264      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8165      0.00000
     84      -2.8106      0.00000
     85      -2.5876      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2065      0.00000
     89      -2.0749      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7358      0.00000
     96      -1.7286      0.00000
     97      -1.6566      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8479: real time    0.8500
    FORLOC:  cpu time    0.1441: real time    0.1448
    FORNL :  cpu time    3.5757: real time    3.5856
    STRESS:  cpu time   11.1592: real time   11.1904
    FORCOR:  cpu time    0.9022: real time    0.9047
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.77015  7906.15645  6710.11477    48.00032   -19.41434   404.81848
  Hartree 11250.75926 11643.56406 10144.18707    73.16761   -57.60682   725.43292
  E(xc)    -741.38542  -743.56875  -741.59667    -0.17265     0.22510    -2.04118
  Local  -21224.90411-21724.36824-18969.89161  -126.31929    83.74475 -1191.15703
  n-local  -353.31261  -347.00727  -352.77002     0.53143    -0.60398     6.07401
  augment   305.53582   311.35326   306.13115     0.45443    -0.61077     5.34952
  Kinetic  2880.92721  2936.27773  2886.22781     4.34966    -5.73142    51.54662
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77102    -0.75406    -0.75881     0.01152     0.00251     0.02335
  in kB      -0.14347    -0.14032    -0.14120     0.00214     0.00047     0.00434
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.178E-02 0.144E-02 0.329E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.440E-03 -.250E-02 0.141E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.557E-01 -.177E+01   -.215E-02 -.884E-03 -.146E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.580E-03 0.175E-03 0.733E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.116E+02   -.404E-03 -.231E-03 -.458E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.633E-03 0.793E-03 0.295E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.530E-04 0.216E-03 0.105E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.324E-03 -.149E-03 0.481E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.639E-04 -.773E-03 0.217E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.106E-03 -.222E-03 0.392E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.125E-03 -.441E-03 0.217E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.929E-03 0.156E-04 0.669E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.362E-04 -.548E-03 -.755E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.592E-03 -.804E-03 -.390E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.715E-03 0.645E-03 -.530E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.144E-03 -.179E-04 0.179E-03
   0.542E+03 0.210E+03 -.361E+03   -.588E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.401E+02   0.206E-02 -.268E-03 -.258E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.587E-03 0.416E-03 0.316E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.168E-03 0.579E-04 0.732E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.106E-03 -.242E-05 0.122E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.379E-03 -.931E-03 0.299E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.138E-03 -.815E-04 0.138E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.776E-04 -.285E-04 0.371E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.249E-03 0.139E-05 0.279E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.634E-03 -.698E-03 -.204E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.111E-03 -.147E-03 0.519E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.374E-03 0.813E-04 -.301E-04
 -----------------------------------------------------------------------------------------------
   0.175E+00 -.142E+01 0.287E+00   0.512E-12 0.284E-12 -.512E-12   -.166E+00 0.142E+01 -.292E+00   -.844E-02 -.488E-02 0.448E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471         0.000303     -0.002045     -0.012409
      9.43321     11.41925      9.27415         0.001845     -0.004668     -0.009715
     11.17089     10.08594     11.20853         0.001806     -0.001163     -0.005368
     10.78527      8.42036      8.15802        -0.003800     -0.004710      0.000675
      8.01872      8.65475     10.88428         0.021779     -0.003650     -0.025460
      9.86849      6.77369     10.15149        -0.004616      0.002595      0.001336
      8.07026      8.11469      8.19945         0.000405     -0.001352      0.004128
     10.86514     11.27777      7.96453         0.000472      0.003820      0.003342
      8.00020     11.50185     10.58801         0.002522      0.003239     -0.000824
      8.16183     11.64147      7.87079         0.003079     -0.002549      0.004869
      9.95015     13.20856      9.68152        -0.006423     -0.000567     -0.004377
     12.55294      9.92499      9.84746        -0.000794     -0.000200      0.005047
      9.73974     10.27033     12.51300         0.006564      0.002608      0.005876
     12.06613     11.59334     11.95741        -0.000523     -0.002299     -0.000075
     11.92096      8.63025     12.18368         0.001421      0.001543      0.003032
     11.54747      8.22380      7.30798         0.001081     -0.001620     -0.000795
      7.14898      8.59676     11.64686        -0.025622     -0.008314      0.025287
     10.13536      5.70649     10.51851        -0.000204     -0.003775     -0.005921
      7.27000      7.83882      7.40687        -0.006730      0.002200     -0.004764
     11.65402     11.33235      7.11781         0.001818      0.003854      0.000080
      7.09587     11.68680     11.28807         0.000671      0.002277      0.003415
      7.39607     11.81042      7.01634         0.001320      0.004953      0.000494
     10.24505     14.30657      9.91004        -0.002537      0.003158     -0.002739
     13.48117      9.83841      9.15970         0.003011     -0.002385      0.003083
      9.00598     10.38922     13.40169        -0.001308      0.003924      0.005351
     12.63335     12.48466     12.43570        -0.001084      0.002318      0.000281
     12.38988      7.76207     12.79289         0.005544      0.002807      0.006150
 -----------------------------------------------------------------------------------
    total drift:                                0.000558      0.000093     -0.000401


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548794 eV

  energy  without entropy=     -215.53548794  energy(sigma->0) =     -215.53548794
 
 d Force =-0.2646729E-05[-0.253E-04, 0.200E-04]  d Energy =-0.2320743E-05-0.326E-06
 d Force =-0.4012759E+00[-0.401E+00,-0.401E+00]  d Ewald  =-0.4012759E+00 0.279E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2372: real time    1.2407


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  51/ 81
  Displacement:        2/  2
  Total:             102/162
    WAVPRE:  cpu time    0.3276: real time    0.3399
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   43.0575: real time   43.2934


--------------------------------------- Iteration    104(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7652: real time    0.7980
    SETDIJ:  cpu time    0.4681: real time    0.4693
     EDDAV:  cpu time    3.7015: real time    3.7120
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8527
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8054: real time    5.8523

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2265446E-05  (-0.2726678E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707384 magnetization 

 Broyden mixing:
  rms(total) = 0.93788E-03    rms(broyden)= 0.93677E-03
  rms(prec ) = 0.95967E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80901285
  -Hartree energ DENC   =    -33038.33382183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39273917
  PAW double counting   =     16386.76537293   -16390.17058960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39658922
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549019 eV

  energy without entropy =     -215.53549019  energy(sigma->0) =     -215.53549019


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7691: real time    0.7717
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7407: real time    0.7428
  RMM-DIIS:  cpu time    3.5405: real time    3.5503
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8490: real time    0.8515
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4076: real time    6.4259

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.3579349E-05  (-0.4974946E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706930 magnetization 

 Broyden mixing:
  rms(total) = 0.58705E-03    rms(broyden)= 0.58665E-03
  rms(prec ) = 0.60839E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0995
  1.0995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80901285
  -Hartree energ DENC   =    -33038.31761618
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39194325
  PAW double counting   =     16386.47719266   -16389.88234922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41206264
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549376 eV

  energy without entropy =     -215.53549376  energy(sigma->0) =     -215.53549376


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7723: real time    0.7745
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7392: real time    0.7413
  RMM-DIIS:  cpu time    3.5091: real time    3.5192
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8491: real time    0.8516
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3786: real time    6.3967

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.2692504E-06  (-0.1685874E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707239 magnetization 

 Broyden mixing:
  rms(total) = 0.32672E-03    rms(broyden)= 0.32614E-03
  rms(prec ) = 0.33854E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4676
  0.9679  1.9673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80901285
  -Hartree energ DENC   =    -33038.30486750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39152495
  PAW double counting   =     16386.30105827   -16389.70614290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42446467
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549350 eV

  energy without entropy =     -215.53549350  energy(sigma->0) =     -215.53549350


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7748: real time    0.7767
    SETDIJ:  cpu time    0.4686: real time    0.4701
    EDDIAG:  cpu time    0.7386: real time    0.7408
  RMM-DIIS:  cpu time    3.3365: real time    3.3457
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8488: real time    0.8512
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.2074: real time    6.2248

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.3126224E-06  (-0.6721653E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706962 magnetization 

 Broyden mixing:
  rms(total) = 0.18363E-03    rms(broyden)= 0.18263E-03
  rms(prec ) = 0.20320E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2539
  2.2297  0.9964  0.5354

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80901285
  -Hartree energ DENC   =    -33038.29729433
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39121909
  PAW double counting   =     16386.12927379   -16389.53403195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43205878
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549381 eV

  energy without entropy =     -215.53549381  energy(sigma->0) =     -215.53549381


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    104(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7756: real time    0.7778
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7384: real time    0.7406
  RMM-DIIS:  cpu time    2.5425: real time    2.5494
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5436: real time    4.5562

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1037552E-07  (-0.1198349E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706962 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80901285
  -Hartree energ DENC   =    -33038.29501262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39118239
  PAW double counting   =     16386.08781334   -16389.49261553
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43425974
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549380 eV

  energy without entropy =     -215.53549380  energy(sigma->0) =     -215.53549380


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2718       3 -85.2754       4 -62.1598       5 -62.1583
       6 -62.2170       7 -62.2192       8 -62.1561       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9721      17 -82.9711      18 -82.9347      19 -82.9369      20 -82.9664
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3144      2.00000
      5     -48.3113      2.00000
      6     -48.2555      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7430      2.00000
     17     -28.7394      2.00000
     18     -28.7359      2.00000
     19     -28.7290      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2087      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8220      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7445      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3567      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3178      2.00000
     60     -11.2413      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2074      2.00000
     77      -7.0221      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4003      0.00000
     83      -2.8170      0.00000
     84      -2.8109      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0754      0.00000
     90      -1.9620      0.00000
     91      -1.9576      0.00000
     92      -1.8713      0.00000
     93      -1.8601      0.00000
     94      -1.7964      0.00000
     95      -1.7363      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5716      0.00000
    100      -1.4661      0.00000
    101      -1.3166      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.759   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8487: real time    0.8508
    FORLOC:  cpu time    0.1444: real time    0.1448
    FORNL :  cpu time    3.5760: real time    3.5861
    STRESS:  cpu time   11.1663: real time   11.1974
    FORCOR:  cpu time    0.9028: real time    0.9054
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.58271  7905.98580  6710.22929    47.76884   -19.41378   404.86703
  Hartree 11250.63265 11643.42228 10144.24091    73.01845   -57.63987   725.39428
  E(xc)    -741.38176  -743.56511  -741.59254    -0.17304     0.22518    -2.04104
  Local  -21224.60687-21724.06059-18970.05819  -125.94964    83.78519 -1191.14520
  n-local  -353.30456  -347.00129  -352.76528     0.53321    -0.60515     6.07110
  augment   305.53758   311.35457   306.13247     0.45473    -0.61127     5.34888
  Kinetic  2880.90942  2936.26285  2886.19988     4.35980    -5.73190    51.54961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79214    -0.76280    -0.77476     0.01235     0.00841     0.04464
  in kB      -0.14740    -0.14194    -0.14417     0.00230     0.00157     0.00831
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.870E+00 0.216E+01 0.687E+00   0.377E-03 0.486E-03 -.686E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.679E-04 0.312E-03 -.247E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.207E-03 0.298E-03 0.965E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.704E-06 0.721E-04 -.739E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.372E-03 0.172E-03 -.105E-03
   0.101E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.704E+01   0.372E+01 -.152E+02 0.514E+01   0.309E-03 0.311E-03 -.209E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.137E-03 0.111E-03 -.124E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.302E-04 0.283E-04 -.152E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.935E-04 0.151E-03 -.948E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.605E-04 0.731E-05 0.665E-05
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.245E-05 -.268E-04 -.321E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.105E-03 0.505E-04 -.130E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.844E-05 0.141E-03 0.729E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.113E-03 0.177E-03 0.628E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.132E-03 -.275E-04 0.976E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.469E-04 0.126E-03 -.674E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.817E-03 0.790E-04 0.181E-02
   -.719E+02 0.623E+03 -.129E+03   0.859E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.129E-02 -.271E-03 -.587E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.215E-04 0.827E-04 -.185E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.355E-04 0.201E-05 0.193E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.152E-03 0.179E-03 -.118E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.780E-04 -.216E-04 0.259E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.104E-04 -.724E-04 -.202E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.239E-04 0.581E-04 -.858E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.121E-03 0.157E-03 -.128E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.103E-04 0.195E-04 -.232E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.899E-04 0.145E-03 0.457E-04
 -----------------------------------------------------------------------------------------------
   0.212E+00 -.141E+01 0.287E+00   0.114E-12 -.568E-13 -.171E-12   -.214E+00 0.141E+01 -.286E+00   0.272E-02 0.275E-02 0.551E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002351     -0.002904     -0.011194
      9.43321     11.41925      9.27415         0.002127     -0.004960     -0.009719
     11.17089     10.08594     11.20853         0.001607     -0.001132     -0.005742
     10.78527      8.42036      8.15802        -0.003316     -0.004661      0.000671
      8.01872      8.65475     10.88428        -0.001186     -0.004809     -0.002966
      9.86849      6.77369     10.15149        -0.000115     -0.007741      0.004863
      8.07026      8.11469      8.19945         0.000047     -0.001389      0.003158
     10.86514     11.27777      7.96453         0.000640      0.003984      0.003109
      8.00020     11.50185     10.58801         0.002188      0.003290     -0.000618
      8.16183     11.64147      7.87079         0.002908     -0.002406      0.004675
      9.95015     13.20856      9.68152        -0.006454     -0.000412     -0.004371
     12.55294      9.92499      9.84746        -0.000472     -0.000176      0.004981
      9.73974     10.27033     12.51300         0.006324      0.002647      0.006282
     12.06613     11.59334     11.95741        -0.000377     -0.002106      0.000021
     11.92096      8.63025     12.18368         0.001620      0.001211      0.003299
     11.54747      8.22380      7.30798         0.000924     -0.001611     -0.000772
      7.14898      8.59676     11.64736        -0.001121     -0.006905      0.002572
     10.13586      5.70649     10.51851        -0.003892      0.007101     -0.009694
      7.27000      7.83882      7.40687        -0.006423      0.002291     -0.004342
     11.65402     11.33235      7.11781         0.001695      0.003811      0.000200
      7.09587     11.68680     11.28807         0.000792      0.002247      0.003318
      7.39607     11.81042      7.01634         0.001408      0.004927      0.000560
     10.24505     14.30657      9.91004        -0.002537      0.003044     -0.002783
     13.48117      9.83841      9.15970         0.002847     -0.002395      0.003127
      9.00598     10.38922     13.40169        -0.001193      0.003891      0.005155
     12.63335     12.48466     12.43570        -0.001154      0.002203      0.000200
     12.38988      7.76207     12.79289         0.005462      0.002962      0.006012
 -----------------------------------------------------------------------------------
    total drift:                                0.000338      0.000051      0.000278


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549380 eV

  energy  without entropy=     -215.53549380  energy(sigma->0) =     -215.53549380
 
 d Force = 0.5940735E-05[-0.660E-06, 0.125E-04]  d Energy = 0.5858441E-05 0.823E-07
 d Force = 0.2435675E+00[ 0.244E+00, 0.244E+00]  d Ewald  = 0.2435675E+00-0.744E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2468: real time    1.2503


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  52/ 81
  Displacement:        1/  2
  Total:             103/162
    WAVPRE:  cpu time    0.3094: real time    0.3862
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.6522: real time   48.8963


--------------------------------------- Iteration    105(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7775: real time    0.7810
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    3.7052: real time    3.7142
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8511: real time    0.8532
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8220: real time    5.8378

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4093588E-05  (-0.5409732E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708749 magnetization 

 Broyden mixing:
  rms(total) = 0.10681E-02    rms(broyden)= 0.10668E-02
  rms(prec ) = 0.10955E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89479476
  -Hartree energ DENC   =    -33038.35719395
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39224995
  PAW double counting   =     16386.07011359   -16389.47490838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45893120
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548971 eV

  energy without entropy =     -215.53548971  energy(sigma->0) =     -215.53548971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7786: real time    0.7806
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    3.5762: real time    3.5849
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8503: real time    0.8523
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4521: real time    6.4680

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4263486E-05  (-0.5871666E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708446 magnetization 

 Broyden mixing:
  rms(total) = 0.66028E-03    rms(broyden)= 0.65987E-03
  rms(prec ) = 0.68179E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3343
  1.3343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89479476
  -Hartree energ DENC   =    -33038.36737732
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39263392
  PAW double counting   =     16386.21001254   -16389.61471487
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44922851
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549398 eV

  energy without entropy =     -215.53549398  energy(sigma->0) =     -215.53549398


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7788: real time    0.7807
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    3.2663: real time    3.2742
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1443: real time    6.1593

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.3611422E-07  (-0.2062769E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708704 magnetization 

 Broyden mixing:
  rms(total) = 0.29804E-03    rms(broyden)= 0.29739E-03
  rms(prec ) = 0.30961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4989
  0.9507  2.0471

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89479476
  -Hartree energ DENC   =    -33038.37413409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39295976
  PAW double counting   =     16386.32187430   -16389.72676407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44261012
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549394 eV

  energy without entropy =     -215.53549394  energy(sigma->0) =     -215.53549394


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7755: real time    0.7774
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    2.9589: real time    2.9661
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.8351: real time    5.8493

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.3362657E-06  (-0.5809825E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708077 magnetization 

 Broyden mixing:
  rms(total) = 0.16716E-03    rms(broyden)= 0.16605E-03
  rms(prec ) = 0.18436E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2530
  2.2150  1.0012  0.5430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89479476
  -Hartree energ DENC   =    -33038.38126053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39308976
  PAW double counting   =     16386.40772419   -16389.81241137
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43581661
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549428 eV

  energy without entropy =     -215.53549428  energy(sigma->0) =     -215.53549428


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    105(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7779
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    2.3792: real time    2.3850
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3811: real time    4.3918

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.2932939E-07  (-0.1006273E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708077 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89479476
  -Hartree energ DENC   =    -33038.38006350
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39308456
  PAW double counting   =     16386.42188466   -16389.82671538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43686487
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549425 eV

  energy without entropy =     -215.53549425  energy(sigma->0) =     -215.53549425


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2717       3 -85.2753       4 -62.1597       5 -62.1578
       6 -62.2168       7 -62.2187       8 -62.1560       9 -62.1527      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9720      17 -82.9707      18 -82.9362      19 -82.9364      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4734      2.00000
      3     -48.4710      2.00000
      4     -48.3142      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0601      2.00000
      9     -48.0508      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7445      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7308      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8223      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7448      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6502      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3571      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3183      2.00000
     60     -11.2417      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2169      2.00000
     76      -7.2073      2.00000
     77      -7.0218      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8109      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9618      0.00000
     91      -1.9571      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7963      0.00000
     95      -1.7358      0.00000
     96      -1.7287      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5713      0.00000
    100      -1.4661      0.00000
    101      -1.3160      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8496: real time    0.8517
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5771: real time    3.5858
    STRESS:  cpu time   11.1660: real time   11.1932
    FORCOR:  cpu time    0.9037: real time    0.9059
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.44359  7906.19750  6710.24250    48.21281   -19.51575   404.73967
  Hartree 11250.60352 11643.50378 10144.27401    73.32987   -57.68620   725.31667
  E(xc)    -741.38421  -743.56674  -741.59454    -0.17230     0.22502    -2.04130
  Local  -21224.45305-21724.32538-18970.10432  -126.68863    83.92185 -1190.94585
  n-local  -353.30481  -347.00893  -352.76817     0.53031    -0.60312     6.07199
  augment   305.53771   311.35399   306.13209     0.45414    -0.61084     5.34915
  Kinetic  2880.92654  2936.26892  2886.20671     4.34045    -5.73157    51.55592
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79202    -0.73818    -0.77303     0.00665    -0.00061     0.04624
  in kB      -0.14738    -0.13736    -0.14385     0.00124    -0.00011     0.00861
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.167E-03 -.706E-03 0.499E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.187E-03 -.597E-04 0.121E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.450E-04 -.507E-04 -.401E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.562E-04 -.126E-03 0.429E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.114E-03 -.142E-03 0.163E-04
   0.994E+01 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.699E+01   0.371E+01 -.152E+02 0.514E+01   -.263E-03 -.534E-03 0.145E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.132E-04 -.167E-03 -.234E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.176E-04 -.473E-05 0.525E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.754E-04 0.273E-04 -.306E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.487E-04 0.144E-04 0.317E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.923E-05 -.478E-04 0.897E-05
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.481E-04 -.487E-04 0.894E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.129E-03 -.351E-04 -.639E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.506E-04 -.111E-03 -.496E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.253E-04 -.842E-04 -.601E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.657E-04 -.175E-03 0.312E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.126E-03 -.124E-03 -.268E-04
   -.717E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.139E+02 0.557E+02 -.192E+02   -.168E-02 0.445E-03 0.511E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.905E-04 -.128E-03 0.440E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.905E-05 0.704E-05 0.589E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.218E-04 0.775E-04 -.333E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.178E-04 0.483E-04 -.437E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.271E-04 0.616E-04 0.200E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.306E-05 -.936E-04 0.528E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.924E-04 -.164E-04 0.197E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.537E-06 -.190E-04 0.287E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.458E-04 -.252E-03 -.981E-04
 -----------------------------------------------------------------------------------------------
   0.177E+00 -.143E+01 0.293E+00   0.455E-12 -.171E-12 -.398E-12   -.176E+00 0.143E+01 -.294E+00   -.869E-03 -.225E-02 0.346E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001330     -0.001073     -0.011816
      9.43321     11.41925      9.27415         0.002022     -0.004743     -0.009648
     11.17089     10.08594     11.20853         0.001772     -0.001074     -0.005596
     10.78527      8.42036      8.15802        -0.003490     -0.004637      0.000507
      8.01872      8.65475     10.88428        -0.000887     -0.005196     -0.003410
      9.86849      6.77369     10.15149        -0.008498      0.011930     -0.001974
      8.07026      8.11469      8.19945         0.000448     -0.001648      0.003793
     10.86514     11.27777      7.96453         0.000585      0.003888      0.003234
      8.00020     11.50185     10.58801         0.002244      0.003213     -0.000603
      8.16183     11.64147      7.87079         0.002964     -0.002407      0.004738
      9.95015     13.20856      9.68152        -0.006415     -0.000552     -0.004411
     12.55294      9.92499      9.84746        -0.000670     -0.000148      0.005026
      9.73974     10.27033     12.51300         0.006331      0.002650      0.006151
     12.06613     11.59334     11.95741        -0.000447     -0.002249     -0.000024
     11.92096      8.63025     12.18368         0.001506      0.001486      0.003143
     11.54747      8.22380      7.30798         0.001027     -0.001611     -0.000797
      7.14898      8.59676     11.64736        -0.001338     -0.006826      0.002806
     10.13486      5.70649     10.51851         0.003218     -0.014062     -0.002293
      7.27000      7.83882      7.40687        -0.006710      0.002296     -0.004673
     11.65402     11.33235      7.11781         0.001766      0.003851      0.000134
      7.09587     11.68680     11.28807         0.000813      0.002276      0.003306
      7.39607     11.81042      7.01634         0.001414      0.004912      0.000562
     10.24505     14.30657      9.91004        -0.002545      0.003093     -0.002769
     13.48117      9.83841      9.15970         0.002943     -0.002393      0.003107
      9.00598     10.38922     13.40169        -0.001138      0.003908      0.005180
     12.63335     12.48466     12.43570        -0.001124      0.002253      0.000217
     12.38988      7.76207     12.79289         0.005539      0.002862      0.006112
 -----------------------------------------------------------------------------------
    total drift:                                0.000068     -0.000025      0.000037


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549425 eV

  energy  without entropy=     -215.53549425  energy(sigma->0) =     -215.53549425
 
 d Force = 0.3371927E-06[-0.322E-05, 0.389E-05]  d Energy = 0.4510948E-06-0.114E-06
 d Force =-0.8578188E-01[-0.857E-01,-0.859E-01]  d Ewald  =-0.8578191E-01 0.315E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2466: real time    1.2497


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  52/ 81
  Displacement:        2/  2
  Total:             104/162
    WAVPRE:  cpu time    0.3359: real time    0.3389
    FEWALD:  cpu time    0.0016: real time    0.0016
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   47.9745: real time   48.0966


--------------------------------------- Iteration    106(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7784: real time    0.7819
    SETDIJ:  cpu time    0.4675: real time    0.4687
     EDDAV:  cpu time    3.6990: real time    3.7080
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8168: real time    5.8325

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1419142E-04  (-0.2734464E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710548 magnetization 

 Broyden mixing:
  rms(total) = 0.91369E-03    rms(broyden)= 0.91267E-03
  rms(prec ) = 0.93568E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19133050
  -Hartree energ DENC   =    -33038.64022079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39462391
  PAW double counting   =     16386.43244727   -16389.83732390
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47472258
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548009 eV

  energy without entropy =     -215.53548009  energy(sigma->0) =     -215.53548009


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7715: real time    0.7737
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    3.5168: real time    3.5253
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.3861: real time    6.4020

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.2458917E-05  (-0.3517170E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710037 magnetization 

 Broyden mixing:
  rms(total) = 0.56679E-03    rms(broyden)= 0.56636E-03
  rms(prec ) = 0.58667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3915
  1.3915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19133050
  -Hartree energ DENC   =    -33038.65666880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39512540
  PAW double counting   =     16386.65596791   -16390.06065114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45897193
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548255 eV

  energy without entropy =     -215.53548255  energy(sigma->0) =     -215.53548255


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7684: real time    0.7703
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7409: real time    0.7427
  RMM-DIIS:  cpu time    3.3175: real time    3.3256
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1848: real time    6.1999

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.2260567E-06  (-0.1747851E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710765 magnetization 

 Broyden mixing:
  rms(total) = 0.25202E-03    rms(broyden)= 0.25127E-03
  rms(prec ) = 0.26755E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4398
  0.8464  2.0331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19133050
  -Hartree energ DENC   =    -33038.66625100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39555847
  PAW double counting   =     16386.83900924   -16390.24419959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44931545
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548232 eV

  energy without entropy =     -215.53548232  energy(sigma->0) =     -215.53548232


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    106(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7678
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7393: real time    0.7412
  RMM-DIIS:  cpu time    2.7621: real time    2.7689
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.7535: real time    4.7652

 eigenvalue-minimisations  :   148
 total energy-change (2. order) :-0.2089291E-07  (-0.3859680E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710765 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19133050
  -Hartree energ DENC   =    -33038.67848730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39572322
  PAW double counting   =     16386.96280469   -16390.36766651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43757246
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548234 eV

  energy without entropy =     -215.53548234  energy(sigma->0) =     -215.53548234


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2781       2 -85.2716       3 -85.2750       4 -62.1594       5 -62.1576
       6 -62.2170       7 -62.2186       8 -62.1559       9 -62.1526      10 -62.2115
      11 -62.2142      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2174
      16 -82.9718      17 -82.9706      18 -82.9388      19 -82.9364      20 -82.9661
      21 -82.9669      22 -82.9300      23 -82.9320      24 -82.9728      25 -82.9670
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0209     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4884      2.00000
      2     -48.4730      2.00000
      3     -48.4708      2.00000
      4     -48.3137      2.00000
      5     -48.3110      2.00000
      6     -48.2549      2.00000
      7     -48.1890      2.00000
      8     -48.0597      2.00000
      9     -48.0506      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7641      2.00000
     15     -28.7611      2.00000
     16     -28.7480      2.00000
     17     -28.7398      2.00000
     18     -28.7358      2.00000
     19     -28.7326      2.00000
     20     -28.7279      2.00000
     21     -28.7256      2.00000
     22     -15.3665      2.00000
     23     -14.8574      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2635      2.00000
     28     -14.2603      2.00000
     29     -14.2083      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8723      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4456      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1524      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9676      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8228      2.00000
     45     -11.8197      2.00000
     46     -11.7693      2.00000
     47     -11.7675      2.00000
     48     -11.7594      2.00000
     49     -11.7452      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6763      2.00000
     53     -11.6506      2.00000
     54     -11.5895      2.00000
     55     -11.5789      2.00000
     56     -11.3579      2.00000
     57     -11.3538      2.00000
     58     -11.3358      2.00000
     59     -11.3190      2.00000
     60     -11.2423      2.00000
     61     -11.0919      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0368      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9766      2.00000
     69      -9.9668      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9807      2.00000
     73      -7.9700      2.00000
     74      -7.4807      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0215      2.00000
     78      -7.0187      2.00000
     79      -6.1553      2.00000
     80      -6.1451      2.00000
     81      -6.1163      2.00000
     82      -3.3998      0.00000
     83      -2.8166      0.00000
     84      -2.8106      0.00000
     85      -2.5876      0.00000
     86      -2.2437      0.00000
     87      -2.2086      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9616      0.00000
     91      -1.9564      0.00000
     92      -1.8703      0.00000
     93      -1.8595      0.00000
     94      -1.7959      0.00000
     95      -1.7352      0.00000
     96      -1.7285      0.00000
     97      -1.6566      0.00000
     98      -1.6541      0.00000
     99      -1.5708      0.00000
    100      -1.4655      0.00000
    101      -1.3159      0.00000
    102      -1.1884      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.548   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.556   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.531   0.000   5.143
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.462  18.324 130.931
 
    CHARGE:  cpu time    0.8481: real time    0.8502
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5790: real time    3.5877
    STRESS:  cpu time   11.1748: real time   11.2020
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3172: real time    0.3179
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.63048  7906.17280  6710.37684    47.92779   -19.55949   404.85438
  Hartree 11250.78750 11643.43833 10144.43463    73.16089   -57.68435   725.37922
  E(xc)    -741.38677  -743.56975  -741.59728    -0.17277     0.22496    -2.04110
  Local  -21224.82450-21724.21798-18970.40338  -126.25669    83.95032 -1191.11386
  n-local  -353.30917  -347.01520  -352.77183     0.53415    -0.60099     6.07074
  augment   305.53634   311.35236   306.13086     0.45484    -0.61054     5.34890
  Kinetic  2880.93434  2936.29762  2886.21924     4.34938    -5.73289    51.55125
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79309    -0.70313    -0.77222    -0.00242    -0.01299     0.04953
  in kB      -0.14758    -0.13084    -0.14370    -0.00045    -0.00242     0.00922
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.138E-02 -.122E-02 0.141E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.122E-03 -.344E-02 0.450E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.557E-01 -.177E+01   -.190E-02 -.256E-02 -.174E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.136E-02 -.331E-03 0.168E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.163E-02 -.568E-03 -.129E-02
   0.101E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.692E+01   0.372E+01 -.152E+02 0.514E+01   -.235E-04 0.103E-02 -.319E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.156E-02 0.106E-03 0.159E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.519E-04 -.368E-03 0.881E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.634E-04 -.391E-03 -.219E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.787E-04 -.213E-03 -.656E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.147E-04 0.163E-03 0.529E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.541E-03 -.409E-03 0.208E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.184E-03 -.472E-03 -.466E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.105E-03 -.342E-03 -.716E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.440E-03 -.267E-03 -.457E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.509E-03 -.505E-03 0.762E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.691E-03 -.604E-03 -.426E-03
   -.719E+02 0.623E+03 -.129E+03   0.859E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.178E-03 0.120E-02 -.672E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.532E-03 -.268E-03 0.563E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.260E-04 -.128E-03 -.728E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.864E-04 -.129E-03 0.232E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.970E-04 -.557E-04 -.102E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.294E-04 0.372E-03 0.493E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.130E-03 -.371E-03 0.109E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.788E-04 -.355E-03 -.751E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.127E-03 0.396E-04 0.125E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.374E-03 -.587E-03 -.352E-03
 -----------------------------------------------------------------------------------------------
   0.206E+00 -.144E+01 0.305E+00   0.512E-12 -.171E-12 -.398E-12   -.206E+00 0.145E+01 -.306E+00   0.572E-03 -.107E-01 0.884E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002752      0.000404     -0.012809
      9.43321     11.41925      9.27415         0.002009     -0.004573     -0.009750
     11.17089     10.08594     11.20853         0.002024     -0.001266     -0.005300
     10.78527      8.42036      8.15802        -0.003859     -0.004713      0.001154
      8.01872      8.65475     10.88428        -0.000497     -0.005161     -0.003618
      9.86849      6.77369     10.15149        -0.014321      0.043335     -0.012294
      8.07026      8.11469      8.19945         0.000833     -0.001745      0.004123
     10.86514     11.27777      7.96453         0.000450      0.003802      0.003334
      8.00020     11.50185     10.58801         0.002347      0.003105     -0.000717
      8.16183     11.64147      7.87079         0.003035     -0.002604      0.004842
      9.95015     13.20856      9.68152        -0.006429     -0.000631     -0.004362
     12.55294      9.92499      9.84746        -0.000896     -0.000219      0.005071
      9.73974     10.27033     12.51300         0.006373      0.002554      0.005947
     12.06613     11.59334     11.95741        -0.000545     -0.002206     -0.000121
     11.92096      8.63025     12.18368         0.001289      0.001714      0.002901
     11.54747      8.22380      7.30798         0.001214     -0.001650     -0.001065
      7.14898      8.59676     11.64736        -0.001511     -0.006839      0.002927
     10.13536      5.70699     10.51851         0.010355     -0.046390      0.008520
      7.27000      7.83882      7.40687        -0.006833      0.002334     -0.004781
     11.65402     11.33235      7.11781         0.001803      0.003838      0.000083
      7.09587     11.68680     11.28807         0.000740      0.002285      0.003356
      7.39607     11.81042      7.01634         0.001326      0.004966      0.000475
     10.24505     14.30657      9.91004        -0.002529      0.003168     -0.002757
     13.48117      9.83841      9.15970         0.003027     -0.002401      0.003047
      9.00598     10.38922     13.40169        -0.001213      0.003925      0.005279
     12.63335     12.48466     12.43570        -0.001064      0.002296      0.000288
     12.38988      7.76207     12.79289         0.005624      0.002672      0.006229
 -----------------------------------------------------------------------------------
    total drift:                                0.000451      0.000322      0.000054


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548234 eV

  energy  without entropy=     -215.53548234  energy(sigma->0) =     -215.53548234
 
 d Force =-0.1171958E-04[-0.180E-04,-0.542E-05]  d Energy =-0.1190834E-04 0.189E-06
 d Force =-0.2965357E+00[-0.297E+00,-0.297E+00]  d Ewald  =-0.2965357E+00 0.162E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2367: real time    1.2397


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  53/ 81
  Displacement:        1/  2
  Total:             105/162
    WAVPRE:  cpu time    0.3276: real time    0.3409
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   42.4684: real time   42.5873


--------------------------------------- Iteration    107(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7669: real time    0.7710
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.7093: real time    3.7184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8488: real time    0.8509
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8139: real time    5.8303

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5854963E-06  (-0.5614502E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704596 magnetization 

 Broyden mixing:
  rms(total) = 0.19421E-02    rms(broyden)= 0.19410E-02
  rms(prec ) = 0.19877E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51266511
  -Hartree energ DENC   =    -33038.09412986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39156195
  PAW double counting   =     16386.98691123   -16390.39204316
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.33883252
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548173 eV

  energy without entropy =     -215.53548173  energy(sigma->0) =     -215.53548173


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7729: real time    0.7750
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7412: real time    0.7430
  RMM-DIIS:  cpu time    3.5644: real time    3.5731
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8507
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4349: real time    6.4507

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.5214810E-05  (-0.9753196E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705872 magnetization 

 Broyden mixing:
  rms(total) = 0.11291E-02    rms(broyden)= 0.11287E-02
  rms(prec ) = 0.11701E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3737
  1.3737

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51266511
  -Hartree energ DENC   =    -33038.04909935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38999276
  PAW double counting   =     16386.40996710   -16389.81568188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38171621
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548695 eV

  energy without entropy =     -215.53548695  energy(sigma->0) =     -215.53548695


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7829: real time    0.7848
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    3.5753: real time    3.5840
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4547: real time    6.4705

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.1172026E-05  (-0.6258210E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704027 magnetization 

 Broyden mixing:
  rms(total) = 0.53255E-03    rms(broyden)= 0.53214E-03
  rms(prec ) = 0.57036E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3754
  0.7819  1.9689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51266511
  -Hartree energ DENC   =    -33038.02679626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38897987
  PAW double counting   =     16385.94153621   -16389.34606015
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40419607
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548578 eV

  energy without entropy =     -215.53548578  energy(sigma->0) =     -215.53548578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7742: real time    0.7761
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7413: real time    0.7431
  RMM-DIIS:  cpu time    3.3075: real time    3.3156
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8508
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1799: real time    6.1950

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.5297952E-06  (-0.1716980E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706354 magnetization 

 Broyden mixing:
  rms(total) = 0.31564E-03    rms(broyden)= 0.31504E-03
  rms(prec ) = 0.34766E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2450
  2.2258  0.9732  0.5358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51266511
  -Hartree energ DENC   =    -33038.00099725
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38854553
  PAW double counting   =     16385.64463691   -16389.04976814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42895292
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548525 eV

  energy without entropy =     -215.53548525  energy(sigma->0) =     -215.53548525


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7708
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    2.6663: real time    2.6728
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8482: real time    0.8503
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.5348: real time    5.5483

 eigenvalue-minimisations  :   136
 total energy-change (2. order) : 0.2152228E-06  (-0.2459939E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705562 magnetization 

 Broyden mixing:
  rms(total) = 0.11351E-03    rms(broyden)= 0.11189E-03
  rms(prec ) = 0.12441E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2802
  2.4024  1.1034  1.1034  0.5116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51266511
  -Hartree energ DENC   =    -33038.00185313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38852477
  PAW double counting   =     16385.55649099   -16388.96114863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42854965
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548503 eV

  energy without entropy =     -215.53548503  energy(sigma->0) =     -215.53548503


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7670
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    2.3055: real time    2.3111
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8501
    MIXING:  cpu time    0.0225: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    5.1689: real time    5.1815

 eigenvalue-minimisations  :   117
 total energy-change (2. order) : 0.1113731E-06  (-0.5769296E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705275 magnetization 

 Broyden mixing:
  rms(total) = 0.70514E-04    rms(broyden)= 0.67878E-04
  rms(prec ) = 0.77273E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2004
  2.4253  1.3347  1.0908  0.6491  0.5019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51266511
  -Hartree energ DENC   =    -33038.00192130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38858254
  PAW double counting   =     16385.50484559   -16388.90927640
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42876597
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548492 eV

  energy without entropy =     -215.53548492  energy(sigma->0) =     -215.53548492


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    107(   7)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7662
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7381: real time    0.7399
  RMM-DIIS:  cpu time    2.2224: real time    2.2278
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2126: real time    4.2229

 eigenvalue-minimisations  :   104
 total energy-change (2. order) : 0.3224704E-07  (-0.1918801E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705275 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51266511
  -Hartree energ DENC   =    -33038.00012965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38861643
  PAW double counting   =     16385.49368632   -16388.89819823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43051037
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548489 eV

  energy without entropy =     -215.53548489  energy(sigma->0) =     -215.53548489


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2795       2 -85.2720       3 -85.2756       4 -62.1601       5 -62.1583
       6 -62.2165       7 -62.2193       8 -62.1563       9 -62.1530      10 -62.2119
      11 -62.2146      12 -62.1574      13 -62.1579      14 -62.2094      15 -62.2176
      16 -82.9724      17 -82.9712      18 -82.9320      19 -82.9369      20 -82.9665
      21 -82.9673      22 -82.9304      23 -82.9324      24 -82.9732      25 -82.9674
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0221     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4739      2.00000
      3     -48.4713      2.00000
      4     -48.3147      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0606      2.00000
      9     -48.0512      2.00000
     10     -28.8825      2.00000
     11     -28.8771      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7645      2.00000
     15     -28.7615      2.00000
     16     -28.7419      2.00000
     17     -28.7387      2.00000
     18     -28.7360      2.00000
     19     -28.7283      2.00000
     20     -28.7260      2.00000
     21     -28.7248      2.00000
     22     -15.3671      2.00000
     23     -14.8579      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2607      2.00000
     29     -14.2088      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4459      2.00000
     36     -12.2828      2.00000
     37     -12.2810      2.00000
     38     -12.1521      2.00000
     39     -12.1494      2.00000
     40     -12.1463      2.00000
     41     -11.9670      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8216      2.00000
     45     -11.8198      2.00000
     46     -11.7690      2.00000
     47     -11.7664      2.00000
     48     -11.7589      2.00000
     49     -11.7441      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6756      2.00000
     53     -11.6496      2.00000
     54     -11.5888      2.00000
     55     -11.5787      2.00000
     56     -11.3559      2.00000
     57     -11.3539      2.00000
     58     -11.3353      2.00000
     59     -11.3170      2.00000
     60     -11.2407      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0361      2.00000
     65     -10.9307      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2173      2.00000
     76      -7.2076      2.00000
     77      -7.0222      2.00000
     78      -7.0191      2.00000
     79      -6.1561      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4007      0.00000
     83      -2.8173      0.00000
     84      -2.8113      0.00000
     85      -2.5882      0.00000
     86      -2.2449      0.00000
     87      -2.2091      0.00000
     88      -2.2070      0.00000
     89      -2.0756      0.00000
     90      -1.9623      0.00000
     91      -1.9582      0.00000
     92      -1.8716      0.00000
     93      -1.8603      0.00000
     94      -1.7968      0.00000
     95      -1.7370      0.00000
     96      -1.7290      0.00000
     97      -1.6576      0.00000
     98      -1.6545      0.00000
     99      -1.5721      0.00000
    100      -1.4666      0.00000
    101      -1.3167      0.00000
    102      -1.1897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.759   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.554   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.529   0.000   5.141
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.458  18.324 130.928
 
    CHARGE:  cpu time    0.8514: real time    0.8535
    FORLOC:  cpu time    0.1439: real time    0.1443
    FORNL :  cpu time    3.5781: real time    3.5869
    STRESS:  cpu time   11.1800: real time   11.2072
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3171: real time    0.3178
    MIXING:  cpu time    0.0226: real time    0.0226
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.39579  7906.01062  6710.09504    48.05370   -19.37015   404.75241
  Hartree 11250.44234 11643.47536 10144.07592    73.18544   -57.64191   725.33174
  E(xc)    -741.37934  -743.56223  -741.58994    -0.17257     0.22525    -2.04124
  Local  -21224.23190-21724.15797-18969.75787  -126.37948    83.75674 -1190.97687
  n-local  -353.29995  -346.99480  -352.76136     0.52944    -0.60726     6.07226
  augment   305.53764   311.35496   306.13239     0.45405    -0.61156     5.34906
  Kinetic  2880.90245  2936.23558  2886.18823     4.35109    -5.73043    51.55382
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79427    -0.79979    -0.77889     0.02167     0.02067     0.04118
  in kB      -0.14780    -0.14883    -0.14494     0.00403     0.00385     0.00766
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.690E-04 -.112E-03 0.970E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.120E-03 0.274E-03 -.149E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.165E-03 0.452E-03 0.142E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.270E-04 0.221E-03 -.122E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.101E-03 0.227E-03 0.682E-05
   0.997E+01 0.261E+03 -.122E+02   -.137E+02 -.246E+03 0.711E+01   0.372E+01 -.152E+02 0.513E+01   -.172E-03 0.905E-03 -.247E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.110E-03 0.243E-03 -.131E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.672E-04 0.676E-04 -.101E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.969E-04 0.770E-04 0.503E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.645E-04 0.491E-04 -.744E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.225E-04 0.116E-03 0.134E-04
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.132E-03 0.135E-03 -.774E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.695E-04 0.146E-03 0.115E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.642E-04 0.134E-03 0.523E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.864E-04 0.202E-03 0.818E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.900E-04 0.333E-03 -.239E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.205E-03 0.350E-03 0.563E-04
   -.718E+02 0.623E+03 -.129E+03   0.857E+02 -.678E+03 0.148E+03   -.140E+02 0.556E+02 -.192E+02   -.123E-03 0.445E-03 -.175E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.133E-03 0.303E-03 -.160E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.323E-04 0.286E-04 -.397E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.353E-04 0.277E-04 0.215E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.536E-05 -.190E-04 0.826E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.145E-04 -.131E-04 0.133E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.549E-04 0.179E-03 -.637E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.450E-04 0.161E-03 0.309E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.937E-05 0.220E-04 -.121E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.161E-03 0.453E-03 0.144E-03
 -----------------------------------------------------------------------------------------------
   0.184E+00 -.140E+01 0.275E+00   0.455E-12 0.000E+00 -.284E-12   -.184E+00 0.139E+01 -.274E+00   -.295E-03 0.540E-02 -.758E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.000938     -0.004283     -0.010420
      9.43321     11.41925      9.27415         0.002108     -0.004989     -0.009639
     11.17089     10.08594     11.20853         0.001444     -0.000932     -0.005942
     10.78527      8.42036      8.15802        -0.003073     -0.004613      0.000143
      8.01872      8.65475     10.88428        -0.001537     -0.004888     -0.002830
      9.86849      6.77369     10.15149         0.005680     -0.039066      0.015155
      8.07026      8.11469      8.19945        -0.000127     -0.001350      0.003089
     10.86514     11.27777      7.96453         0.000721      0.004007      0.003063
      8.00020     11.50185     10.58801         0.002081      0.003354     -0.000500
      8.16183     11.64147      7.87079         0.002816     -0.002299      0.004572
      9.95015     13.20856      9.68152        -0.006433     -0.000351     -0.004387
     12.55294      9.92499      9.84746        -0.000378     -0.000144      0.004978
      9.73974     10.27033     12.51300         0.006278      0.002705      0.006428
     12.06613     11.59334     11.95741        -0.000336     -0.002204      0.000088
     11.92096      8.63025     12.18368         0.001747      0.001027      0.003457
     11.54747      8.22380      7.30798         0.000736     -0.001601     -0.000488
      7.14898      8.59676     11.64736        -0.000907     -0.006895      0.002439
     10.13536      5.70599     10.51851        -0.010884      0.039585     -0.020515
      7.27000      7.83882      7.40687        -0.006338      0.002260     -0.004271
     11.65402     11.33235      7.11781         0.001654      0.003822      0.000244
      7.09587     11.68680     11.28807         0.000910      0.002247      0.003222
      7.39607     11.81042      7.01634         0.001482      0.004887      0.000648
     10.24505     14.30657      9.91004        -0.002566      0.002958     -0.002793
     13.48117      9.83841      9.15970         0.002768     -0.002392      0.003188
      9.00598     10.38922     13.40169        -0.001060      0.003886      0.005030
     12.63335     12.48466     12.43570        -0.001223      0.002164      0.000134
     12.38988      7.76207     12.79289         0.005375      0.003106      0.005906
 -----------------------------------------------------------------------------------
    total drift:                                0.000332     -0.000189      0.000139


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548489 eV

  energy  without entropy=     -215.53548489  energy(sigma->0) =     -215.53548489
 
 d Force = 0.3402267E-05[-0.396E-04, 0.464E-04]  d Energy = 0.2547757E-05 0.855E-06
 d Force = 0.6786655E+00[ 0.678E+00, 0.679E+00]  d Ewald  = 0.6786654E+00 0.578E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2375: real time    1.2405


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  53/ 81
  Displacement:        2/  2
  Total:             106/162
    WAVPRE:  cpu time    0.3070: real time    0.4477
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   59.1172: real time   59.4049


--------------------------------------- Iteration    108(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7707
    SETDIJ:  cpu time    0.4680: real time    0.4692
     EDDAV:  cpu time    3.6881: real time    3.6971
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8487: real time    0.8508
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.7929: real time    5.8079

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2065131E-05  (-0.2725249E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707219 magnetization 

 Broyden mixing:
  rms(total) = 0.86507E-03    rms(broyden)= 0.86390E-03
  rms(prec ) = 0.88505E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77792293
  -Hartree energ DENC   =    -33038.23358336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39001897
  PAW double counting   =     16385.49072918   -16388.89516680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46379342
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548699 eV

  energy without entropy =     -215.53548699  energy(sigma->0) =     -215.53548699


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7658: real time    0.7679
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    3.5200: real time    3.5286
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8523: real time    0.8543
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3858: real time    6.4015

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2723929E-05  (-0.3471201E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706958 magnetization 

 Broyden mixing:
  rms(total) = 0.53824E-03    rms(broyden)= 0.53779E-03
  rms(prec ) = 0.55570E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3413
  1.3413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77792293
  -Hartree energ DENC   =    -33038.24549949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39041511
  PAW double counting   =     16385.68444702   -16389.08880632
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45235447
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548971 eV

  energy without entropy =     -215.53548971  energy(sigma->0) =     -215.53548971


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7699
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7307: real time    0.7325
  RMM-DIIS:  cpu time    3.2599: real time    3.2678
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1179: real time    6.1329

 eigenvalue-minimisations  :   173
 total energy-change (2. order) :-0.2329652E-06  (-0.1497762E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707368 magnetization 

 Broyden mixing:
  rms(total) = 0.24367E-03    rms(broyden)= 0.24289E-03
  rms(prec ) = 0.25451E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4691
  0.8999  2.0383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77792293
  -Hartree energ DENC   =    -33038.25343219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39078949
  PAW double counting   =     16385.83693751   -16389.24163904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44445415
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548994 eV

  energy without entropy =     -215.53548994  energy(sigma->0) =     -215.53548994


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7705: real time    0.7724
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7315: real time    0.7333
  RMM-DIIS:  cpu time    2.7620: real time    2.7687
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8521: real time    0.8542
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.6241: real time    5.6378

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.3810674E-06  (-0.3577137E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706513 magnetization 

 Broyden mixing:
  rms(total) = 0.13506E-03    rms(broyden)= 0.13369E-03
  rms(prec ) = 0.14698E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2569
  2.2418  0.9577  0.5712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77792293
  -Hartree energ DENC   =    -33038.26262751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39092948
  PAW double counting   =     16385.94895292   -16389.35341479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43563887
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549032 eV

  energy without entropy =     -215.53549032  energy(sigma->0) =     -215.53549032


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    108(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7727: real time    0.7746
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7326: real time    0.7344
  RMM-DIIS:  cpu time    2.3259: real time    2.3316
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3181: real time    4.3287

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.8589268E-08  (-0.6808305E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706513 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77792293
  -Hartree energ DENC   =    -33038.26094277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39092504
  PAW double counting   =     16385.96917710   -16389.37386031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43709784
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549033 eV

  energy without entropy =     -215.53549033  energy(sigma->0) =     -215.53549033


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2718       3 -85.2754       4 -62.1599       5 -62.1580
       6 -62.2167       7 -62.2192       8 -62.1562       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1578      14 -62.2092      15 -62.2175
      16 -82.9722      17 -82.9709      18 -82.9342      19 -82.9368      20 -82.9664
      21 -82.9672      22 -82.9303      23 -82.9323      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9345
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5938     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4737      2.00000
      3     -48.4711      2.00000
      4     -48.3145      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0510      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7428      2.00000
     17     -28.7393      2.00000
     18     -28.7359      2.00000
     19     -28.7285      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8220      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7445      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6758      2.00000
     53     -11.6500      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3566      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3177      2.00000
     60     -11.2412      2.00000
     61     -11.0917      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0364      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9703      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1167      2.00000
     82      -3.4004      0.00000
     83      -2.8170      0.00000
     84      -2.8110      0.00000
     85      -2.5881      0.00000
     86      -2.2446      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9621      0.00000
     91      -1.9577      0.00000
     92      -1.8713      0.00000
     93      -1.8602      0.00000
     94      -1.7965      0.00000
     95      -1.7364      0.00000
     96      -1.7288      0.00000
     97      -1.6573      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4662      0.00000
    101      -1.3166      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8485: real time    0.8505
    FORLOC:  cpu time    0.1440: real time    0.1443
    FORNL :  cpu time    3.5763: real time    3.5851
    STRESS:  cpu time   11.1648: real time   11.1919
    FORCOR:  cpu time    0.9032: real time    0.9054
    FORHAR:  cpu time    0.3175: real time    0.3182
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50280  7905.92301  6710.34090    48.04177   -19.66315   404.83964
  Hartree 11250.59035 11643.37986 10144.29420    73.19859   -57.81099   725.37775
  E(xc)    -741.38177  -743.56498  -741.59205    -0.17259     0.22478    -2.04109
  Local  -21224.49071-21723.96093-18970.21446  -126.38886    84.19515 -1191.10311
  n-local  -353.30276  -346.99966  -352.76611     0.53079    -0.60328     6.07138
  augment   305.53760   311.35467   306.13195     0.45419    -0.61086     5.34890
  Kinetic  2880.91241  2936.26188  2886.19081     4.34992    -5.72236    51.55039
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79339    -0.76746    -0.77606     0.01379     0.00929     0.04385
  in kB      -0.14764    -0.14281    -0.14441     0.00257     0.00173     0.00816
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.258E-04 -.812E-03 0.758E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.457E-04 -.804E-04 0.385E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.438E-05 -.117E-03 -.125E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.761E-04 -.197E-03 -.201E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.346E-05 -.192E-03 0.730E-04
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.694E+01   0.372E+01 -.152E+02 0.514E+01   0.154E-03 -.572E-03 0.411E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.835E-04 -.257E-03 -.779E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.694E-04 -.817E-05 0.649E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.710E-04 -.875E-05 -.638E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.564E-04 -.383E-04 0.609E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.303E-04 -.106E-03 -.270E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.326E-04 -.704E-04 0.388E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.430E-04 -.638E-04 -.319E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.204E-04 -.669E-04 -.152E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.513E-04 -.140E-03 -.569E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.173E-04 -.235E-03 0.216E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.464E-04 -.202E-03 -.141E-05
   -.718E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.312E-03 0.131E-02 0.545E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.258E-05 -.226E-03 -.756E-07
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.573E-05 0.127E-05 -.281E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.248E-04 0.215E-04 0.170E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.245E-04 -.201E-04 -.286E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.473E-05 0.741E-04 -.343E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.234E-04 -.984E-04 0.101E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.103E-04 -.585E-04 0.363E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.190E-04 -.355E-06 0.197E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.720E-04 -.216E-03 -.900E-04
 -----------------------------------------------------------------------------------------------
   0.192E+00 -.140E+01 0.306E+00   0.227E-12 -.568E-13 -.398E-12   -.191E+00 0.141E+01 -.306E+00   -.127E-03 -.238E-02 0.940E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001589     -0.002911     -0.011939
      9.43321     11.41925      9.27415         0.002017     -0.004896     -0.009639
     11.17089     10.08594     11.20853         0.001627     -0.001105     -0.005750
     10.78527      8.42036      8.15802        -0.003131     -0.004537      0.000365
      8.01872      8.65475     10.88428        -0.001040     -0.005055     -0.003045
      9.86849      6.77369     10.15149        -0.000804     -0.011697      0.007954
      8.07026      8.11469      8.19945        -0.000088     -0.001404      0.003224
     10.86514     11.27777      7.96453         0.000592      0.003951      0.003182
      8.00020     11.50185     10.58801         0.002196      0.003275     -0.000605
      8.16183     11.64147      7.87079         0.002942     -0.002438      0.004720
      9.95015     13.20856      9.68152        -0.006415     -0.000467     -0.004416
     12.55294      9.92499      9.84746        -0.000567     -0.000178      0.005048
      9.73974     10.27033     12.51300         0.006341      0.002637      0.006260
     12.06613     11.59334     11.95741        -0.000427     -0.002209     -0.000003
     11.92096      8.63025     12.18368         0.001625      0.001225      0.003305
     11.54747      8.22380      7.30798         0.000876     -0.001604     -0.000675
      7.14898      8.59676     11.64736        -0.001189     -0.006835      0.002636
     10.13536      5.70649     10.51901        -0.004036      0.011173     -0.011913
      7.27000      7.83882      7.40687        -0.006417      0.002284     -0.004372
     11.65402     11.33235      7.11781         0.001733      0.003822      0.000167
      7.09587     11.68680     11.28807         0.000842      0.002245      0.003282
      7.39607     11.81042      7.01634         0.001400      0.004926      0.000549
     10.24505     14.30657      9.91004        -0.002543      0.003036     -0.002759
     13.48117      9.83841      9.15970         0.002880     -0.002391      0.003114
      9.00598     10.38922     13.40169        -0.001124      0.003905      0.005119
     12.63335     12.48466     12.43570        -0.001143      0.002224      0.000204
     12.38988      7.76207     12.79289         0.005444      0.003023      0.005990
 -----------------------------------------------------------------------------------
    total drift:                                0.000269      0.000185      0.000144


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549033 eV

  energy  without entropy=     -215.53549033  energy(sigma->0) =     -215.53549033
 
 d Force = 0.4582744E-05[-0.370E-06, 0.954E-05]  d Energy = 0.5443930E-05-0.861E-06
 d Force =-0.2652578E+00[-0.265E+00,-0.265E+00]  d Ewald  =-0.2652578E+00 0.163E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2443: real time    1.2473


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  54/ 81
  Displacement:        1/  2
  Total:             107/162
    WAVPRE:  cpu time    0.2925: real time    0.5490
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   47.5268: real time   47.9028


--------------------------------------- Iteration    109(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7774: real time    0.7800
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    3.7082: real time    3.7184
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8467: real time    0.8492
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8205: real time    5.8370

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1623182E-05  (-0.5422474E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709015 magnetization 

 Broyden mixing:
  rms(total) = 0.11458E-02    rms(broyden)= 0.11444E-02
  rms(prec ) = 0.11745E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92589422
  -Hartree energ DENC   =    -33038.37591111
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39233534
  PAW double counting   =     16385.98100325   -16389.38572149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47147767
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549195 eV

  energy without entropy =     -215.53549195  energy(sigma->0) =     -215.53549195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7751: real time    0.7774
    SETDIJ:  cpu time    0.4690: real time    0.4704
    EDDIAG:  cpu time    0.7381: real time    0.7403
  RMM-DIIS:  cpu time    3.5549: real time    3.5647
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8468: real time    0.8493
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4235: real time    6.4418

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4373203E-05  (-0.6101123E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708622 magnetization 

 Broyden mixing:
  rms(total) = 0.70888E-03    rms(broyden)= 0.70851E-03
  rms(prec ) = 0.73285E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3154
  1.3154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92589422
  -Hartree energ DENC   =    -33038.38985677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39280024
  PAW double counting   =     16386.18857120   -16389.59316069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45813003
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549632 eV

  energy without entropy =     -215.53549632  energy(sigma->0) =     -215.53549632


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7738: real time    0.7760
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7370: real time    0.7392
  RMM-DIIS:  cpu time    3.3812: real time    3.3907
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8468: real time    0.8488
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.2475: real time    6.2647

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.1281805E-06  (-0.2455524E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709091 magnetization 

 Broyden mixing:
  rms(total) = 0.33512E-03    rms(broyden)= 0.33454E-03
  rms(prec ) = 0.35306E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4144
  0.8427  1.9861

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92589422
  -Hartree energ DENC   =    -33038.39873015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39322822
  PAW double counting   =     16386.34513036   -16389.75005974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44934462
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549619 eV

  energy without entropy =     -215.53549619  energy(sigma->0) =     -215.53549619


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7679: real time    0.7702
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7370: real time    0.7388
  RMM-DIIS:  cpu time    3.1573: real time    3.1663
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8469: real time    0.8490
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    6.0181: real time    6.0347

 eigenvalue-minimisations  :   165
 total energy-change (2. order) :-0.2151246E-06  (-0.7314934E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708209 magnetization 

 Broyden mixing:
  rms(total) = 0.19272E-03    rms(broyden)= 0.19176E-03
  rms(prec ) = 0.21288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2362
  2.2031  0.9719  0.5336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92589422
  -Hartree energ DENC   =    -33038.40915540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39339822
  PAW double counting   =     16386.46176095   -16389.86641293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43936698
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549641 eV

  energy without entropy =     -215.53549641  energy(sigma->0) =     -215.53549641


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    109(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7677: real time    0.7700
    SETDIJ:  cpu time    0.4690: real time    0.4705
    EDDIAG:  cpu time    0.7377: real time    0.7395
  RMM-DIIS:  cpu time    2.3836: real time    2.3906
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3767: real time    4.3893

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.4171307E-07  (-0.1208301E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708209 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92589422
  -Hartree energ DENC   =    -33038.40835349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39339709
  PAW double counting   =     16386.48799821   -16389.89283644
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43998147
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549636 eV

  energy without entropy =     -215.53549636  energy(sigma->0) =     -215.53549636


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2717       3 -85.2753       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2187       8 -62.1560       9 -62.1527      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9719      17 -82.9708      18 -82.9365      19 -82.9364      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5941     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4734      2.00000
      3     -48.4710      2.00000
      4     -48.3142      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0601      2.00000
      9     -48.0508      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7448      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7311      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8224      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7672      2.00000
     48     -11.7593      2.00000
     49     -11.7449      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6503      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3572      2.00000
     57     -11.3539      2.00000
     58     -11.3356      2.00000
     59     -11.3184      2.00000
     60     -11.2418      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2169      2.00000
     76      -7.2073      2.00000
     77      -7.0218      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8109      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9618      0.00000
     91      -1.9571      0.00000
     92      -1.8706      0.00000
     93      -1.8597      0.00000
     94      -1.7963      0.00000
     95      -1.7357      0.00000
     96      -1.7287      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5713      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1889      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.164   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.164   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.965   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8476: real time    0.8501
    FORLOC:  cpu time    0.1449: real time    0.1453
    FORNL :  cpu time    3.5734: real time    3.5831
    STRESS:  cpu time   11.1551: real time   11.1864
    FORCOR:  cpu time    0.9023: real time    0.9049
    FORHAR:  cpu time    0.3182: real time    0.3190
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.52341  7906.26032  6710.13095    47.93979   -19.26628   404.76707
  Hartree 11250.64819 11643.54067 10144.22465    73.15007   -57.51283   725.33361
  E(xc)    -741.38433  -743.56700  -741.59516    -0.17275     0.22543    -2.04125
  Local  -21224.57157-21724.41953-18969.95235  -126.24986    83.50925 -1190.98843
  n-local  -353.30641  -347.01029  -352.76712     0.53279    -0.60497     6.07173
  augment   305.53744   311.35384   306.13235     0.45466    -0.61128     5.34911
  Kinetic  2880.92293  2936.27014  2886.21518     4.35038    -5.74120    51.55483
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79165    -0.73314    -0.77282     0.00509    -0.00190     0.04665
  in kB      -0.14731    -0.13642    -0.14381     0.00095    -0.00035     0.00868
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.151E-03 -.127E-02 0.324E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.163E-03 -.202E-03 0.235E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.758E-04 -.251E-03 0.141E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.144E-04 -.264E-03 0.155E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.817E-04 -.258E-03 0.700E-04
   0.101E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.709E+01   0.372E+01 -.152E+02 0.513E+01   0.143E-03 -.803E-03 -.160E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.792E-07 -.293E-03 0.548E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.431E-04 0.441E-05 0.887E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.902E-04 -.295E-04 -.336E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.609E-04 -.498E-05 0.726E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.220E-05 -.906E-04 0.131E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.101E-03 -.864E-04 0.146E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.121E-03 -.122E-03 -.723E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.700E-04 -.159E-03 -.502E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.953E-04 -.187E-03 -.614E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.665E-05 -.287E-03 0.151E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.825E-04 -.338E-03 0.898E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.658E-04 0.379E-03 -.169E-02
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.853E-04 -.263E-03 0.144E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.231E-04 0.412E-04 -.687E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.124E-04 0.116E-04 0.217E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.567E-04 0.581E-04 -.611E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.299E-04 0.111E-03 0.260E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.242E-04 -.116E-03 0.860E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.634E-04 -.145E-03 0.297E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.242E-04 -.147E-04 0.267E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.176E-03 -.452E-03 -.935E-04
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.143E+01 0.274E+00   0.341E-12 0.000E+00 -.398E-12   -.199E+00 0.144E+01 -.274E+00   0.603E-03 -.503E-02 -.478E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002088     -0.000715     -0.011291
      9.43321     11.41925      9.27415         0.002101     -0.004727     -0.009749
     11.17089     10.08594     11.20853         0.001787     -0.001089     -0.005558
     10.78527      8.42036      8.15802        -0.003690     -0.004824      0.000813
      8.01872      8.65475     10.88428        -0.001119     -0.005018     -0.003285
      9.86849      6.77369     10.15149        -0.007735      0.015567     -0.004929
      8.07026      8.11469      8.19945         0.000585     -0.001689      0.003771
     10.86514     11.27777      7.96453         0.000578      0.003874      0.003247
      8.00020     11.50185     10.58801         0.002271      0.003197     -0.000617
      8.16183     11.64147      7.87079         0.002978     -0.002431      0.004763
      9.95015     13.20856      9.68152        -0.006466     -0.000569     -0.004357
     12.55294      9.92499      9.84746        -0.000688     -0.000161      0.005027
      9.73974     10.27033     12.51300         0.006343      0.002641      0.006122
     12.06613     11.59334     11.95741        -0.000460     -0.002253     -0.000032
     11.92096      8.63025     12.18368         0.001490      0.001497      0.003137
     11.54747      8.22380      7.30798         0.001129     -0.001594     -0.000919
      7.14898      8.59676     11.64736        -0.001250     -0.006845      0.002764
     10.13536      5.70649     10.51801         0.003360     -0.017956     -0.000163
      7.27000      7.83882      7.40687        -0.006753      0.002308     -0.004683
     11.65402     11.33235      7.11781         0.001760      0.003838      0.000140
      7.09587     11.68680     11.28807         0.000787      0.002291      0.003328
      7.39607     11.81042      7.01634         0.001401      0.004918      0.000562
     10.24505     14.30657      9.91004        -0.002531      0.003100     -0.002773
     13.48117      9.83841      9.15970         0.002938     -0.002396      0.003111
      9.00598     10.38922     13.40169        -0.001157      0.003916      0.005212
     12.63335     12.48466     12.43570        -0.001120      0.002261      0.000236
     12.38988      7.76207     12.79289         0.005548      0.002859      0.006123
 -----------------------------------------------------------------------------------
    total drift:                                0.000198      0.000060     -0.000184


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549636 eV

  energy  without entropy=     -215.53549636  energy(sigma->0) =     -215.53549636
 
 d Force = 0.6037731E-05[ 0.163E-06, 0.119E-04]  d Energy = 0.6033028E-05 0.470E-08
 d Force =-0.1479712E+00[-0.148E+00,-0.148E+00]  d Ewald  =-0.1479713E+00 0.400E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2383: real time    1.2420


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  54/ 81
  Displacement:        2/  2
  Total:             108/162
    WAVPRE:  cpu time    0.3381: real time    0.3406
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   48.2015: real time   48.3395


--------------------------------------- Iteration    110(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7712: real time    0.7757
    SETDIJ:  cpu time    0.4680: real time    0.4691
     EDDAV:  cpu time    3.7020: real time    3.7125
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8541
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8130: real time    5.8317

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1400346E-04  (-0.2720168E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709739 magnetization 

 Broyden mixing:
  rms(total) = 0.97433E-03    rms(broyden)= 0.97318E-03
  rms(prec ) = 0.99613E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08508152
  -Hartree energ DENC   =    -33038.54818103
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39423044
  PAW double counting   =     16386.50119749   -16389.90609589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46010046
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548240 eV

  energy without entropy =     -215.53548240  energy(sigma->0) =     -215.53548240


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7678: real time    0.7705
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7364: real time    0.7387
  RMM-DIIS:  cpu time    3.5365: real time    3.5467
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.3993: real time    6.4176

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.3039608E-05  (-0.4298577E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709462 magnetization 

 Broyden mixing:
  rms(total) = 0.59460E-03    rms(broyden)= 0.59418E-03
  rms(prec ) = 0.61489E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2962
  1.2962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08508152
  -Hartree energ DENC   =    -33038.55859302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39452990
  PAW double counting   =     16386.63105274   -16390.03579529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45014681
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548544 eV

  energy without entropy =     -215.53548544  energy(sigma->0) =     -215.53548544


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7675: real time    0.7697
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7376: real time    0.7394
  RMM-DIIS:  cpu time    3.1912: real time    3.2005
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8511: real time    0.8531
    MIXING:  cpu time    0.0219: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    6.0560: real time    6.0733

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.1503686E-06  (-0.1335195E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709900 magnetization 

 Broyden mixing:
  rms(total) = 0.27337E-03    rms(broyden)= 0.27268E-03
  rms(prec ) = 0.28439E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5550
  0.9709  2.1391

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08508152
  -Hartree energ DENC   =    -33038.56327287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39470973
  PAW double counting   =     16386.72444424   -16390.12947163
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44536180
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548529 eV

  energy without entropy =     -215.53548529  energy(sigma->0) =     -215.53548529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7670
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7370: real time    0.7388
  RMM-DIIS:  cpu time    2.8146: real time    2.8223
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8511: real time    0.8536
    MIXING:  cpu time    0.0220: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    5.6771: real time    5.6926

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.1890403E-06  (-0.3791962E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709139 magnetization 

 Broyden mixing:
  rms(total) = 0.11560E-03    rms(broyden)= 0.11400E-03
  rms(prec ) = 0.12600E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2941
  2.2699  0.9751  0.6373

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08508152
  -Hartree energ DENC   =    -33038.57199012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39482687
  PAW double counting   =     16386.80522753   -16390.21006373
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43695307
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548548 eV

  energy without entropy =     -215.53548548  energy(sigma->0) =     -215.53548548


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    110(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7681
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7379: real time    0.7401
  RMM-DIIS:  cpu time    2.3012: real time    2.3076
    ORTHCH:  cpu time    0.0186: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2918: real time    4.3041

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.4191315E-07  (-0.5273305E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709139 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08508152
  -Hartree energ DENC   =    -33038.57017110
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39482156
  PAW double counting   =     16386.81128331   -16390.21635335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43853290
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548544 eV

  energy without entropy =     -215.53548544  energy(sigma->0) =     -215.53548544


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2716       3 -85.2751       4 -62.1594       5 -62.1577
       6 -62.2167       7 -62.2190       8 -62.1559       9 -62.1526      10 -62.2116
      11 -62.2142      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2173
      16 -82.9718      17 -82.9707      18 -82.9352      19 -82.9391      20 -82.9662
      21 -82.9669      22 -82.9302      23 -82.9321      24 -82.9729      25 -82.9670
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0212     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4708      2.00000
      4     -48.3140      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7725      2.00000
     13     -28.7691      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7457      2.00000
     17     -28.7422      2.00000
     18     -28.7359      2.00000
     19     -28.7298      2.00000
     20     -28.7286      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1524      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9397      2.00000
     43     -11.9339      2.00000
     44     -11.8229      2.00000
     45     -11.8197      2.00000
     46     -11.7693      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7450      2.00000
     50     -11.7102      2.00000
     51     -11.6780      2.00000
     52     -11.6760      2.00000
     53     -11.6504      2.00000
     54     -11.5891      2.00000
     55     -11.5794      2.00000
     56     -11.3576      2.00000
     57     -11.3539      2.00000
     58     -11.3366      2.00000
     59     -11.3180      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0377      2.00000
     64     -11.0364      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2439      0.00000
     87      -2.2087      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9615      0.00000
     91      -1.9568      0.00000
     92      -1.8705      0.00000
     93      -1.8595      0.00000
     94      -1.7960      0.00000
     95      -1.7355      0.00000
     96      -1.7285      0.00000
     97      -1.6567      0.00000
     98      -1.6541      0.00000
     99      -1.5710      0.00000
    100      -1.4658      0.00000
    101      -1.3159      0.00000
    102      -1.1887      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.164   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.224
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.164   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.965   1.556   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.531   0.000   5.143
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8502: real time    0.8522
    FORLOC:  cpu time    0.1451: real time    0.1458
    FORNL :  cpu time    3.5750: real time    3.5848
    STRESS:  cpu time   11.1546: real time   11.1854
    FORCOR:  cpu time    0.9029: real time    0.9054
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.37970  7906.19338  6710.50079    47.98384   -19.37340   404.84506
  Hartree 11250.53170 11643.60342 10144.44638    73.13831   -57.62234   725.32964
  E(xc)    -741.38610  -743.56871  -741.59602    -0.17265     0.22523    -2.04113
  Local  -21224.30600-21724.43788-18970.51267  -126.26971    83.73093 -1191.04237
  n-local  -353.30914  -347.00856  -352.77444     0.53081    -0.60567     6.06866
  augment   305.53798   311.35468   306.13186     0.45439    -0.61123     5.34867
  Kinetic  2880.94252  2936.27705  2886.21296     4.35228    -5.73187    51.55772
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77065    -0.74794    -0.75244     0.01726     0.01166     0.06625
  in kB      -0.14341    -0.13918    -0.14002     0.00321     0.00217     0.01233
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.730E-03 -.474E-03 -.629E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.194E-03 0.221E-03 -.194E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.835E-04 0.202E-03 0.923E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.573E-04 -.514E-04 -.362E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.366E-03 -.469E-04 -.251E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.215E-03 -.817E-04 0.696E-04
   0.157E+03 0.149E+03 0.148E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.664E-03 -.321E-03 -.860E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.890E-04 -.681E-05 -.492E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.647E-04 -.206E-04 -.919E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.118E-03 -.159E-03 -.906E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.278E-04 -.598E-04 -.211E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.348E-06 0.420E-04 0.654E-06
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.415E-05 0.287E-04 -.131E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.172E-04 0.560E-05 -.161E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.602E-05 0.553E-04 0.911E-05
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.203E-03 -.687E-04 -.255E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.260E-03 -.862E-04 -.206E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.247E-03 -.474E-03 0.971E-03
   0.425E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.144E+02 0.414E+02   0.111E-02 0.215E-04 0.105E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.810E-04 -.174E-04 -.904E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.107E-03 -.475E-04 -.108E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.198E-03 -.337E-03 -.137E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.130E-04 0.178E-04 -.162E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.538E-04 0.312E-04 -.343E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.448E-04 0.252E-04 0.366E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.321E-04 0.560E-04 0.285E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.713E-04 0.108E-04 0.821E-04
 -----------------------------------------------------------------------------------------------
   0.192E+00 -.143E+01 0.266E+00   0.398E-12 0.000E+00 -.512E-12   -.189E+00 0.143E+01 -.264E+00   -.235E-02 -.153E-02 -.180E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.000624     -0.001498     -0.009680
      9.43321     11.41925      9.27415         0.001914     -0.004701     -0.009856
     11.17089     10.08594     11.20853         0.001836     -0.001077     -0.005624
     10.78527      8.42036      8.15802        -0.003944     -0.004686      0.000869
      8.01872      8.65475     10.88428        -0.000850     -0.005046     -0.003358
      9.86849      6.77369     10.15149        -0.004579      0.002458      0.001060
      8.07026      8.11469      8.19945         0.024171      0.006056      0.025547
     10.86514     11.27777      7.96453         0.000554      0.003852      0.003276
      8.00020     11.50185     10.58801         0.002313      0.003165     -0.000646
      8.16183     11.64147      7.87079         0.003138     -0.002451      0.004935
      9.95015     13.20856      9.68152        -0.006410     -0.000531     -0.004358
     12.55294      9.92499      9.84746        -0.000710     -0.000181      0.005041
      9.73974     10.27033     12.51300         0.006360      0.002618      0.006109
     12.06613     11.59334     11.95741        -0.000514     -0.002248     -0.000039
     11.92096      8.63025     12.18368         0.001460      0.001432      0.003105
     11.54747      8.22380      7.30798         0.001231     -0.001642     -0.000984
      7.14898      8.59676     11.64736        -0.001372     -0.006858      0.002841
     10.13536      5.70649     10.51851        -0.000209     -0.003714     -0.005866
      7.27050      7.83882      7.40687        -0.031239     -0.005858     -0.028101
     11.65402     11.33235      7.11781         0.001787      0.003855      0.000093
      7.09587     11.68680     11.28807         0.000736      0.002306      0.003350
      7.39607     11.81042      7.01634         0.001277      0.004962      0.000415
     10.24505     14.30657      9.91004        -0.002541      0.003146     -0.002773
     13.48117      9.83841      9.15970         0.002956     -0.002398      0.003076
      9.00598     10.38922     13.40169        -0.001178      0.003922      0.005219
     12.63335     12.48466     12.43570        -0.001093      0.002283      0.000236
     12.38988      7.76207     12.79289         0.005533      0.002835      0.006111
 -----------------------------------------------------------------------------------
    total drift:                                0.000415     -0.000003      0.000194


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548544 eV

  energy  without entropy=     -215.53548544  energy(sigma->0) =     -215.53548544
 
 d Force =-0.1100493E-04[-0.186E-04,-0.346E-05]  d Energy =-0.1092539E-04-0.795E-07
 d Force =-0.1591873E+00[-0.159E+00,-0.159E+00]  d Ewald  =-0.1591873E+00-0.219E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2359: real time    1.2393


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  55/ 81
  Displacement:        1/  2
  Total:             109/162
    WAVPRE:  cpu time    0.3363: real time    0.3393
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   47.5526: real time   47.6911


--------------------------------------- Iteration    111(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7718
    SETDIJ:  cpu time    0.4681: real time    0.4693
     EDDAV:  cpu time    3.7120: real time    3.7211
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8482: real time    0.8503
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8164: real time    5.8325

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2352244E-05  (-0.5491523E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705410 magnetization 

 Broyden mixing:
  rms(total) = 0.15960E-02    rms(broyden)= 0.15945E-02
  rms(prec ) = 0.16361E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61882063
  -Hartree energ DENC   =    -33038.17678305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39170757
  PAW double counting   =     16386.81816267   -16390.22323529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36254588
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548783 eV

  energy without entropy =     -215.53548783  energy(sigma->0) =     -215.53548783


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7726: real time    0.7747
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7303: real time    0.7321
  RMM-DIIS:  cpu time    3.4810: real time    3.4895
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8511: real time    0.8532
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3430: real time    6.3588

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4391593E-05  (-0.7974149E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706074 magnetization 

 Broyden mixing:
  rms(total) = 0.94458E-03    rms(broyden)= 0.94423E-03
  rms(prec ) = 0.97755E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4891
  1.4891

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61882063
  -Hartree energ DENC   =    -33038.14419857
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39054789
  PAW double counting   =     16386.37161700   -16389.77692412
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39374058
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549223 eV

  energy without entropy =     -215.53549223  energy(sigma->0) =     -215.53549223


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7797: real time    0.7817
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7300: real time    0.7318
  RMM-DIIS:  cpu time    3.5360: real time    3.5446
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4064: real time    6.4220

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.4875765E-06  (-0.4770325E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705216 magnetization 

 Broyden mixing:
  rms(total) = 0.44354E-03    rms(broyden)= 0.44307E-03
  rms(prec ) = 0.47562E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3631
  0.7943  1.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61882063
  -Hartree energ DENC   =    -33038.12318589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38966790
  PAW double counting   =     16385.98765690   -16389.39226388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41457292
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549174 eV

  energy without entropy =     -215.53549174  energy(sigma->0) =     -215.53549174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7737: real time    0.7756
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7303: real time    0.7321
  RMM-DIIS:  cpu time    3.1894: real time    3.1972
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.0537: real time    6.0685

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.1751650E-06  (-0.1135761E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706513 magnetization 

 Broyden mixing:
  rms(total) = 0.25533E-03    rms(broyden)= 0.25461E-03
  rms(prec ) = 0.28122E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2434
  2.2138  0.9805  0.5358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61882063
  -Hartree energ DENC   =    -33038.10824490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38944014
  PAW double counting   =     16385.80131485   -16389.20627888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42892892
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549156 eV

  energy without entropy =     -215.53549156  energy(sigma->0) =     -215.53549156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7712
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7304: real time    0.7322
  RMM-DIIS:  cpu time    2.4629: real time    2.4689
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8518: real time    0.8539
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.3232: real time    5.3362

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.1013614E-06  (-0.1717550E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706123 magnetization 

 Broyden mixing:
  rms(total) = 0.91772E-04    rms(broyden)= 0.89759E-04
  rms(prec ) = 0.98924E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2551
  2.3720  1.0732  1.0732  0.5021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61882063
  -Hartree energ DENC   =    -33038.10768307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38943172
  PAW double counting   =     16385.72903783   -16389.13374787
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42973622
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549146 eV

  energy without entropy =     -215.53549146  energy(sigma->0) =     -215.53549146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    111(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7666: real time    0.7684
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7308: real time    0.7326
  RMM-DIIS:  cpu time    2.3192: real time    2.3249
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3032: real time    4.3137

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.5680340E-07  (-0.3244381E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706123 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61882063
  -Hartree energ DENC   =    -33038.10759994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38946680
  PAW double counting   =     16385.69290272   -16389.09746018
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43000695
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549140 eV

  energy without entropy =     -215.53549140  energy(sigma->0) =     -215.53549140


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2794       2 -85.2719       3 -85.2754       4 -62.1600       5 -62.1581
       6 -62.2173       7 -62.2188       8 -62.1562       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9723      17 -82.9711      18 -82.9357      19 -82.9342      20 -82.9665
      21 -82.9672      22 -82.9303      23 -82.9323      24 -82.9732      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4711      2.00000
      4     -48.3146      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0510      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7367      2.00000
     18     -28.7347      2.00000
     19     -28.7302      2.00000
     20     -28.7266      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2088      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1521      2.00000
     39     -12.1493      2.00000
     40     -12.1463      2.00000
     41     -11.9672      2.00000
     42     -11.9394      2.00000
     43     -11.9341      2.00000
     44     -11.8214      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7668      2.00000
     48     -11.7590      2.00000
     49     -11.7443      2.00000
     50     -11.7102      2.00000
     51     -11.6776      2.00000
     52     -11.6758      2.00000
     53     -11.6498      2.00000
     54     -11.5892      2.00000
     55     -11.5782      2.00000
     56     -11.3563      2.00000
     57     -11.3538      2.00000
     58     -11.3344      2.00000
     59     -11.3181      2.00000
     60     -11.2411      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0373      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0222      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2448      0.00000
     87      -2.2090      0.00000
     88      -2.2070      0.00000
     89      -2.0756      0.00000
     90      -1.9623      0.00000
     91      -1.9579      0.00000
     92      -1.8714      0.00000
     93      -1.8603      0.00000
     94      -1.7966      0.00000
     95      -1.7367      0.00000
     96      -1.7290      0.00000
     97      -1.6575      0.00000
     98      -1.6544      0.00000
     99      -1.5719      0.00000
    100      -1.4664      0.00000
    101      -1.3167      0.00000
    102      -1.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.141
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8508: real time    0.8529
    FORLOC:  cpu time    0.1443: real time    0.1447
    FORNL :  cpu time    3.5751: real time    3.5838
    STRESS:  cpu time   11.1575: real time   11.1847
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.64641  7905.99006  6709.97114    47.99767   -19.55614   404.76161
  Hartree 11250.69994 11643.32514 10144.06572    73.20884   -57.70401   725.38238
  E(xc)    -741.37990  -743.56315  -741.59108    -0.17268     0.22498    -2.04121
  Local  -21224.74911-21723.95139-18969.64718  -126.36713    83.97639 -1191.04959
  n-local  -353.30018  -347.00179  -352.75898     0.53271    -0.60261     6.07437
  augment   305.53723   311.35374   306.13260     0.45448    -0.61086     5.34932
  Kinetic  2880.89369  2936.25477  2886.19391     4.34816    -5.73139    51.54765
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81323    -0.75393    -0.79518     0.00205    -0.00365     0.02453
  in kB      -0.15133    -0.14029    -0.14797     0.00038    -0.00068     0.00456
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.310E-03 0.896E-03 0.887E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.547E-03 -.215E-03 0.554E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.324E-03 0.853E-04 -.366E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.133E-03 0.151E-03 0.241E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.295E-03 0.153E-03 0.996E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.217E-03 0.209E-03 0.167E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.138E+03   -.113E+02 -.402E+01 -.112E+02   0.830E-03 0.457E-03 0.939E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.190E-04 0.443E-04 0.214E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.248E-03 0.461E-04 -.592E-05
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.278E-03 0.151E-03 0.254E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.116E-04 -.150E-03 -.371E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.195E-03 0.400E-04 0.170E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.197E-03 0.770E-05 -.188E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.143E-03 -.194E-03 -.129E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.114E-03 0.220E-03 -.156E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.296E-03 0.117E-03 0.163E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.221E-03 0.156E-03 0.303E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.274E-03 0.602E-04 0.220E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.143E+02 0.414E+02   -.478E-03 0.290E-03 0.469E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.547E-04 0.344E-04 0.158E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.193E-03 0.756E-04 0.879E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.289E-03 0.387E-03 0.213E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.148E-05 -.111E-03 0.741E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.113E-03 0.135E-04 0.700E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.965E-04 0.165E-04 -.979E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.730E-04 -.656E-04 -.690E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.633E-04 0.836E-04 -.885E-04
 -----------------------------------------------------------------------------------------------
   0.198E+00 -.141E+01 0.313E+00   0.455E-12 0.227E-12 -.512E-12   -.201E+00 0.141E+01 -.317E+00   0.294E-02 0.296E-02 0.331E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002929     -0.002597     -0.013344
      9.43321     11.41925      9.27415         0.002213     -0.005001     -0.009528
     11.17089     10.08594     11.20853         0.001558     -0.001155     -0.005697
     10.78527      8.42036      8.15802        -0.002893     -0.004599      0.000311
      8.01872      8.65475     10.88428        -0.001273     -0.004952     -0.003006
      9.86849      6.77369     10.15149        -0.004038      0.001828      0.001843
      8.07026      8.11469      8.19945        -0.023667     -0.009045     -0.018532
     10.86514     11.27777      7.96453         0.000670      0.004024      0.003078
      8.00020     11.50185     10.58801         0.002081      0.003362     -0.000538
      8.16183     11.64147      7.87079         0.002741     -0.002373      0.004499
      9.95015     13.20856      9.68152        -0.006475     -0.000434     -0.004424
     12.55294      9.92499      9.84746        -0.000483     -0.000137      0.005006
      9.73974     10.27033     12.51300         0.006297      0.002696      0.006335
     12.06613     11.59334     11.95741        -0.000349     -0.002168      0.000021
     11.92096      8.63025     12.18368         0.001615      0.001349      0.003284
     11.54747      8.22380      7.30798         0.000715     -0.001593     -0.000566
      7.14898      8.59676     11.64736        -0.001052     -0.006876      0.002530
     10.13536      5.70649     10.51851        -0.000456     -0.003279     -0.006165
      7.26950      7.83882      7.40687         0.018112      0.010407      0.019035
     11.65402     11.33235      7.11781         0.001676      0.003811      0.000238
      7.09587     11.68680     11.28807         0.000914      0.002232      0.003233
      7.39607     11.81042      7.01634         0.001510      0.004876      0.000681
     10.24505     14.30657      9.91004        -0.002537      0.002991     -0.002762
     13.48117      9.83841      9.15970         0.002847     -0.002387      0.003164
      9.00598     10.38922     13.40169        -0.001084      0.003893      0.005089
     12.63335     12.48466     12.43570        -0.001184      0.002187      0.000187
     12.38988      7.76207     12.79289         0.005472      0.002940      0.006029
 -----------------------------------------------------------------------------------
    total drift:                                0.000167     -0.000013     -0.000047


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549140 eV

  energy  without entropy=     -215.53549140  energy(sigma->0) =     -215.53549140
 
 d Force = 0.6563470E-05[-0.181E-04, 0.312E-04]  d Energy = 0.5964845E-05 0.599E-06
 d Force = 0.4662609E+00[ 0.466E+00, 0.466E+00]  d Ewald  = 0.4662609E+00-0.225E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2358: real time    1.2388


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  55/ 81
  Displacement:        2/  2
  Total:             110/162
    WAVPRE:  cpu time    0.3295: real time    0.3397
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   53.5570: real time   53.7002


--------------------------------------- Iteration    112(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7688: real time    0.7729
    SETDIJ:  cpu time    0.4676: real time    0.4688
     EDDAV:  cpu time    3.8482: real time    3.8575
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8514
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.9542: real time    5.9710

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5794209E-06  (-0.2755079E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708948 magnetization 

 Broyden mixing:
  rms(total) = 0.10931E-02    rms(broyden)= 0.10921E-02
  rms(prec ) = 0.11183E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98608436
  -Hartree energ DENC   =    -33038.42499804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39158848
  PAW double counting   =     16385.68185756   -16389.08647843
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48193149
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549204 eV

  energy without entropy =     -215.53549204  energy(sigma->0) =     -215.53549204


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7672: real time    0.7695
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7385: real time    0.7403
  RMM-DIIS:  cpu time    3.5010: real time    3.5095
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3654: real time    6.3813

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.2953333E-05  (-0.4081663E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708289 magnetization 

 Broyden mixing:
  rms(total) = 0.64079E-03    rms(broyden)= 0.64041E-03
  rms(prec ) = 0.66269E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4352
  1.4352

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98608436
  -Hartree energ DENC   =    -33038.44704399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39234279
  PAW double counting   =     16385.99440870   -16389.39880704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46086533
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549499 eV

  energy without entropy =     -215.53549499  energy(sigma->0) =     -215.53549499


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7721: real time    0.7740
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7377: real time    0.7395
  RMM-DIIS:  cpu time    3.3978: real time    3.4060
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8749: real time    0.8770
    MIXING:  cpu time    0.0259: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    6.2953: real time    6.3107

 eigenvalue-minimisations  :   177
 total energy-change (2. order) :-0.1047993E-06  (-0.2286598E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709079 magnetization 

 Broyden mixing:
  rms(total) = 0.28333E-03    rms(broyden)= 0.28265E-03
  rms(prec ) = 0.30042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4229
  0.8561  1.9896

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98608436
  -Hartree energ DENC   =    -33038.45955864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39290039
  PAW double counting   =     16386.23741688   -16389.64237501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44834859
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549510 eV

  energy without entropy =     -215.53549510  energy(sigma->0) =     -215.53549510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8439: real time    0.8460
    SETDIJ:  cpu time    0.4798: real time    0.4809
    EDDIAG:  cpu time    0.7389: real time    0.7407
  RMM-DIIS:  cpu time    2.7575: real time    2.7642
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.7118: real time    5.7258

 eigenvalue-minimisations  :   149
 total energy-change (2. order) :-0.1690933E-06  (-0.4956505E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707810 magnetization 

 Broyden mixing:
  rms(total) = 0.17188E-03    rms(broyden)= 0.17081E-03
  rms(prec ) = 0.18783E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2529
  2.2423  0.9657  0.5507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98608436
  -Hartree energ DENC   =    -33038.47224258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39308143
  PAW double counting   =     16386.37801941   -16389.78261779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43620561
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549527 eV

  energy without entropy =     -215.53549527  energy(sigma->0) =     -215.53549527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    112(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7742: real time    0.7761
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7434: real time    0.7452
  RMM-DIIS:  cpu time    2.4094: real time    2.4153
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4137: real time    4.4245

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.5996117E-07  (-0.8792352E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707810 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98608436
  -Hartree energ DENC   =    -33038.47090249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39308188
  PAW double counting   =     16386.41573831   -16389.82062061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43726218
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549521 eV

  energy without entropy =     -215.53549521  energy(sigma->0) =     -215.53549521


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2717       3 -85.2752       4 -62.1596       5 -62.1578
       6 -62.2170       7 -62.2189       8 -62.1560       9 -62.1527      10 -62.2117
      11 -62.2143      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9355      19 -82.9374      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9671
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5938     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4709      2.00000
      4     -48.3142      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0508      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7440      2.00000
     17     -28.7407      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7283      2.00000
     21     -28.7257      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8546      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8224      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7448      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3572      2.00000
     57     -11.3539      2.00000
     58     -11.3359      2.00000
     59     -11.3181      2.00000
     60     -11.2416      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2169      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8108      0.00000
     85      -2.5879      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7962      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3164      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.306   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.306   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.965   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8500: real time    0.8521
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5756: real time    3.5844
    STRESS:  cpu time   11.1624: real time   11.1896
    FORCOR:  cpu time    0.9056: real time    0.9078
    FORHAR:  cpu time    0.3174: real time    0.3181
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.64033  7905.97606  6710.35849    47.85925   -19.60023   404.89471
  Hartree 11250.71898 11643.40170 10144.35580    73.08646   -57.75376   725.39830
  E(xc)    -741.38390  -743.56716  -741.59445    -0.17294     0.22483    -2.04105
  Local  -21224.75038-21724.02411-18970.29477  -126.10549    84.07410 -1191.16941
  n-local  -353.30702  -347.00465  -352.76904     0.53291    -0.60306     6.07016
  augment   305.53740   311.35437   306.13204     0.45461    -0.61086     5.34871
  Kinetic  2880.92090  2936.27471  2886.20613     4.35746    -5.72447    51.55138
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78499    -0.75039    -0.76712     0.01226     0.00655     0.05279
  in kB      -0.14607    -0.13963    -0.14275     0.00228     0.00122     0.00982
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.731E-03 -.537E-03 -.698E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.158E-03 -.245E-03 -.127E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   -.219E-03 -.279E-05 -.213E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.253E-03 -.104E-03 -.193E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.199E-03 -.110E-03 -.221E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.226E-03 -.224E-03 -.207E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.401E+01 -.112E+02   -.587E-03 -.181E-03 -.773E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.175E-03 -.529E-04 0.245E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.233E-04 -.777E-04 -.168E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.379E-04 -.230E-03 -.680E-05
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.334E-04 -.157E-03 -.200E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.826E-04 0.541E-05 0.209E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.218E-04 -.112E-04 -.889E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.514E-04 -.277E-04 -.475E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.438E-04 0.209E-04 -.463E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.305E-03 -.138E-03 -.177E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.186E-03 -.152E-03 -.286E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.260E-03 -.125E-03 -.252E-03
   0.425E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.134E-02 0.593E-03 0.484E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.108E-03 -.328E-04 -.881E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.947E-04 -.560E-04 -.124E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.160E-03 -.344E-03 -.120E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.111E-04 0.220E-05 -.103E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.594E-04 -.498E-05 -.362E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.415E-04 0.112E-05 0.434E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.477E-04 0.851E-04 0.422E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.292E-04 -.799E-04 0.427E-04
 -----------------------------------------------------------------------------------------------
   0.188E+00 -.140E+01 0.284E+00   0.284E-12 0.171E-12 -.341E-12   -.185E+00 0.140E+01 -.280E+00   -.244E-02 -.219E-02 -.324E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001083     -0.002622     -0.010847
      9.43321     11.41925      9.27415         0.001959     -0.004836     -0.009798
     11.17089     10.08594     11.20853         0.001706     -0.001143     -0.005633
     10.78527      8.42036      8.15802        -0.003553     -0.004526      0.000619
      8.01872      8.65475     10.88428        -0.001028     -0.004901     -0.003348
      9.86849      6.77369     10.15149        -0.004274      0.002059      0.001508
      8.07026      8.11469      8.19945         0.007760      0.002730      0.010924
     10.86514     11.27777      7.96453         0.000514      0.003890      0.003246
      8.00020     11.50185     10.58801         0.002264      0.003200     -0.000671
      8.16183     11.64147      7.87079         0.002996     -0.002440      0.004782
      9.95015     13.20856      9.68152        -0.006415     -0.000543     -0.004354
     12.55294      9.92499      9.84746        -0.000682     -0.000173      0.005072
      9.73974     10.27033     12.51300         0.006376      0.002629      0.006150
     12.06613     11.59334     11.95741        -0.000471     -0.002203     -0.000050
     11.92096      8.63025     12.18368         0.001454      0.001414      0.003108
     11.54747      8.22380      7.30798         0.001075     -0.001644     -0.000832
      7.14898      8.59676     11.64736        -0.001262     -0.006871      0.002787
     10.13536      5.70649     10.51851        -0.000316     -0.003496     -0.005991
      7.27000      7.83932      7.40687        -0.014586     -0.001332     -0.012489
     11.65402     11.33235      7.11781         0.001774      0.003836      0.000122
      7.09587     11.68680     11.28807         0.000778      0.002283      0.003331
      7.39607     11.81042      7.01634         0.001389      0.004936      0.000543
     10.24505     14.30657      9.91004        -0.002551      0.003129     -0.002783
     13.48117      9.83841      9.15970         0.002927     -0.002403      0.003079
      9.00598     10.38922     13.40169        -0.001172      0.003906      0.005174
     12.63335     12.48466     12.43570        -0.001113      0.002268      0.000240
     12.38988      7.76207     12.79289         0.005533      0.002849      0.006111
 -----------------------------------------------------------------------------------
    total drift:                                0.000501      0.000109      0.000196


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549521 eV

  energy  without entropy=     -215.53549521  energy(sigma->0) =     -215.53549521
 
 d Force = 0.3150318E-05[-0.796E-05, 0.143E-04]  d Energy = 0.3803489E-05-0.653E-06
 d Force =-0.3672637E+00[-0.367E+00,-0.367E+00]  d Ewald  =-0.3672637E+00 0.102E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2423: real time    1.2454


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  56/ 81
  Displacement:        1/  2
  Total:             111/162
    WAVPRE:  cpu time    0.3232: real time    0.3424
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.0582: real time   48.1972


--------------------------------------- Iteration    113(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7751: real time    0.7780
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.7100: real time    3.7190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8246: real time    5.8398

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7179202E-05  (-0.5461165E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707170 magnetization 

 Broyden mixing:
  rms(total) = 0.10275E-02    rms(broyden)= 0.10262E-02
  rms(prec ) = 0.10525E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71773490
  -Hartree energ DENC   =    -33038.22732390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39198085
  PAW double counting   =     16386.43632213   -16389.84128970
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41129789
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548809 eV

  energy without entropy =     -215.53548809  energy(sigma->0) =     -215.53548809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7764: real time    0.7787
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7430: real time    0.7448
  RMM-DIIS:  cpu time    3.4687: real time    3.4772
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8521
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3461: real time    6.3620

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.4516631E-05  (-0.6065425E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707161 magnetization 

 Broyden mixing:
  rms(total) = 0.64087E-03    rms(broyden)= 0.64050E-03
  rms(prec ) = 0.66173E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2934
  1.2934

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71773490
  -Hartree energ DENC   =    -33038.21853041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39167332
  PAW double counting   =     16386.28334578   -16389.68833353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41976818
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549261 eV

  energy without entropy =     -215.53549261  energy(sigma->0) =     -215.53549261


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7809: real time    0.7828
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7446: real time    0.7464
  RMM-DIIS:  cpu time    3.4010: real time    3.4093
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.2849: real time    6.3003

 eigenvalue-minimisations  :   181
 total energy-change (2. order) :-0.3387322E-07  (-0.2502126E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707052 magnetization 

 Broyden mixing:
  rms(total) = 0.29393E-03    rms(broyden)= 0.29329E-03
  rms(prec ) = 0.30362E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5907
  0.9654  2.2159

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71773490
  -Hartree energ DENC   =    -33038.21035673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39135504
  PAW double counting   =     16386.17225672   -16389.57702964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42783844
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549264 eV

  energy without entropy =     -215.53549264  energy(sigma->0) =     -215.53549264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7810: real time    0.7829
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    2.7839: real time    2.7907
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.6647: real time    5.6785

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.1610642E-06  (-0.4685614E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707516 magnetization 

 Broyden mixing:
  rms(total) = 0.84308E-04    rms(broyden)= 0.82101E-04
  rms(prec ) = 0.89466E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3344
  2.2764  0.9336  0.7931

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71773490
  -Hartree energ DENC   =    -33038.20231959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39121673
  PAW double counting   =     16386.07626489   -16389.48110738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43566786
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549280 eV

  energy without entropy =     -215.53549280  energy(sigma->0) =     -215.53549280


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    113(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7788: real time    0.7807
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7436: real time    0.7454
  RMM-DIIS:  cpu time    2.3191: real time    2.3248
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3284: real time    4.3390

 eigenvalue-minimisations  :   115
 total energy-change (2. order) :-0.1616354E-07  (-0.4342173E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707516 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71773490
  -Hartree energ DENC   =    -33038.20402759
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39122803
  PAW double counting   =     16386.07014572   -16389.47480544
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43415396
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549282 eV

  energy without entropy =     -215.53549282  energy(sigma->0) =     -215.53549282


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2754       4 -62.1598       5 -62.1580
       6 -62.2169       7 -62.2189       8 -62.1561       9 -62.1528      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9721      17 -82.9709      18 -82.9354      19 -82.9358      20 -82.9664
      21 -82.9671      22 -82.9303      23 -82.9323      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5951     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4711      2.00000
      4     -48.3144      2.00000
      5     -48.3113      2.00000
      6     -48.2555      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7643      2.00000
     15     -28.7614      2.00000
     16     -28.7435      2.00000
     17     -28.7381      2.00000
     18     -28.7358      2.00000
     19     -28.7300      2.00000
     20     -28.7277      2.00000
     21     -28.7258      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8219      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7445      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6500      2.00000
     54     -11.5892      2.00000
     55     -11.5786      2.00000
     56     -11.3567      2.00000
     57     -11.3539      2.00000
     58     -11.3351      2.00000
     59     -11.3181      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8110      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2089      0.00000
     88      -2.2068      0.00000
     89      -2.0754      0.00000
     90      -1.9620      0.00000
     91      -1.9576      0.00000
     92      -1.8709      0.00000
     93      -1.8600      0.00000
     94      -1.7965      0.00000
     95      -1.7363      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5716      0.00000
    100      -1.4664      0.00000
    101      -1.3162      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.885  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.885   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.759
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.759   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8509: real time    0.8530
    FORLOC:  cpu time    0.1449: real time    0.1452
    FORNL :  cpu time    3.5749: real time    3.5836
    STRESS:  cpu time   11.1674: real time   11.1946
    FORCOR:  cpu time    0.9023: real time    0.9045
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.38581  7906.20747  6710.11325    48.12219   -19.32943   404.71197
  Hartree 11250.51326 11643.52492 10144.15692    73.26016   -57.57299   725.31239
  E(xc)    -741.38216  -743.56477  -741.59271    -0.17240     0.22537    -2.04129
  Local  -21224.30597-21724.36368-18969.86619  -126.53075    83.63380 -1190.92140
  n-local  -353.30217  -347.00544  -352.76426     0.53062    -0.60524     6.07290
  augment   305.53757   311.35381   306.13219     0.45428    -0.61122     5.34933
  Kinetic  2880.91499  2936.25680  2886.20037     4.34293    -5.73888    51.55398
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79999    -0.75219    -0.78174     0.00704     0.00141     0.03787
  in kB      -0.14886    -0.13997    -0.14547     0.00131     0.00026     0.00705
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.282E-03 0.871E-03 0.202E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.154E-03 0.138E-05 0.166E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.231E-03 0.334E-03 -.272E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.885E-04 0.148E-03 0.110E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.117E-03 0.140E-03 0.778E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.104E-03 0.125E-03 0.974E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.403E+01 -.112E+02   0.433E-03 -.135E-03 0.437E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.221E-03 0.671E-04 0.272E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.293E-03 0.297E-04 -.199E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.282E-03 0.477E-04 0.302E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.970E-04 -.347E-03 -.762E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.239E-05 0.511E-04 -.309E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.258E-04 0.545E-04 -.189E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.830E-05 0.374E-04 0.360E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.430E-04 -.473E-05 0.472E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.144E-03 0.136E-03 0.100E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.837E-04 0.130E-03 0.138E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.137E-03 0.706E-04 0.137E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.144E+02 0.414E+02   -.236E-03 -.156E-02 -.237E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.733E-04 0.529E-04 0.156E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.162E-03 0.371E-04 -.630E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.156E-03 0.142E-03 0.165E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.427E-04 -.169E-03 -.327E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.422E-04 0.440E-04 0.170E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.238E-04 0.330E-04 -.547E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.205E-04 -.101E-04 -.222E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.174E-04 0.402E-04 0.147E-04
 -----------------------------------------------------------------------------------------------
   0.203E+00 -.144E+01 0.298E+00   0.568E-12 0.341E-12 -.796E-12   -.204E+00 0.144E+01 -.299E+00   0.154E-02 0.367E-03 0.144E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002414     -0.001400     -0.012168
      9.43321     11.41925      9.27415         0.002178     -0.004856     -0.009567
     11.17089     10.08594     11.20853         0.001700     -0.001082     -0.005669
     10.78527      8.42036      8.15802        -0.003298     -0.004782      0.000548
      8.01872      8.65475     10.88428        -0.001119     -0.005117     -0.003025
      9.86849      6.77369     10.15149        -0.004369      0.002207      0.001375
      8.07026      8.11469      8.19945        -0.007385     -0.005797     -0.004068
     10.86514     11.27777      7.96453         0.000646      0.003968      0.003160
      8.00020     11.50185     10.58801         0.002181      0.003304     -0.000563
      8.16183     11.64147      7.87079         0.002896     -0.002378      0.004668
      9.95015     13.20856      9.68152        -0.006496     -0.000512     -0.004446
     12.55294      9.92499      9.84746        -0.000562     -0.000152      0.004978
      9.73974     10.27033     12.51300         0.006284      0.002672      0.006247
     12.06613     11.59334     11.95741        -0.000411     -0.002208      0.000017
     11.92096      8.63025     12.18368         0.001607      0.001348      0.003272
     11.54747      8.22380      7.30798         0.000916     -0.001591     -0.000741
      7.14898      8.59676     11.64736        -0.001164     -0.006847      0.002613
     10.13536      5.70649     10.51851        -0.000310     -0.003547     -0.005978
      7.27000      7.83832      7.40687         0.001586      0.006065      0.003566
     11.65402     11.33235      7.11781         0.001703      0.003826      0.000190
      7.09587     11.68680     11.28807         0.000854      0.002258      0.003266
      7.39607     11.81042      7.01634         0.001437      0.004932      0.000593
     10.24505     14.30657      9.91004        -0.002535      0.003027     -0.002760
     13.48117      9.83841      9.15970         0.002886     -0.002387      0.003137
      9.00598     10.38922     13.40169        -0.001112      0.003910      0.005144
     12.63335     12.48466     12.43570        -0.001170      0.002207      0.000182
     12.38988      7.76207     12.79289         0.005471      0.002932      0.006030
 -----------------------------------------------------------------------------------
    total drift:                                0.000245     -0.000062      0.000030


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549282 eV

  energy  without entropy=     -215.53549282  energy(sigma->0) =     -215.53549282
 
 d Force =-0.2366660E-05[-0.606E-05, 0.133E-05]  d Energy =-0.2391509E-05 0.248E-07
 d Force = 0.2683494E+00[ 0.268E+00, 0.268E+00]  d Ewald  = 0.2683495E+00-0.325E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2489: real time    1.2519


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  56/ 81
  Displacement:        2/  2
  Total:             112/162
    WAVPRE:  cpu time    0.3380: real time    0.3405
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   47.7920: real time   47.9124


--------------------------------------- Iteration    114(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7828: real time    0.7850
    SETDIJ:  cpu time    0.4677: real time    0.4688
     EDDAV:  cpu time    3.7125: real time    3.7215
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8350: real time    5.8496

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.8314226E-05  (-0.2752448E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709990 magnetization 

 Broyden mixing:
  rms(total) = 0.10748E-02    rms(broyden)= 0.10738E-02
  rms(prec ) = 0.11015E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07971541
  -Hartree energ DENC   =    -33038.51734801
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39331912
  PAW double counting   =     16386.06418036   -16389.46887230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48486457
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548449 eV

  energy without entropy =     -215.53548449  energy(sigma->0) =     -215.53548449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7769: real time    0.7789
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.4706: real time    3.4791
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3482: real time    6.3638

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.2376182E-05  (-0.3786575E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709563 magnetization 

 Broyden mixing:
  rms(total) = 0.63600E-03    rms(broyden)= 0.63562E-03
  rms(prec ) = 0.65810E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5193
  1.5193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07971541
  -Hartree energ DENC   =    -33038.53932347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39407790
  PAW double counting   =     16386.36309662   -16389.76762881
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46381002
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548686 eV

  energy without entropy =     -215.53548686  energy(sigma->0) =     -215.53548686


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7700: real time    0.7719
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    3.2824: real time    3.2904
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8510: real time    0.8531
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.1538: real time    6.1688

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.1725530E-06  (-0.2261693E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710114 magnetization 

 Broyden mixing:
  rms(total) = 0.27704E-03    rms(broyden)= 0.27635E-03
  rms(prec ) = 0.29573E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4130
  0.8371  1.9888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07971541
  -Hartree energ DENC   =    -33038.55444371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39468608
  PAW double counting   =     16386.62422850   -16390.02924735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44881113
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548669 eV

  energy without entropy =     -215.53548669  energy(sigma->0) =     -215.53548669


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    114(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7678
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    2.7457: real time    2.7524
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.7373: real time    4.7488

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.5464244E-08  (-0.4775175E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710114 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07971541
  -Hartree energ DENC   =    -33038.56492710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39483534
  PAW double counting   =     16386.74835577   -16390.15312431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43872732
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548668 eV

  energy without entropy =     -215.53548668  energy(sigma->0) =     -215.53548668


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2781       2 -85.2717       3 -85.2753       4 -62.1595       5 -62.1576
       6 -62.2166       7 -62.2188       8 -62.1559       9 -62.1527      10 -62.2117
      11 -62.2143      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9719      17 -82.9707      18 -82.9352      19 -82.9390      20 -82.9662
      21 -82.9670      22 -82.9302      23 -82.9321      24 -82.9729      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0211     XC(G=0):  -0.5936     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4709      2.00000
      4     -48.3138      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1891      2.00000
      8     -48.0598      2.00000
      9     -48.0507      2.00000
     10     -28.8822      2.00000
     11     -28.8767      2.00000
     12     -28.7725      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7456      2.00000
     17     -28.7422      2.00000
     18     -28.7359      2.00000
     19     -28.7298      2.00000
     20     -28.7287      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1524      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8229      2.00000
     45     -11.8197      2.00000
     46     -11.7693      2.00000
     47     -11.7672      2.00000
     48     -11.7593      2.00000
     49     -11.7450      2.00000
     50     -11.7102      2.00000
     51     -11.6780      2.00000
     52     -11.6761      2.00000
     53     -11.6504      2.00000
     54     -11.5892      2.00000
     55     -11.5794      2.00000
     56     -11.3576      2.00000
     57     -11.3539      2.00000
     58     -11.3366      2.00000
     59     -11.3180      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0377      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9808      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2167      2.00000
     76      -7.2072      2.00000
     77      -7.0216      2.00000
     78      -7.0188      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2439      0.00000
     87      -2.2087      0.00000
     88      -2.2065      0.00000
     89      -2.0752      0.00000
     90      -1.9616      0.00000
     91      -1.9568      0.00000
     92      -1.8705      0.00000
     93      -1.8594      0.00000
     94      -1.7961      0.00000
     95      -1.7355      0.00000
     96      -1.7285      0.00000
     97      -1.6567      0.00000
     98      -1.6542      0.00000
     99      -1.5710      0.00000
    100      -1.4657      0.00000
    101      -1.3158      0.00000
    102      -1.1887      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.548   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.965   1.556   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.531   0.000   5.143
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8514: real time    0.8535
    FORLOC:  cpu time    0.1435: real time    0.1438
    FORNL :  cpu time    3.5755: real time    3.5842
    STRESS:  cpu time   11.1578: real time   11.1849
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3168: real time    0.3176
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.78266  7906.18409  6710.10176    48.08216   -19.47636   404.83503
  Hartree 11250.80288 11643.58421 10144.16941    73.21057   -57.70511   725.31817
  E(xc)    -741.38554  -743.56879  -741.59674    -0.17255     0.22511    -2.04114
  Local  -21224.96465-21724.41169-18969.85852  -126.43717    83.91358 -1191.02074
  n-local  -353.31221  -347.00825  -352.77088     0.53034    -0.60503     6.06865
  augment   305.53597   311.35339   306.13129     0.45433    -0.61103     5.34871
  Kinetic  2880.92846  2936.27782  2886.22838     4.35022    -5.72920    51.55771
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77373    -0.75054    -0.75660     0.01791     0.01197     0.06639
  in kB      -0.14398    -0.13966    -0.14079     0.00333     0.00223     0.01235
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.687E+00   -.204E-02 -.215E-03 -.201E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.113E-02 -.327E-02 -.879E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.557E-01 -.178E+01   -.183E-02 -.219E-02 -.171E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.207E-02 -.727E-04 0.120E-02
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.124E-02 -.336E-03 -.207E-02
   0.100E+02 0.261E+03 -.122E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.912E-03 0.211E-02 -.114E-02
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.759E-03 0.392E-03 0.849E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.219E-03 -.409E-03 -.252E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.259E-03 -.431E-03 -.215E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.331E-03 -.600E-03 -.296E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.413E-04 0.311E-03 -.689E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.542E-04 -.298E-03 -.455E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.480E-03 -.217E-03 0.839E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.358E-03 0.480E-03 0.312E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.649E-04 -.545E-03 0.130E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.108E-02 -.201E-03 0.166E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.253E-03 -.272E-03 -.108E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.520E-03 0.610E-03 -.612E-03
   0.425E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.144E+02 0.414E+02   0.111E-02 0.654E-04 0.112E-02
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.202E-03 -.208E-03 -.310E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.296E-03 -.214E-03 -.225E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.296E-03 -.721E-03 -.259E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.154E-04 0.386E-03 -.458E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.150E-03 -.171E-03 -.240E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.246E-03 -.101E-03 0.165E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.305E-03 0.363E-03 0.276E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.945E-04 -.287E-03 0.130E-03
 -----------------------------------------------------------------------------------------------
   0.175E+00 -.143E+01 0.292E+00   0.114E-12 0.114E-12 -.284E-12   -.167E+00 0.143E+01 -.284E+00   -.758E-02 -.603E-02 -.743E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471         0.000169     -0.001481     -0.010283
      9.43321     11.41925      9.27415         0.001934     -0.004592     -0.009868
     11.17089     10.08594     11.20853         0.001833     -0.001006     -0.005443
     10.78527      8.42036      8.15802        -0.003749     -0.004683      0.000900
      8.01872      8.65475     10.88428        -0.000701     -0.005164     -0.003842
      9.86849      6.77369     10.15149        -0.004875      0.002733      0.000901
      8.07026      8.11469      8.19945         0.022213      0.005896      0.026953
     10.86514     11.27777      7.96453         0.000483      0.003780      0.003335
      8.00020     11.50185     10.58801         0.002349      0.003077     -0.000689
      8.16183     11.64147      7.87079         0.003121     -0.002516      0.004913
      9.95015     13.20856      9.68152        -0.006379     -0.000550     -0.004322
     12.55294      9.92499      9.84746        -0.000804     -0.000217      0.005043
      9.73974     10.27033     12.51300         0.006347      0.002570      0.006031
     12.06613     11.59334     11.95741        -0.000489     -0.002215     -0.000125
     11.92096      8.63025     12.18368         0.001418      0.001366      0.003067
     11.54747      8.22380      7.30798         0.001151     -0.001635     -0.000941
      7.14898      8.59676     11.64736        -0.001416     -0.006850      0.002935
     10.13536      5.70649     10.51851        -0.000130     -0.003800     -0.005795
      7.27000      7.83882      7.40737        -0.030022     -0.005602     -0.028451
     11.65402     11.33235      7.11781         0.001809      0.003852      0.000065
      7.09587     11.68680     11.28807         0.000740      0.002300      0.003342
      7.39607     11.81042      7.01634         0.001309      0.004963      0.000444
     10.24505     14.30657      9.91004        -0.002552      0.003143     -0.002799
     13.48117      9.83841      9.15970         0.002980     -0.002402      0.003062
      9.00598     10.38922     13.40169        -0.001182      0.003906      0.005205
     12.63335     12.48466     12.43570        -0.001095      0.002272      0.000257
     12.38988      7.76207     12.79289         0.005539      0.002855      0.006103
 -----------------------------------------------------------------------------------
    total drift:                                0.000375      0.000201      0.000379


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548668 eV

  energy  without entropy=     -215.53548668  energy(sigma->0) =     -215.53548668
 
 d Force =-0.6105508E-05[-0.170E-04, 0.482E-05]  d Energy =-0.6132224E-05 0.267E-07
 d Force =-0.3619805E+00[-0.362E+00,-0.362E+00]  d Ewald  =-0.3619805E+00 0.106E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2356: real time    1.2386


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  57/ 81
  Displacement:        1/  2
  Total:             113/162
    WAVPRE:  cpu time    0.3354: real time    0.3400
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.2704: real time    0.2710
     LOOP+:  cpu time   42.3899: real time   42.4986


--------------------------------------- Iteration    115(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7709
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    3.7096: real time    3.7187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8478: real time    0.8499
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8139: real time    5.8295

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.6215851E-07  (-0.5496533E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705443 magnetization 

 Broyden mixing:
  rms(total) = 0.15637E-02    rms(broyden)= 0.15621E-02
  rms(prec ) = 0.16036E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.62418354
  -Hartree energ DENC   =    -33038.18039507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39175050
  PAW double counting   =     16386.78821975   -16390.19318421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36444665
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548663 eV

  energy without entropy =     -215.53548663  energy(sigma->0) =     -215.53548663


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7721: real time    0.7744
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7425: real time    0.7443
  RMM-DIIS:  cpu time    3.4393: real time    3.4477
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8518
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3117: real time    6.3275

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4730562E-05  (-0.8243636E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706246 magnetization 

 Broyden mixing:
  rms(total) = 0.94118E-03    rms(broyden)= 0.94083E-03
  rms(prec ) = 0.97421E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4121
  1.4121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.62418354
  -Hartree energ DENC   =    -33038.14736154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39059509
  PAW double counting   =     16386.36663819   -16389.77195424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39597791
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549136 eV

  energy without entropy =     -215.53549136  energy(sigma->0) =     -215.53549136


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7831: real time    0.7850
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    3.5029: real time    3.5114
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8521
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3851: real time    6.4007

 eigenvalue-minimisations  :   188
 total energy-change (2. order) : 0.5454385E-06  (-0.4442264E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705025 magnetization 

 Broyden mixing:
  rms(total) = 0.44233E-03    rms(broyden)= 0.44187E-03
  rms(prec ) = 0.47161E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3752
  0.8050  1.9454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.62418354
  -Hartree energ DENC   =    -33038.12912046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38974441
  PAW double counting   =     16386.01357351   -16389.41811690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41414043
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549081 eV

  energy without entropy =     -215.53549081  energy(sigma->0) =     -215.53549081


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7772: real time    0.7791
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7444: real time    0.7462
  RMM-DIIS:  cpu time    3.1617: real time    3.1694
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8523
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.0427: real time    6.0575

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.6762639E-07  (-0.1195698E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706723 magnetization 

 Broyden mixing:
  rms(total) = 0.26097E-03    rms(broyden)= 0.26026E-03
  rms(prec ) = 0.28694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2418
  2.2069  0.9832  0.5353

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.62418354
  -Hartree energ DENC   =    -33038.11092093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38944251
  PAW double counting   =     16385.80527948   -16389.21032935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43153151
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549074 eV

  energy without entropy =     -215.53549074  energy(sigma->0) =     -215.53549074


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    115(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7718: real time    0.7737
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7451: real time    0.7470
  RMM-DIIS:  cpu time    2.5596: real time    2.5659
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5638: real time    4.5749

 eigenvalue-minimisations  :   132
 total energy-change (2. order) : 0.5004040E-07  (-0.1823646E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706723 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.62418354
  -Hartree energ DENC   =    -33038.11165201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38943443
  PAW double counting   =     16385.73841105   -16389.14313555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43111767
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549069 eV

  energy without entropy =     -215.53549069  energy(sigma->0) =     -215.53549069


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2794       2 -85.2720       3 -85.2755       4 -62.1599       5 -62.1582
       6 -62.2173       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2117
      11 -62.2145      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9722      17 -82.9711      18 -82.9358      19 -82.9343      20 -82.9664
      21 -82.9672      22 -82.9302      23 -82.9323      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5950     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4738      2.00000
      3     -48.4712      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7723      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7367      2.00000
     18     -28.7348      2.00000
     19     -28.7302      2.00000
     20     -28.7267      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2088      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1521      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9672      2.00000
     42     -11.9394      2.00000
     43     -11.9341      2.00000
     44     -11.8215      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7443      2.00000
     50     -11.7102      2.00000
     51     -11.6776      2.00000
     52     -11.6758      2.00000
     53     -11.6498      2.00000
     54     -11.5892      2.00000
     55     -11.5783      2.00000
     56     -11.3563      2.00000
     57     -11.3538      2.00000
     58     -11.3344      2.00000
     59     -11.3181      2.00000
     60     -11.2411      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0373      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0222      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2448      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9623      0.00000
     91      -1.9579      0.00000
     92      -1.8715      0.00000
     93      -1.8604      0.00000
     94      -1.7966      0.00000
     95      -1.7367      0.00000
     96      -1.7290      0.00000
     97      -1.6575      0.00000
     98      -1.6544      0.00000
     99      -1.5719      0.00000
    100      -1.4664      0.00000
    101      -1.3168      0.00000
    102      -1.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.164  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.270  -1.268  -1.270  -0.175   0.968 -10.162   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.268   4.653  -1.532  -2.474  -2.258   1.843  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.162   1.843   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.045
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.141
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8527: real time    0.8548
    FORLOC:  cpu time    0.1436: real time    0.1439
    FORNL :  cpu time    3.5762: real time    3.5849
    STRESS:  cpu time   11.1693: real time   11.1964
    FORCOR:  cpu time    0.9034: real time    0.9056
    FORHAR:  cpu time    0.3165: real time    0.3173
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.24368  7905.99935  6710.36993    47.89942   -19.45324   404.77164
  Hartree 11250.42749 11643.33731 10144.34163    73.13395   -57.62364   725.39375
  E(xc)    -741.38046  -743.56307  -741.59038    -0.17279     0.22509    -2.04120
  Local  -21224.09125-21723.97159-18970.30191  -126.19697    83.79633 -1191.07111
  n-local  -353.29708  -347.00192  -352.76247     0.53322    -0.60323     6.07433
  augment   305.53856   311.35439   306.13249     0.45458    -0.61102     5.34926
  Kinetic  2880.90803  2936.25462  2886.17875     4.35046    -5.73387    51.54737
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81235    -0.75222    -0.79326     0.00185    -0.00359     0.02404
  in kB      -0.15117    -0.13998    -0.14761     0.00035    -0.00067     0.00447
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.901E-03 0.735E-03 0.892E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.488E-04 0.371E-03 0.607E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   0.369E-03 -.173E-04 0.400E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.346E-03 0.127E-03 0.246E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.217E-03 0.129E-03 0.393E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.299E-03 0.208E-03 0.310E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.105E-02 0.458E-03 0.687E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.258E-03 0.793E-04 -.469E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.651E-04 0.102E-03 0.257E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.738E-04 0.331E-03 0.518E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.574E-04 0.259E-03 0.422E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.223E-03 -.182E-04 -.115E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.142E-03 0.108E-04 0.207E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.128E-03 0.156E-03 0.115E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.111E-03 -.150E-03 0.138E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.436E-03 0.170E-03 0.276E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.211E-03 0.163E-03 0.450E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.358E-03 0.387E-04 0.385E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.417E+02 0.143E+02 0.414E+02   -.535E-03 -.206E-03 -.201E-02
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.187E-03 0.593E-04 0.128E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.115E-03 0.525E-04 0.194E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.289E-03 0.564E-03 0.272E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.198E-04 0.327E-05 0.190E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.365E-04 0.389E-05 0.292E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.381E-05 -.318E-04 -.441E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.612E-04 -.884E-04 -.541E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.440E-04 0.485E-04 -.473E-04
 -----------------------------------------------------------------------------------------------
   0.217E+00 -.141E+01 0.292E+00   0.398E-12 0.568E-13 -.568E-12   -.222E+00 0.141E+01 -.295E+00   0.481E-02 0.356E-02 0.324E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.003735     -0.002604     -0.012768
      9.43321     11.41925      9.27415         0.002228     -0.005045     -0.009487
     11.17089     10.08594     11.20853         0.001596     -0.001176     -0.005850
     10.78527      8.42036      8.15802        -0.003210     -0.004619      0.000385
      8.01872      8.65475     10.88428        -0.001335     -0.004874     -0.002637
      9.86849      6.77369     10.15149        -0.003909      0.001810      0.001806
      8.07026      8.11469      8.19945        -0.021600     -0.008914     -0.019880
     10.86514     11.27777      7.96453         0.000702      0.004028      0.003036
      8.00020     11.50185     10.58801         0.002063      0.003377     -0.000526
      8.16183     11.64147      7.87079         0.002729     -0.002374      0.004492
      9.95015     13.20856      9.68152        -0.006461     -0.000393     -0.004416
     12.55294      9.92499      9.84746        -0.000437     -0.000143      0.004992
      9.73974     10.27033     12.51300         0.006299      0.002696      0.006371
     12.06613     11.59334     11.95741        -0.000361     -0.002107      0.000106
     11.92096      8.63025     12.18368         0.001646      0.001288      0.003322
     11.54747      8.22380      7.30798         0.000808     -0.001612     -0.000618
      7.14898      8.59676     11.64736        -0.000997     -0.006886      0.002426
     10.13536      5.70649     10.51851        -0.000480     -0.003250     -0.006161
      7.27000      7.83882      7.40637         0.016889      0.010288      0.019506
     11.65402     11.33235      7.11781         0.001662      0.003803      0.000256
      7.09587     11.68680     11.28807         0.000904      0.002232      0.003247
      7.39607     11.81042      7.01634         0.001497      0.004867      0.000670
     10.24505     14.30657      9.91004        -0.002540      0.002991     -0.002756
     13.48117      9.83841      9.15970         0.002830     -0.002396      0.003172
      9.00598     10.38922     13.40169        -0.001082      0.003899      0.005108
     12.63335     12.48466     12.43570        -0.001177      0.002161      0.000171
     12.38988      7.76207     12.79289         0.005469      0.002953      0.006032
 -----------------------------------------------------------------------------------
    total drift:                                0.000140      0.000100     -0.000247


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549069 eV

  energy  without entropy=     -215.53549069  energy(sigma->0) =     -215.53549069
 
 d Force = 0.4472562E-05[-0.195E-04, 0.285E-04]  d Energy = 0.4010762E-05 0.462E-06
 d Force = 0.4555318E+00[ 0.455E+00, 0.456E+00]  d Ewald  = 0.4555319E+00-0.237E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2404: real time    1.2434


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  57/ 81
  Displacement:        2/  2
  Total:             114/162
    WAVPRE:  cpu time    0.3234: real time    0.3430
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2701: real time    0.2708
     LOOP+:  cpu time   48.4400: real time   48.5797


--------------------------------------- Iteration    116(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7727: real time    0.7771
    SETDIJ:  cpu time    0.4674: real time    0.4685
     EDDAV:  cpu time    3.7100: real time    3.7190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.8211: real time    5.8378

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4902973E-05  (-0.2751835E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706133 magnetization 

 Broyden mixing:
  rms(total) = 0.11098E-02    rms(broyden)= 0.11087E-02
  rms(prec ) = 0.11340E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.64969935
  -Hartree energ DENC   =    -33038.13754789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38948454
  PAW double counting   =     16385.70119663   -16389.10575671
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43094728
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548584 eV

  energy without entropy =     -215.53548584  energy(sigma->0) =     -215.53548584


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7718: real time    0.7741
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7435: real time    0.7453
  RMM-DIIS:  cpu time    3.5253: real time    3.5339
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3993: real time    6.4153

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.3611975E-05  (-0.5135782E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706112 magnetization 

 Broyden mixing:
  rms(total) = 0.66848E-03    rms(broyden)= 0.66810E-03
  rms(prec ) = 0.69264E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2870
  1.2870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.64969935
  -Hartree energ DENC   =    -33038.13775564
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38946947
  PAW double counting   =     16385.70689014   -16389.11144854
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43072976
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548945 eV

  energy without entropy =     -215.53548945  energy(sigma->0) =     -215.53548945


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7747: real time    0.7766
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7440: real time    0.7458
  RMM-DIIS:  cpu time    3.6585: real time    3.6675
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.5349: real time    6.5508

 eigenvalue-minimisations  :   199
 total energy-change (2. order) : 0.2010311E-06  (-0.2227141E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706230 magnetization 

 Broyden mixing:
  rms(total) = 0.33469E-03    rms(broyden)= 0.33413E-03
  rms(prec ) = 0.34998E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4563
  0.9092  2.0034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.64969935
  -Hartree energ DENC   =    -33038.13867343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38953407
  PAW double counting   =     16385.69927710   -16389.10383907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42987280
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548925 eV

  energy without entropy =     -215.53548925  energy(sigma->0) =     -215.53548925


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7702: real time    0.7721
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7440: real time    0.7458
  RMM-DIIS:  cpu time    3.0942: real time    3.1018
    ORTHCH:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.9670: real time    5.9816

 eigenvalue-minimisations  :   173
 total energy-change (2. order) :-0.1728440E-06  (-0.7080296E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705928 magnetization 

 Broyden mixing:
  rms(total) = 0.20466E-03    rms(broyden)= 0.20376E-03
  rms(prec ) = 0.22647E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2618
  2.2842  0.9647  0.5364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.64969935
  -Hartree energ DENC   =    -33038.14093715
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38955255
  PAW double counting   =     16385.69552620   -16389.09994254
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42777336
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548943 eV

  energy without entropy =     -215.53548943  energy(sigma->0) =     -215.53548943


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    116(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7712
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7443: real time    0.7461
  RMM-DIIS:  cpu time    2.4223: real time    2.4283
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4223: real time    4.4331

 eigenvalue-minimisations  :   125
 total energy-change (2. order) : 0.6409391E-07  (-0.1294774E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705928 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.64969935
  -Hartree energ DENC   =    -33038.14038369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38954164
  PAW double counting   =     16385.69234661   -16389.09681375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42826504
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548936 eV

  energy without entropy =     -215.53548936  energy(sigma->0) =     -215.53548936


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2722       3 -85.2754       4 -62.1597       5 -62.1581
       6 -62.2171       7 -62.2189       8 -62.1561       9 -62.1530      10 -62.2120
      11 -62.2147      12 -62.1572      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9720      17 -82.9710      18 -82.9356      19 -82.9366      20 -82.9639
      21 -82.9673      22 -82.9305      23 -82.9324      24 -82.9730      25 -82.9674
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5939     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4713      2.00000
      4     -48.3145      2.00000
      5     -48.3116      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0604      2.00000
      9     -48.0512      2.00000
     10     -28.8813      2.00000
     11     -28.8762      2.00000
     12     -28.7724      2.00000
     13     -28.7679      2.00000
     14     -28.7644      2.00000
     15     -28.7590      2.00000
     16     -28.7438      2.00000
     17     -28.7394      2.00000
     18     -28.7360      2.00000
     19     -28.7301      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4453      2.00000
     36     -12.2826      2.00000
     37     -12.2804      2.00000
     38     -12.1521      2.00000
     39     -12.1487      2.00000
     40     -12.1457      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9337      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5786      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0373      2.00000
     64     -11.0358      2.00000
     65     -10.9302      2.00000
     66     -10.9250      2.00000
     67     -10.6708      2.00000
     68      -9.9769      2.00000
     69      -9.9669      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2171      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8173      0.00000
     84      -2.8112      0.00000
     85      -2.5883      0.00000
     86      -2.2445      0.00000
     87      -2.2092      0.00000
     88      -2.2072      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8712      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7362      0.00000
     96      -1.7291      0.00000
     97      -1.6573      0.00000
     98      -1.6547      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.552   0.000   2.524
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.533   0.000   5.145
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8514: real time    0.8535
    FORLOC:  cpu time    0.1450: real time    0.1454
    FORNL :  cpu time    3.5747: real time    3.5834
    STRESS:  cpu time   11.1584: real time   11.1856
    FORCOR:  cpu time    0.9030: real time    0.9052
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.61959  7906.03117  6709.98773    48.04010   -19.45488   404.79765
  Hartree 11250.67128 11643.36034 10144.10967    73.22650   -57.66774   725.28130
  E(xc)    -741.37999  -743.56321  -741.59121    -0.17267     0.22512    -2.04113
  Local  -21224.69216-21724.02376-18969.71105  -126.42266    83.85084 -1190.94540
  n-local  -353.30056  -347.00246  -352.75834     0.53200    -0.60442     6.06878
  augment   305.53747   311.35391   306.13274     0.45472    -0.61101     5.34845
  Kinetic  2880.89342  2936.25387  2886.19419     4.35050    -5.73214    51.55822
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81225    -0.75145    -0.79759     0.00849     0.00577     0.06786
  in kB      -0.15115    -0.13983    -0.14842     0.00158     0.00107     0.01263
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.481E-03 -.763E-03 -.162E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.778E-03 -.200E-03 0.806E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.558E-01 -.178E+01   0.173E-04 -.207E-03 0.213E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.177E-03 -.269E-03 0.530E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.154E-03 -.753E-04 -.103E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.128E-03 -.170E-03 -.731E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.680E-03 -.317E-03 -.275E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.281E-03 -.194E-03 0.575E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.144E-03 -.153E-04 0.545E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.361E-03 -.110E-03 0.620E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   -.184E-03 0.498E-04 0.229E-03
   -.250E+03 0.695E+01 0.557E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.102E-03 -.139E-03 0.281E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.304E-04 -.132E-04 -.218E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.860E-04 -.103E-03 0.389E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.675E-04 0.386E-04 -.363E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.297E-03 -.411E-03 0.192E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.103E-03 -.550E-04 -.162E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.152E-03 -.321E-04 -.115E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.294E-03 0.108E-03 0.165E-02
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.591E+03   -.414E+02 -.289E+01 0.445E+02   0.142E-02 -.139E-03 -.557E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.734E-04 -.195E-04 -.421E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.421E-03 -.207E-03 0.144E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.178E-03 0.145E-03 0.258E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.641E-04 -.256E-03 0.416E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.217E-04 0.888E-05 0.118E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.509E-04 -.108E-04 0.103E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.262E-04 -.300E-04 0.934E-05
 -----------------------------------------------------------------------------------------------
   0.195E+00 -.142E+01 0.314E+00   0.739E-12 0.227E-12 -.796E-12   -.192E+00 0.142E+01 -.318E+00   -.325E-02 -.339E-02 0.341E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001719     -0.001862     -0.011227
      9.43321     11.41925      9.27415         0.002918     -0.004800     -0.011734
     11.17089     10.08594     11.20853         0.001510     -0.001163     -0.005654
     10.78527      8.42036      8.15802        -0.003125     -0.004677      0.000213
      8.01872      8.65475     10.88428        -0.001182     -0.005096     -0.003097
      9.86849      6.77369     10.15149        -0.004329      0.002086      0.001401
      8.07026      8.11469      8.19945         0.000043     -0.001664      0.003276
     10.86514     11.27777      7.96453         0.024363      0.005284     -0.019946
      8.00020     11.50185     10.58801         0.002217      0.003185     -0.000329
      8.16183     11.64147      7.87079         0.002434     -0.002321      0.004581
      9.95015     13.20856      9.68152        -0.006375     -0.000165     -0.004146
     12.55294      9.92499      9.84746        -0.000256     -0.000177      0.004756
      9.73974     10.27033     12.51300         0.006352      0.002627      0.006296
     12.06613     11.59334     11.95741        -0.000360     -0.002167      0.000026
     11.92096      8.63025     12.18368         0.001544      0.001431      0.003186
     11.54747      8.22380      7.30798         0.000842     -0.001605     -0.000584
      7.14898      8.59676     11.64736        -0.001162     -0.006829      0.002664
     10.13536      5.70649     10.51851        -0.000326     -0.003459     -0.005980
      7.27000      7.83882      7.40687        -0.006484      0.002342     -0.004397
     11.65452     11.33235      7.11781        -0.022660      0.002411      0.024925
      7.09587     11.68680     11.28807         0.000828      0.002284      0.003228
      7.39607     11.81042      7.01634         0.001679      0.004884      0.000755
     10.24505     14.30657      9.91004        -0.002591      0.002825     -0.002879
     13.48117      9.83841      9.15970         0.002674     -0.002400      0.003345
      9.00598     10.38922     13.40169        -0.001115      0.003910      0.005096
     12.63335     12.48466     12.43570        -0.001188      0.002187      0.000184
     12.38988      7.76207     12.79289         0.005468      0.002928      0.006041
 -----------------------------------------------------------------------------------
    total drift:                                0.000490     -0.000050      0.000003


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548936 eV

  energy  without entropy=     -215.53548936  energy(sigma->0) =     -215.53548936
 
 d Force =-0.1472254E-05[-0.135E-04, 0.106E-04]  d Energy =-0.1333239E-05-0.139E-06
 d Force =-0.2551581E-01[-0.255E-01,-0.255E-01]  d Ewald  =-0.2551581E-01 0.982E-10


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2386: real time    1.2416


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  58/ 81
  Displacement:        1/  2
  Total:             115/162
    WAVPRE:  cpu time    0.3369: real time    0.3396
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2692: real time    0.2699
     LOOP+:  cpu time   48.4671: real time   48.6396


--------------------------------------- Iteration    117(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7720: real time    0.7742
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.8745: real time    3.8840
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8479: real time    0.8500
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.9836: real time    5.9985

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.7659291E-05  (-0.5546995E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709868 magnetization 

 Broyden mixing:
  rms(total) = 0.15736E-02    rms(broyden)= 0.15720E-02
  rms(prec ) = 0.16084E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05419232
  -Hartree energ DENC   =    -33038.47342226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39258673
  PAW double counting   =     16385.69102291   -16389.09551327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50273373
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548177 eV

  energy without entropy =     -215.53548177  energy(sigma->0) =     -215.53548177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7701: real time    0.7722
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7430: real time    0.7448
  RMM-DIIS:  cpu time    3.5259: real time    3.5345
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8525
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3970: real time    6.4128

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.6796978E-05  (-0.9338272E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709535 magnetization 

 Broyden mixing:
  rms(total) = 0.92295E-03    rms(broyden)= 0.92261E-03
  rms(prec ) = 0.95668E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3919
  1.3919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05419232
  -Hartree energ DENC   =    -33038.50363012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39386548
  PAW double counting   =     16386.13559219   -16389.53995906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47393489
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548856 eV

  energy without entropy =     -215.53548856  energy(sigma->0) =     -215.53548856


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7692: real time    0.7710
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7436: real time    0.7454
  RMM-DIIS:  cpu time    3.5061: real time    3.5146
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3764: real time    6.3920

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.5709771E-06  (-0.4966100E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709819 magnetization 

 Broyden mixing:
  rms(total) = 0.39938E-03    rms(broyden)= 0.39889E-03
  rms(prec ) = 0.41466E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5792
  0.9653  2.1932

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05419232
  -Hartree energ DENC   =    -33038.52153900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39448186
  PAW double counting   =     16386.49328157   -16389.89811874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45617154
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548799 eV

  energy without entropy =     -215.53548799  energy(sigma->0) =     -215.53548799


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    117(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7642: real time    0.7661
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7444: real time    0.7463
  RMM-DIIS:  cpu time    2.9524: real time    2.9596
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.9473: real time    4.9594

 eigenvalue-minimisations  :   160
 total energy-change (2. order) :-0.2281013E-08  (-0.7669813E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709819 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.05419232
  -Hartree energ DENC   =    -33038.53416875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39484069
  PAW double counting   =     16386.74460969   -16390.14955112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44379634
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548799 eV

  energy without entropy =     -215.53548799  energy(sigma->0) =     -215.53548799


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2714       3 -85.2752       4 -62.1598       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1556       9 -62.1526      10 -62.2114
      11 -62.2141      12 -62.1573      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9721      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9686
      21 -82.9669      22 -82.9300      23 -82.9320      24 -82.9731      25 -82.9671
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5935     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4707      2.00000
      4     -48.3141      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0506      2.00000
     10     -28.8836      2.00000
     11     -28.8773      2.00000
     12     -28.7724      2.00000
     13     -28.7714      2.00000
     14     -28.7642      2.00000
     15     -28.7626      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3666      2.00000
     23     -14.8574      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2825      2.00000
     37     -12.2812      2.00000
     38     -12.1524      2.00000
     39     -12.1497      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9343      2.00000
     44     -11.8222      2.00000
     45     -11.8200      2.00000
     46     -11.7690      2.00000
     47     -11.7671      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3570      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0377      2.00000
     64     -11.0370      2.00000
     65     -10.9308      2.00000
     66     -10.9266      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9700      2.00000
     74      -7.4809      2.00000
     75      -7.2169      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8165      0.00000
     84      -2.8107      0.00000
     85      -2.5876      0.00000
     86      -2.2442      0.00000
     87      -2.2086      0.00000
     88      -2.2063      0.00000
     89      -2.0749      0.00000
     90      -1.9617      0.00000
     91      -1.9573      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7360      0.00000
     96      -1.7284      0.00000
     97      -1.6569      0.00000
     98      -1.6538      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8517: real time    0.8538
    FORLOC:  cpu time    0.1443: real time    0.1447
    FORNL :  cpu time    3.5757: real time    3.5844
    STRESS:  cpu time   11.1548: real time   11.1820
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3174: real time    0.3181
    MIXING:  cpu time    0.0212: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.40653  7906.15225  6710.48420    47.94143   -19.47470   404.80916
  Hartree 11250.55772 11643.56453 10144.39793    73.11821   -57.65850   725.43122
  E(xc)    -741.38620  -743.56885  -741.59608    -0.17267     0.22509    -2.04121
  Local  -21224.36220-21724.36376-18970.44604  -126.21155    83.85634 -1191.14752
  n-local  -353.30846  -347.00744  -352.77471     0.53155    -0.60387     6.07426
  augment   305.53689   311.35365   306.13085     0.45418    -0.61105     5.34957
  Kinetic  2880.94273  2936.27760  2886.21229     4.34996    -5.73110    51.54686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77428    -0.75333    -0.75288     0.01110     0.00222     0.02234
  in kB      -0.14408    -0.14018    -0.14010     0.00207     0.00041     0.00416
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.325E-03 0.174E-02 -.272E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.220E-02 -.134E-02 -.212E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.130E-02 -.738E-05 -.168E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.422E-03 0.633E-03 0.160E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.670E-03 0.360E-04 -.690E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.188E-03 0.868E-03 -.366E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.716E-03 0.357E-03 0.452E-03
   -.786E+02 -.132E+03 0.199E+03   0.665E+02 0.131E+03 -.186E+03   0.120E+02 0.911E+00 -.130E+02   0.182E-03 0.146E-03 -.923E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.422E-03 -.163E-03 -.399E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.781E-03 -.200E-03 -.147E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   0.358E-03 -.385E-03 -.552E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.162E-03 0.298E-03 -.532E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.131E-03 -.583E-04 -.343E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.112E-04 -.335E-04 -.258E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.759E-04 0.123E-03 -.187E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.116E-03 0.823E-03 -.490E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.198E-03 -.459E-04 -.268E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.474E-04 0.186E-03 -.167E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.270E-03 0.115E-03 -.491E-04
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.446E+02   -.306E-02 -.299E-04 0.175E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.551E-04 -.210E-04 -.101E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.647E-03 -.116E-03 -.215E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.350E-03 -.213E-03 -.544E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.101E-03 0.516E-03 -.948E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.106E-03 -.342E-04 -.811E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.164E-03 0.124E-03 -.159E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.823E-04 -.192E-04 0.104E-04
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.142E+01 0.270E+00   0.227E-12 0.512E-12 -.398E-12   -.198E+00 0.142E+01 -.261E+00   0.260E-02 0.329E-02 -.912E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001775     -0.002190     -0.011735
      9.43321     11.41925      9.27415         0.001113     -0.004828     -0.007582
     11.17089     10.08594     11.20853         0.001952     -0.001033     -0.005595
     10.78527      8.42036      8.15802        -0.003677     -0.004631      0.000905
      8.01872      8.65475     10.88428        -0.000934     -0.004914     -0.003315
      9.86849      6.77369     10.15149        -0.004342      0.002275      0.001424
      8.07026      8.11469      8.19945         0.000421     -0.001380      0.003672
     10.86514     11.27777      7.96453        -0.023143      0.002617      0.026212
      8.00020     11.50185     10.58801         0.002279      0.003314     -0.000960
      8.16183     11.64147      7.87079         0.003533     -0.002527      0.004885
      9.95015     13.20856      9.68152        -0.006503     -0.000929     -0.004675
     12.55294      9.92499      9.84746        -0.000982     -0.000141      0.005264
      9.73974     10.27033     12.51300         0.006357      0.002670      0.006010
     12.06613     11.59334     11.95741        -0.000563     -0.002306     -0.000112
     11.92096      8.63025     12.18368         0.001487      0.001401      0.003129
     11.54747      8.22380      7.30798         0.001133     -0.001633     -0.000956
      7.14898      8.59676     11.64736        -0.001303     -0.006883      0.002778
     10.13536      5.70649     10.51851        -0.000275     -0.003616     -0.005967
      7.27000      7.83882      7.40687        -0.006622      0.002263     -0.004591
     11.65352     11.33235      7.11781         0.025967      0.005216     -0.024455
      7.09587     11.68680     11.28807         0.000787      0.002265      0.003389
      7.39607     11.81042      7.01634         0.001150      0.004990      0.000381
     10.24505     14.30657      9.91004        -0.002500      0.003342     -0.002662
     13.48117      9.83841      9.15970         0.003125     -0.002402      0.002931
      9.00598     10.38922     13.40169        -0.001181      0.003915      0.005258
     12.63335     12.48466     12.43570        -0.001070      0.002314      0.000249
     12.38988      7.76207     12.79289         0.005562      0.002832      0.006117
 -----------------------------------------------------------------------------------
    total drift:                               -0.000082     -0.000077      0.000371


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548799 eV

  energy  without entropy=     -215.53548799  energy(sigma->0) =     -215.53548799
 
 d Force =-0.1653359E-05[-0.260E-04, 0.227E-04]  d Energy =-0.1366916E-05-0.286E-06
 d Force =-0.4044929E+00[-0.405E+00,-0.404E+00]  d Ewald  =-0.4044930E+00 0.231E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2360: real time    1.2391


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  58/ 81
  Displacement:        2/  2
  Total:             116/162
    WAVPRE:  cpu time    0.3341: real time    0.3412
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   43.0185: real time   43.1311


--------------------------------------- Iteration    118(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7681: real time    0.7717
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    3.7921: real time    3.8013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    5.8996: real time    5.9157

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.5327554E-05  (-0.2742543E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707949 magnetization 

 Broyden mixing:
  rms(total) = 0.93622E-03    rms(broyden)= 0.93513E-03
  rms(prec ) = 0.95880E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75126092
  -Hartree energ DENC   =    -33038.26688069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39313772
  PAW double counting   =     16386.78723489   -16390.19244825
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40618342
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549332 eV

  energy without entropy =     -215.53549332  energy(sigma->0) =     -215.53549332


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7690: real time    0.7712
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    3.4958: real time    3.5043
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3648: real time    6.3806

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.3125959E-05  (-0.4365613E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707509 magnetization 

 Broyden mixing:
  rms(total) = 0.57818E-03    rms(broyden)= 0.57778E-03
  rms(prec ) = 0.59840E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2877
  1.2877

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75126092
  -Hartree energ DENC   =    -33038.25364766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39250249
  PAW double counting   =     16386.56185425   -16389.96692774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41892422
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549645 eV

  energy without entropy =     -215.53549645  energy(sigma->0) =     -215.53549645


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7731: real time    0.7750
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7380: real time    0.7398
  RMM-DIIS:  cpu time    3.3207: real time    3.3288
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1893: real time    6.2044

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.1110202E-06  (-0.1981924E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707861 magnetization 

 Broyden mixing:
  rms(total) = 0.27974E-03    rms(broyden)= 0.27906E-03
  rms(prec ) = 0.28993E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5337
  0.9423  2.1251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75126092
  -Hartree energ DENC   =    -33038.24153659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39212519
  PAW double counting   =     16386.38914967   -16389.79410480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43077624
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549633 eV

  energy without entropy =     -215.53549633  energy(sigma->0) =     -215.53549633


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7786: real time    0.7805
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7349: real time    0.7367
  RMM-DIIS:  cpu time    2.8888: real time    2.8958
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8506: real time    0.8526
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.7612: real time    5.7752

 eigenvalue-minimisations  :   159
 total energy-change (2. order) :-0.1791195E-06  (-0.4998533E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707536 magnetization 

 Broyden mixing:
  rms(total) = 0.15190E-03    rms(broyden)= 0.15068E-03
  rms(prec ) = 0.16565E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2683
  2.2679  0.9867  0.5504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75126092
  -Hartree energ DENC   =    -33038.23723125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39193157
  PAW double counting   =     16386.25919143   -16389.66379419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43524051
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549651 eV

  energy without entropy =     -215.53549651  energy(sigma->0) =     -215.53549651


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    118(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7794: real time    0.7813
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7388: real time    0.7406
  RMM-DIIS:  cpu time    2.3314: real time    2.3371
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.3370: real time    4.3476

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.2003435E-07  (-0.7742059E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707536 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.75126092
  -Hartree energ DENC   =    -33038.23589037
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39192412
  PAW double counting   =     16386.23499983   -16389.63965111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43652538
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549649 eV

  energy without entropy =     -215.53549649  energy(sigma->0) =     -215.53549649


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2717       3 -85.2753       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1562       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9662
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3144      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7643      2.00000
     15     -28.7612      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7358      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1454      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8170      0.00000
     84      -2.8110      0.00000
     85      -2.5880      0.00000
     86      -2.2444      0.00000
     87      -2.2089      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8524: real time    0.8545
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5755: real time    3.5842
    STRESS:  cpu time   11.1653: real time   11.1925
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3173: real time    0.3181
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.46176  7906.13381  6710.14449    48.13248   -19.63981   404.81333
  Hartree 11250.56483 11643.49773 10144.17491    73.25519   -57.77723   725.35699
  E(xc)    -741.38277  -743.56567  -741.59335    -0.17236     0.22478    -2.04115
  Local  -21224.42655-21724.26706-18969.90895  -126.53325    84.13299 -1191.05409
  n-local  -353.30453  -347.00588  -352.76633     0.53007    -0.60242     6.07124
  augment   305.53779   311.35420   306.13240     0.45436    -0.61067     5.34875
  Kinetic  2880.91829  2936.26341  2886.20315     4.34307    -5.72331    51.55158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79249    -0.75078    -0.77499     0.00955     0.00433     0.04665
  in kB      -0.14747    -0.13971    -0.14421     0.00178     0.00081     0.00868
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.348E-04 -.404E-03 0.144E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.373E-03 0.303E-04 0.697E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.162E-03 -.456E-04 0.276E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.413E-04 -.222E-03 0.403E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.773E-04 -.159E-04 0.102E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.281E-04 -.163E-03 0.643E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.151E-03 -.115E-03 -.922E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.918E+00 -.130E+02   -.189E-03 0.869E-04 0.569E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.305E-04 -.622E-06 0.757E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.162E-03 -.619E-05 0.134E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   -.111E-03 -.389E-04 0.159E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.265E-04 -.943E-04 0.231E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.422E-04 -.588E-05 0.180E-05
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.603E-04 -.950E-04 0.165E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.394E-04 0.424E-04 -.204E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.682E-04 -.283E-03 0.148E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.295E-04 0.912E-06 0.455E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.378E-05 -.299E-04 0.208E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.652E-04 -.711E-04 -.637E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.292E+01 0.445E+02   0.169E-02 0.599E-03 -.587E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.346E-04 -.293E-04 0.204E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.214E-03 -.187E-04 0.505E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.922E-04 0.198E-04 0.182E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.434E-04 -.171E-03 0.301E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.878E-05 -.566E-05 -.885E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.548E-04 -.707E-04 0.364E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.405E-04 0.190E-04 -.207E-04
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.140E+01 0.290E+00   0.568E-13 0.227E-12 -.455E-12   -.193E+00 0.140E+01 -.293E+00   0.135E-03 -.109E-02 0.258E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001827     -0.002000     -0.011496
      9.43321     11.41925      9.27415         0.002021     -0.005970     -0.009643
     11.17089     10.08594     11.20853         0.001663     -0.001119     -0.005644
     10.78527      8.42036      8.15802        -0.003406     -0.004554      0.000570
      8.01872      8.65475     10.88428        -0.001176     -0.005022     -0.003091
      9.86849      6.77369     10.15149        -0.004261      0.002067      0.001483
      8.07026      8.11469      8.19945         0.000138     -0.001551      0.003392
     10.86514     11.27777      7.96453         0.002083      0.006108      0.001621
      8.00020     11.50185     10.58801         0.002243      0.003431     -0.000584
      8.16183     11.64147      7.87079         0.002952     -0.002288      0.004707
      9.95015     13.20856      9.68152        -0.006357     -0.000519     -0.004520
     12.55294      9.92499      9.84746        -0.000631     -0.000130      0.004991
      9.73974     10.27033     12.51300         0.006311      0.002674      0.006273
     12.06613     11.59334     11.95741        -0.000419     -0.002166      0.000003
     11.92096      8.63025     12.18368         0.001545      0.001360      0.003202
     11.54747      8.22380      7.30798         0.001066     -0.001584     -0.000871
      7.14898      8.59676     11.64736        -0.001164     -0.006862      0.002655
     10.13536      5.70649     10.51851        -0.000344     -0.003479     -0.006003
      7.27000      7.83882      7.40687        -0.006527      0.002293     -0.004460
     11.65402     11.33285      7.11781         0.000267      0.002466      0.001841
      7.09587     11.68680     11.28807         0.000796      0.002241      0.003299
      7.39607     11.81042      7.01634         0.001413      0.004889      0.000570
     10.24505     14.30657      9.91004        -0.002546      0.003078     -0.002749
     13.48117      9.83841      9.15970         0.002933     -0.002375      0.003052
      9.00598     10.38922     13.40169        -0.001112      0.003897      0.005129
     12.63335     12.48466     12.43570        -0.001153      0.002204      0.000206
     12.38988      7.76207     12.79289         0.005493      0.002911      0.006067
 -----------------------------------------------------------------------------------
    total drift:                                0.000421      0.000104     -0.000067


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549649 eV

  energy  without entropy=     -215.53549649  energy(sigma->0) =     -215.53549649
 
 d Force = 0.8478951E-05[ 0.137E-05, 0.156E-04]  d Energy = 0.8499297E-05-0.203E-07
 d Force = 0.3029314E+00[ 0.303E+00, 0.303E+00]  d Ewald  = 0.3029314E+00-0.158E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2508: real time    1.2539


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  59/ 81
  Displacement:        1/  2
  Total:             117/162
    WAVPRE:  cpu time    0.3229: real time    0.3429
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2695: real time    0.2702
     LOOP+:  cpu time   47.8809: real time   48.0290


--------------------------------------- Iteration    119(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7812: real time    0.7847
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.6993: real time    3.7083
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8479: real time    0.8499
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8171: real time    5.8329

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.8241514E-05  (-0.5488711E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707949 magnetization 

 Broyden mixing:
  rms(total) = 0.91202E-03    rms(broyden)= 0.91074E-03
  rms(prec ) = 0.93716E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95254924
  -Hartree energ DENC   =    -33038.43251548
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39223355
  PAW double counting   =     16386.21901689   -16389.62365491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44150309
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548827 eV

  energy without entropy =     -215.53548827  energy(sigma->0) =     -215.53548827


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7805: real time    0.7825
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7413: real time    0.7431
  RMM-DIIS:  cpu time    3.5625: real time    3.5712
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4424: real time    6.4582

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4288602E-05  (-0.5457235E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707687 magnetization 

 Broyden mixing:
  rms(total) = 0.59079E-03    rms(broyden)= 0.59041E-03
  rms(prec ) = 0.60892E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5096
  1.5096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95254924
  -Hartree energ DENC   =    -33038.43581601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39228595
  PAW double counting   =     16386.25067148   -16389.65525780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43831093
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549256 eV

  energy without entropy =     -215.53549256  energy(sigma->0) =     -215.53549256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7793: real time    0.7812
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7399: real time    0.7417
  RMM-DIIS:  cpu time    3.3165: real time    3.3246
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.1938: real time    6.2089

 eigenvalue-minimisations  :   177
 total energy-change (2. order) :-0.8553980E-07  (-0.2564675E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708198 magnetization 

 Broyden mixing:
  rms(total) = 0.23548E-03    rms(broyden)= 0.23469E-03
  rms(prec ) = 0.24206E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6933
  0.9865  2.4000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95254924
  -Hartree energ DENC   =    -33038.43568208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39229331
  PAW double counting   =     16386.26780483   -16389.67274770
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43809577
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549265 eV

  energy without entropy =     -215.53549265  energy(sigma->0) =     -215.53549265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7757: real time    0.7776
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7416: real time    0.7434
  RMM-DIIS:  cpu time    2.7131: real time    2.7197
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.5882: real time    5.6019

 eigenvalue-minimisations  :   145
 total energy-change (2. order) :-0.1251501E-06  (-0.3502388E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707413 magnetization 

 Broyden mixing:
  rms(total) = 0.79367E-04    rms(broyden)= 0.77032E-04
  rms(prec ) = 0.84059E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3343
  2.3772  0.9852  0.6406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95254924
  -Hartree energ DENC   =    -33038.44089709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39233093
  PAW double counting   =     16386.28872987   -16389.69352892
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43306231
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549277 eV

  energy without entropy =     -215.53549277  energy(sigma->0) =     -215.53549277


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    119(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7764: real time    0.7783
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    2.2933: real time    2.2989
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2959: real time    4.3063

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.3235982E-07  (-0.3572726E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707413 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95254924
  -Hartree energ DENC   =    -33038.43837735
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39231748
  PAW double counting   =     16386.28522442   -16389.69023523
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43535681
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549274 eV

  energy without entropy =     -215.53549274  energy(sigma->0) =     -215.53549274


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2718       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1561       9 -62.1528      10 -62.2117
      11 -62.2145      12 -62.1572      13 -62.1577      14 -62.2091      15 -62.2175
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9665
      21 -82.9671      22 -82.9302      23 -82.9323      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0602      2.00000
      9     -48.0509      2.00000
     10     -28.8824      2.00000
     11     -28.8769      2.00000
     12     -28.7723      2.00000
     13     -28.7694      2.00000
     14     -28.7642      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8168      0.00000
     84      -2.8108      0.00000
     85      -2.5878      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0753      0.00000
     90      -1.9619      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7287      0.00000
     97      -1.6571      0.00000
     98      -1.6543      0.00000
     99      -1.5714      0.00000
    100      -1.4662      0.00000
    101      -1.3163      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8519: real time    0.8540
    FORLOC:  cpu time    0.1443: real time    0.1446
    FORNL :  cpu time    3.5766: real time    3.5853
    STRESS:  cpu time   11.1598: real time   11.1870
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.56437  7906.04976  6710.32721    47.84906   -19.28973   404.79351
  Hartree 11250.66967 11643.43139 10144.34169    73.09268   -57.54969   725.35426
  E(xc)    -741.38316  -743.56613  -741.59370    -0.17297     0.22542    -2.04119
  Local  -21224.63064-21724.12183-18970.25471  -126.10455    83.57493 -1191.03742
  n-local  -353.30486  -347.00440  -352.76713     0.53347    -0.60590     6.07184
  augment   305.53774   311.35459   306.13242     0.45454    -0.61141     5.34927
  Kinetic  2880.91761  2936.26837  2886.20348     4.35735    -5.73996    51.55391
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79058    -0.74957    -0.77204     0.00958     0.00367     0.04418
  in kB      -0.14711    -0.13948    -0.14366     0.00178     0.00068     0.00822
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.251E-04 0.455E-04 -.139E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.174E-03 0.210E-03 -.207E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   0.120E-03 0.214E-03 0.137E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.870E-04 0.110E-03 -.102E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.115E-03 0.244E-04 0.890E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.156E-04 -.130E-03 0.347E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.108E-03 -.154E-04 -.111E-03
   -.786E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.903E+00 -.130E+02   0.912E-04 -.402E-03 -.960E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.156E-04 0.520E-04 -.124E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.131E-04 0.326E-04 -.352E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   0.155E-04 0.523E-04 -.275E-04
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   0.143E-04 0.660E-04 -.988E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.285E-04 0.377E-04 0.431E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.293E-04 0.698E-04 0.503E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.423E-04 -.260E-04 0.459E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.566E-04 0.120E-03 -.660E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.813E-04 0.207E-04 0.509E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.417E-05 -.696E-04 0.762E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.567E-04 0.515E-05 -.514E-04
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.286E+01 0.445E+02   -.236E-03 -.168E-02 0.783E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.238E-04 0.100E-03 -.120E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.109E-04 0.397E-04 -.406E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.366E-04 0.621E-04 -.485E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.127E-04 0.885E-04 -.671E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.158E-04 0.369E-04 0.193E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.609E-05 0.402E-04 -.225E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.279E-04 -.105E-04 0.313E-04
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.144E+01 0.288E+00   0.398E-12 0.512E-12 -.284E-12   -.197E+00 0.144E+01 -.288E+00   0.257E-04 -.905E-03 -.778E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001747     -0.002005     -0.011576
      9.43321     11.41925      9.27415         0.002187     -0.003749     -0.009779
     11.17089     10.08594     11.20853         0.001708     -0.001112     -0.005698
     10.78527      8.42036      8.15802        -0.003411     -0.004760      0.000582
      8.01872      8.65475     10.88428        -0.001027     -0.005008     -0.003210
      9.86849      6.77369     10.15149        -0.004344      0.002111      0.001452
      8.07026      8.11469      8.19945         0.000274     -0.001496      0.003515
     10.86514     11.27777      7.96453        -0.000865      0.001750      0.004778
      8.00020     11.50185     10.58801         0.002142      0.003080     -0.000581
      8.16183     11.64147      7.87079         0.002878     -0.002524      0.004697
      9.95015     13.20856      9.68152        -0.006523     -0.000414     -0.004241
     12.55294      9.92499      9.84746        -0.000586     -0.000188      0.005068
      9.73974     10.27033     12.51300         0.006333      0.002630      0.006194
     12.06613     11.59334     11.95741        -0.000432     -0.002234     -0.000004
     11.92096      8.63025     12.18368         0.001544      0.001393      0.003215
     11.54747      8.22380      7.30798         0.000944     -0.001635     -0.000728
      7.14898      8.59676     11.64736        -0.001252     -0.006865      0.002721
     10.13536      5.70649     10.51851        -0.000304     -0.003513     -0.005990
      7.27000      7.83882      7.40687        -0.006585      0.002283     -0.004530
     11.65402     11.33185      7.11781         0.003197      0.005323     -0.001507
      7.09587     11.68680     11.28807         0.000861      0.002309      0.003273
      7.39607     11.81042      7.01634         0.001418      0.004947      0.000564
     10.24505     14.30657      9.91004        -0.002533      0.003035     -0.002801
     13.48117      9.83841      9.15970         0.002894     -0.002407      0.003132
      9.00598     10.38922     13.40169        -0.001144      0.003913      0.005174
     12.63335     12.48466     12.43570        -0.001130      0.002252      0.000216
     12.38988      7.76207     12.79289         0.005505      0.002885      0.006065
 -----------------------------------------------------------------------------------
    total drift:                                0.000281      0.000041      0.000127


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549274 eV

  energy  without entropy=     -215.53549274  energy(sigma->0) =     -215.53549274
 
 d Force =-0.3894738E-05[-0.532E-05,-0.247E-05]  d Energy =-0.3754547E-05-0.140E-06
 d Force =-0.2012883E+00[-0.201E+00,-0.201E+00]  d Ewald  =-0.2012883E+00 0.551E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2485: real time    1.2515


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  59/ 81
  Displacement:        2/  2
  Total:             118/162
    WAVPRE:  cpu time    0.3294: real time    0.3398
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2686: real time    0.2692
     LOOP+:  cpu time   47.6656: real time   47.8252


--------------------------------------- Iteration    120(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7806: real time    0.7840
    SETDIJ:  cpu time    0.4689: real time    0.4700
     EDDAV:  cpu time    3.7029: real time    3.7120
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8526: real time    0.8546
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    5.8256: real time    5.8413

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7597417E-05  (-0.2741430E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709815 magnetization 

 Broyden mixing:
  rms(total) = 0.89756E-03    rms(broyden)= 0.89643E-03
  rms(prec ) = 0.91857E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14775297
  -Hartree energ DENC   =    -33038.59816006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39385822
  PAW double counting   =     16386.28727760   -16389.69228966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47230976
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548517 eV

  energy without entropy =     -215.53548517  energy(sigma->0) =     -215.53548517


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7754: real time    0.7777
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7441: real time    0.7460
  RMM-DIIS:  cpu time    3.5351: real time    3.5437
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8509: real time    0.8530
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4130: real time    6.4290

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3219411E-05  (-0.4075846E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709606 magnetization 

 Broyden mixing:
  rms(total) = 0.56526E-03    rms(broyden)= 0.56486E-03
  rms(prec ) = 0.58450E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3304
  1.3304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14775297
  -Hartree energ DENC   =    -33038.61321315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39447029
  PAW double counting   =     16386.50295806   -16389.90790176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45794032
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548839 eV

  energy without entropy =     -215.53548839  energy(sigma->0) =     -215.53548839


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7705: real time    0.7724
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    3.2871: real time    3.2951
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1582: real time    6.1732

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1668450E-06  (-0.1894849E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709823 magnetization 

 Broyden mixing:
  rms(total) = 0.26133E-03    rms(broyden)= 0.26061E-03
  rms(prec ) = 0.27081E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5817
  0.9760  2.1874

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14775297
  -Hartree energ DENC   =    -33038.62185456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39479769
  PAW double counting   =     16386.67816524   -16390.08336507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44937002
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548823 eV

  energy without entropy =     -215.53548823  energy(sigma->0) =     -215.53548823


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    120(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7701
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    2.7718: real time    2.7785
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.7685: real time    4.7801

 eigenvalue-minimisations  :   149
 total energy-change (2. order) : 0.4435424E-07  (-0.3560483E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709823 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14775297
  -Hartree energ DENC   =    -33038.62971134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39499131
  PAW double counting   =     16386.81796474   -16390.22313935
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44173203
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548818 eV

  energy without entropy =     -215.53548818  energy(sigma->0) =     -215.53548818


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2712       3 -85.2751       4 -62.1597       5 -62.1577
       6 -62.2168       7 -62.2188       8 -62.1560       9 -62.1526      10 -62.2115
      11 -62.2141      12 -62.1571      13 -62.1575      14 -62.2090      15 -62.2173
      16 -82.9721      17 -82.9707      18 -82.9353      19 -82.9365      20 -82.9690
      21 -82.9669      22 -82.9301      23 -82.9320      24 -82.9730      25 -82.9670
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0214     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4706      2.00000
      4     -48.3141      2.00000
      5     -48.3109      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0601      2.00000
      9     -48.0505      2.00000
     10     -28.8838      2.00000
     11     -28.8773      2.00000
     12     -28.7723      2.00000
     13     -28.7717      2.00000
     14     -28.7642      2.00000
     15     -28.7627      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7298      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8574      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2603      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4632      2.00000
     35     -12.4462      2.00000
     36     -12.2825      2.00000
     37     -12.2812      2.00000
     38     -12.1524      2.00000
     39     -12.1498      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9344      2.00000
     44     -11.8221      2.00000
     45     -11.8200      2.00000
     46     -11.7690      2.00000
     47     -11.7671      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3179      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0377      2.00000
     64     -11.0371      2.00000
     65     -10.9308      2.00000
     66     -10.9266      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9700      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1451      2.00000
     81      -6.1163      2.00000
     82      -3.4000      0.00000
     83      -2.8165      0.00000
     84      -2.8105      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2063      0.00000
     89      -2.0749      0.00000
     90      -1.9617      0.00000
     91      -1.9572      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7284      0.00000
     97      -1.6569      0.00000
     98      -1.6537      0.00000
     99      -1.5713      0.00000
    100      -1.4659      0.00000
    101      -1.3161      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8515: real time    0.8536
    FORLOC:  cpu time    0.1439: real time    0.1443
    FORNL :  cpu time    3.5742: real time    3.5829
    STRESS:  cpu time   11.1702: real time   11.1974
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3167: real time    0.3175
    MIXING:  cpu time    0.0212: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.80323  7906.21247  6710.12084    48.00068   -19.45550   404.75741
  Hartree 11250.82712 11643.62778 10144.16244    73.17401   -57.63674   725.38830
  E(xc)    -741.38566  -743.56896  -741.59683    -0.17264     0.22509    -2.04124
  Local  -21225.00824-21724.48823-18969.86436  -126.32603    83.81608 -1191.05598
  n-local  -353.31210  -347.00790  -352.77120     0.53108    -0.60412     6.07513
  augment   305.53643   311.35429   306.13129     0.45420    -0.61103     5.34968
  Kinetic  2880.92829  2936.27947  2886.22842     4.34939    -5.73202    51.54873
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77225    -0.75239    -0.75071     0.01069     0.00176     0.02203
  in kB      -0.14370    -0.14001    -0.13969     0.00199     0.00033     0.00410
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.896E-04 0.216E-02 -.262E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.164E-02 -.160E-03 -.748E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.565E-01 -.178E+01   -.943E-03 0.141E-02 -.146E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.274E-03 0.424E-03 -.425E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.102E-03 0.223E-03 0.724E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.796E-04 -.340E-03 0.613E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.171E-03 0.104E-03 -.324E-03
   -.784E+02 -.132E+03 0.199E+03   0.664E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.416E-03 0.465E-03 0.487E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.100E-02 -.562E-04 -.860E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.113E-02 -.178E-03 0.702E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.394E-04 -.133E-02 -.502E-03
   -.250E+03 0.695E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.277E-03 0.369E-03 -.233E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.142E-03 0.132E-03 -.352E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.195E-03 -.104E-03 -.325E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.368E-04 0.205E-03 -.113E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.219E-03 0.488E-03 -.499E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.383E-04 0.639E-04 -.927E-05
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.400E-04 -.276E-03 0.159E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.197E-04 0.608E-04 -.208E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.415E+02 -.289E+01 0.445E+02   -.117E-02 0.761E-03 0.174E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.329E-03 0.209E-05 -.308E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.619E-03 -.512E-04 0.106E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.108E-03 -.586E-03 -.371E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.718E-04 0.385E-03 -.506E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.528E-04 0.789E-04 -.841E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.336E-04 -.628E-06 -.189E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.785E-04 -.765E-05 0.461E-04
 -----------------------------------------------------------------------------------------------
   0.220E+00 -.142E+01 0.287E+00   0.341E-12 0.171E-12 -.625E-12   -.223E+00 0.142E+01 -.282E+00   0.230E-02 0.424E-02 -.455E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001757     -0.002173     -0.011761
      9.43321     11.41925      9.27415         0.000180     -0.004853     -0.008900
     11.17089     10.08594     11.20853         0.001939     -0.001077     -0.005666
     10.78527      8.42036      8.15802        -0.003752     -0.004611      0.000977
      8.01872      8.65475     10.88428        -0.000936     -0.004892     -0.003279
      9.86849      6.77369     10.15149        -0.004305      0.002170      0.001479
      8.07026      8.11469      8.19945         0.000338     -0.001408      0.003601
     10.86514     11.27777      7.96453        -0.022702      0.002531      0.030132
      8.00020     11.50185     10.58801         0.002443      0.003360     -0.000689
      8.16183     11.64147      7.87079         0.003319     -0.002428      0.005054
      9.95015     13.20856      9.68152        -0.006405     -0.001040     -0.004630
     12.55294      9.92499      9.84746        -0.000924     -0.000196      0.005371
      9.73974     10.27033     12.51300         0.006388      0.002678      0.006004
     12.06613     11.59334     11.95741        -0.000603     -0.002348     -0.000149
     11.92096      8.63025     12.18368         0.001500      0.001406      0.003184
     11.54747      8.22380      7.30798         0.001187     -0.001644     -0.001017
      7.14898      8.59676     11.64736        -0.001290     -0.006897      0.002746
     10.13536      5.70649     10.51851        -0.000296     -0.003590     -0.005995
      7.27000      7.83882      7.40687        -0.006628      0.002253     -0.004592
     11.65402     11.33235      7.11831         0.026469      0.005535     -0.027421
      7.09587     11.68680     11.28807         0.000779      0.002249      0.003300
      7.39607     11.81042      7.01634         0.001187      0.004951      0.000362
     10.24505     14.30657      9.91004        -0.002510      0.003365     -0.002682
     13.48117      9.83841      9.15970         0.003082     -0.002398      0.002967
      9.00598     10.38922     13.40169        -0.001196      0.003906      0.005250
     12.63335     12.48466     12.43570        -0.001060      0.002329      0.000255
     12.38988      7.76207     12.79289         0.005553      0.002821      0.006098
 -----------------------------------------------------------------------------------
    total drift:                                0.000154      0.000104      0.000507


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548818 eV

  energy  without entropy=     -215.53548818  energy(sigma->0) =     -215.53548818
 
 d Force =-0.4517284E-05[-0.109E-04, 0.191E-05]  d Energy =-0.4556845E-05 0.396E-07
 d Force =-0.1952037E+00[-0.195E+00,-0.195E+00]  d Ewald  =-0.1952037E+00 0.160E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2383: real time    1.2413


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  60/ 81
  Displacement:        1/  2
  Total:             119/162
    WAVPRE:  cpu time    0.3158: real time    0.3638
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   42.4756: real time   42.6295


--------------------------------------- Iteration    121(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7700: real time    0.7726
    SETDIJ:  cpu time    0.4688: real time    0.4700
     EDDAV:  cpu time    3.7044: real time    3.7135
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8479: real time    0.8500
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8111: real time    5.8261

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.6281345E-05  (-0.5550876E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706074 magnetization 

 Broyden mixing:
  rms(total) = 0.16438E-02    rms(broyden)= 0.16423E-02
  rms(prec ) = 0.16802E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55616556
  -Hartree energ DENC   =    -33038.11329123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39163726
  PAW double counting   =     16386.83525292   -16390.24058462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36304736
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548195 eV

  energy without entropy =     -215.53548195  energy(sigma->0) =     -215.53548195


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7752: real time    0.7774
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    3.5422: real time    3.5508
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4165: real time    6.4324

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.6703442E-05  (-0.9854825E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705919 magnetization 

 Broyden mixing:
  rms(total) = 0.96409E-03    rms(broyden)= 0.96377E-03
  rms(prec ) = 0.99962E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4175
  1.4175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55616556
  -Hartree energ DENC   =    -33038.08233708
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39035902
  PAW double counting   =     16386.36075595   -16389.76617682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39264079
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548865 eV

  energy without entropy =     -215.53548865  energy(sigma->0) =     -215.53548865


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7803: real time    0.7822
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7433: real time    0.7451
  RMM-DIIS:  cpu time    3.4945: real time    3.5031
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8505: real time    0.8525
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3768: real time    6.3924

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.9731630E-06  (-0.5385159E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705817 magnetization 

 Broyden mixing:
  rms(total) = 0.39962E-03    rms(broyden)= 0.39911E-03
  rms(prec ) = 0.41730E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5379
  0.9459  2.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55616556
  -Hartree energ DENC   =    -33038.06042590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38959762
  PAW double counting   =     16385.97546444   -16389.38027096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41440396
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548768 eV

  energy without entropy =     -215.53548768  energy(sigma->0) =     -215.53548768


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7712: real time    0.7731
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.0441: real time    3.0515
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.9161: real time    5.9305

 eigenvalue-minimisations  :   162
 total energy-change (2. order) : 0.2710440E-06  (-0.8236881E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706266 magnetization 

 Broyden mixing:
  rms(total) = 0.15740E-03    rms(broyden)= 0.15623E-03
  rms(prec ) = 0.17031E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3576
  2.2985  0.8871  0.8871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55616556
  -Hartree energ DENC   =    -33038.04845684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38928282
  PAW double counting   =     16385.73324898   -16389.13781106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42630238
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548740 eV

  energy without entropy =     -215.53548740  energy(sigma->0) =     -215.53548740


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    121(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7698
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7446: real time    0.7464
  RMM-DIIS:  cpu time    2.4159: real time    2.4218
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4161: real time    4.4268

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.9943324E-07  (-0.1304900E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706266 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55616556
  -Hartree energ DENC   =    -33038.04967465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38929552
  PAW double counting   =     16385.68433167   -16389.08865246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42533846
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548731 eV

  energy without entropy =     -215.53548731  energy(sigma->0) =     -215.53548731


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2723       3 -85.2754       4 -62.1597       5 -62.1581
       6 -62.2171       7 -62.2191       8 -62.1561       9 -62.1530      10 -62.2120
      11 -62.2147      12 -62.1572      13 -62.1579      14 -62.2093      15 -62.2177
      16 -82.9720      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9638
      21 -82.9672      22 -82.9304      23 -82.9324      24 -82.9730      25 -82.9674
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4713      2.00000
      4     -48.3144      2.00000
      5     -48.3116      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0603      2.00000
      9     -48.0512      2.00000
     10     -28.8813      2.00000
     11     -28.8761      2.00000
     12     -28.7724      2.00000
     13     -28.7678      2.00000
     14     -28.7644      2.00000
     15     -28.7588      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7301      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4452      2.00000
     36     -12.2826      2.00000
     37     -12.2804      2.00000
     38     -12.1521      2.00000
     39     -12.1487      2.00000
     40     -12.1457      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9337      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5786      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0373      2.00000
     64     -11.0358      2.00000
     65     -10.9302      2.00000
     66     -10.9249      2.00000
     67     -10.6708      2.00000
     68      -9.9769      2.00000
     69      -9.9669      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8173      0.00000
     84      -2.8114      0.00000
     85      -2.5884      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2071      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8712      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7362      0.00000
     96      -1.7291      0.00000
     97      -1.6573      0.00000
     98      -1.6548      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.844   1.488   0.172  -1.217  13.029  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.552   0.000   2.524
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.533   0.000   5.145
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8517: real time    0.8538
    FORLOC:  cpu time    0.1441: real time    0.1444
    FORNL :  cpu time    3.5762: real time    3.5849
    STRESS:  cpu time   11.1619: real time   11.1891
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.22315  7905.97097  6710.35084    47.98086   -19.47406   404.84938
  Hartree 11250.39964 11643.29223 10144.34646    73.17354   -57.69035   725.32215
  E(xc)    -741.38035  -743.56292  -741.59029    -0.17269     0.22512    -2.04110
  Local  -21224.04451-21723.89440-18970.29458  -126.31127    83.89210 -1191.03458
  n-local  -353.29721  -347.00234  -352.76216     0.53244    -0.60420     6.06792
  augment   305.53788   311.35323   306.13225     0.45468    -0.61102     5.34834
  Kinetic  2880.90866  2936.25307  2886.17905     4.35085    -5.73111    51.55652
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81405    -0.75148    -0.79973     0.00842     0.00646     0.06863
  in kB      -0.15148    -0.13984    -0.14882     0.00157     0.00120     0.01277
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.433E-03 -.639E-03 0.929E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.208E+01 0.102E+01   -.751E-03 -.138E-02 0.123E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.555E-01 -.178E+01   -.268E-03 -.155E-02 0.307E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.625E-03 -.361E-03 0.907E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.569E-03 -.135E-03 -.425E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.159E-03 0.854E-03 -.163E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.514E-03 0.736E-04 0.710E-03
   -.787E+02 -.132E+03 0.200E+03   0.667E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.659E-03 -.521E-03 0.659E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.541E-03 -.137E-03 0.517E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.793E-03 -.859E-05 -.172E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   -.122E-03 0.697E-03 0.503E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.250E-03 -.403E-03 0.644E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.197E-03 -.212E-03 -.166E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.144E-03 -.345E-03 0.667E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.262E-03 0.193E-03 -.244E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.409E-03 -.646E-03 0.802E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.233E-03 -.317E-04 -.138E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.473E-04 0.398E-03 -.217E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.947E-04 -.161E-04 0.343E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.591E+03   -.414E+02 -.289E+01 0.445E+02   0.103E-02 -.650E-03 -.191E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.113E-03 -.116E-03 0.162E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.665E-03 -.318E-04 0.775E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.207E-03 0.465E-03 0.504E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.116E-03 -.529E-03 0.842E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.530E-04 -.118E-03 -.845E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.892E-04 -.134E-03 0.137E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.170E-03 0.921E-04 -.148E-03
 -----------------------------------------------------------------------------------------------
   0.171E+00 -.142E+01 0.292E+00   0.455E-12 0.114E-12 -.227E-12   -.167E+00 0.143E+01 -.298E+00   -.327E-02 -.520E-02 0.587E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001857     -0.001923     -0.011339
      9.43321     11.41925      9.27415         0.004031     -0.004742     -0.010619
     11.17089     10.08594     11.20853         0.001483     -0.001163     -0.005605
     10.78527      8.42036      8.15802        -0.003128     -0.004670      0.000255
      8.01872      8.65475     10.88428        -0.001165     -0.005120     -0.003109
      9.86849      6.77369     10.15149        -0.004342      0.002185      0.001382
      8.07026      8.11469      8.19945         0.000218     -0.001612      0.003446
     10.86514     11.27777      7.96453         0.023832      0.005400     -0.023740
      8.00020     11.50185     10.58801         0.001961      0.003136     -0.000511
      8.16183     11.64147      7.87079         0.002562     -0.002427      0.004392
      9.95015     13.20856      9.68152        -0.006477      0.000027     -0.004146
     12.55294      9.92499      9.84746        -0.000331     -0.000130      0.004689
      9.73974     10.27033     12.51300         0.006278      0.002619      0.006396
     12.06613     11.59334     11.95741        -0.000289     -0.002119      0.000107
     11.92096      8.63025     12.18368         0.001556      0.001397      0.003174
     11.54747      8.22380      7.30798         0.000823     -0.001598     -0.000600
      7.14898      8.59676     11.64736        -0.001133     -0.006843      0.002632
     10.13536      5.70649     10.51851        -0.000338     -0.003451     -0.005985
      7.27000      7.83882      7.40687        -0.006512      0.002316     -0.004433
     11.65402     11.33235      7.11731        -0.023069      0.002186      0.027958
      7.09587     11.68680     11.28807         0.000889      0.002280      0.003290
      7.39607     11.81042      7.01634         0.001638      0.004889      0.000749
     10.24505     14.30657      9.91004        -0.002560      0.002761     -0.002880
     13.48117      9.83841      9.15970         0.002751     -0.002388      0.003228
      9.00598     10.38922     13.40169        -0.001065      0.003890      0.005056
     12.63335     12.48466     12.43570        -0.001209      0.002145      0.000172
     12.38988      7.76207     12.79289         0.005452      0.002956      0.006042
 -----------------------------------------------------------------------------------
    total drift:                                0.000460      0.000219     -0.000309


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548731 eV

  energy  without entropy=     -215.53548731  energy(sigma->0) =     -215.53548731
 
 d Force =-0.2687373E-06[-0.280E-04, 0.274E-04]  d Energy =-0.8771894E-06 0.608E-06
 d Force = 0.5915874E+00[ 0.591E+00, 0.592E+00]  d Ewald  = 0.5915874E+00-0.142E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2367: real time    1.2397


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  60/ 81
  Displacement:        2/  2
  Total:             120/162
    WAVPRE:  cpu time    0.3371: real time    0.3398
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2701: real time    0.2708
     LOOP+:  cpu time   48.2617: real time   48.3831


--------------------------------------- Iteration    122(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7663: real time    0.7748
    SETDIJ:  cpu time    0.4685: real time    0.4697
     EDDAV:  cpu time    3.7057: real time    3.7148
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8550
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    5.8142: real time    5.8350

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4689155E-05  (-0.2766471E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710040 magnetization 

 Broyden mixing:
  rms(total) = 0.12375E-02    rms(broyden)= 0.12365E-02
  rms(prec ) = 0.12630E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15255314
  -Hartree energ DENC   =    -33038.56612291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39278104
  PAW double counting   =     16385.65735476   -16389.06170382
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50873045
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548272 eV

  energy without entropy =     -215.53548272  energy(sigma->0) =     -215.53548272


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7635: real time    0.7682
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    3.5385: real time    3.5471
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4005: real time    6.4189

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.5142112E-05  (-0.6196453E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709527 magnetization 

 Broyden mixing:
  rms(total) = 0.71077E-03    rms(broyden)= 0.71035E-03
  rms(prec ) = 0.73817E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1837
  1.1837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15255314
  -Hartree energ DENC   =    -33038.60104197
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39423915
  PAW double counting   =     16386.15582857   -16389.56001135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47544091
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548786 eV

  energy without entropy =     -215.53548786  energy(sigma->0) =     -215.53548786


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7668
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7413: real time    0.7431
  RMM-DIIS:  cpu time    3.4633: real time    3.4717
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3274: real time    6.3428

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.4385547E-06  (-0.2506973E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710157 magnetization 

 Broyden mixing:
  rms(total) = 0.36995E-03    rms(broyden)= 0.36943E-03
  rms(prec ) = 0.38364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5658
  0.9778  2.1538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15255314
  -Hartree energ DENC   =    -33038.61638074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39472556
  PAW double counting   =     16386.48204393   -16389.88682197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45999286
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548742 eV

  energy without entropy =     -215.53548742  energy(sigma->0) =     -215.53548742


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7684
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7400: real time    0.7418
  RMM-DIIS:  cpu time    2.9708: real time    2.9780
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.8354: real time    5.8497

 eigenvalue-minimisations  :   165
 total energy-change (2. order) :-0.1373883E-06  (-0.7909820E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709146 magnetization 

 Broyden mixing:
  rms(total) = 0.14275E-03    rms(broyden)= 0.14146E-03
  rms(prec ) = 0.15614E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3233
  2.3157  0.9003  0.7539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15255314
  -Hartree energ DENC   =    -33038.63551612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39523737
  PAW double counting   =     16386.81399276   -16390.21894604
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44119417
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548756 eV

  energy without entropy =     -215.53548756  energy(sigma->0) =     -215.53548756


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    122(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7687
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    2.4722: real time    2.4782
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.4677: real time    4.4786

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.7874041E-07  (-0.9617221E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709146 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.15255314
  -Hartree energ DENC   =    -33038.63213365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39522858
  PAW double counting   =     16386.85325546   -16390.25859621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44418031
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548748 eV

  energy without entropy =     -215.53548748  energy(sigma->0) =     -215.53548748


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2715       3 -85.2751       4 -62.1596       5 -62.1579
       6 -62.2168       7 -62.2188       8 -62.1556       9 -62.1529      10 -62.2114
      11 -62.2141      12 -62.1570      13 -62.1576      14 -62.2090      15 -62.2173
      16 -82.9719      17 -82.9709      18 -82.9353      19 -82.9365      20 -82.9660
      21 -82.9699      22 -82.9300      23 -82.9319      24 -82.9728      25 -82.9672
      26 -82.9286      27 -82.9343
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4707      2.00000
      4     -48.3141      2.00000
      5     -48.3110      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0506      2.00000
     10     -28.8832      2.00000
     11     -28.8780      2.00000
     12     -28.7723      2.00000
     13     -28.7716      2.00000
     14     -28.7643      2.00000
     15     -28.7630      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7357      2.00000
     19     -28.7298      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8574      2.00000
     24     -14.8546      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2603      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4632      2.00000
     35     -12.4462      2.00000
     36     -12.2825      2.00000
     37     -12.2812      2.00000
     38     -12.1525      2.00000
     39     -12.1497      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9344      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7690      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3570      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3179      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0726      2.00000
     63     -11.0377      2.00000
     64     -11.0370      2.00000
     65     -10.9308      2.00000
     66     -10.9267      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1163      2.00000
     82      -3.4000      0.00000
     83      -2.8165      0.00000
     84      -2.8105      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2083      0.00000
     88      -2.2063      0.00000
     89      -2.0749      0.00000
     90      -1.9617      0.00000
     91      -1.9572      0.00000
     92      -1.8707      0.00000
     93      -1.8597      0.00000
     94      -1.7959      0.00000
     95      -1.7359      0.00000
     96      -1.7284      0.00000
     97      -1.6569      0.00000
     98      -1.6537      0.00000
     99      -1.5713      0.00000
    100      -1.4659      0.00000
    101      -1.3161      0.00000
    102      -1.1890      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.554   0.000   2.526
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.146
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8509: real time    0.8530
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5750: real time    3.5838
    STRESS:  cpu time   11.1645: real time   11.1917
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.42279  7906.22240  6710.49615    47.99034   -19.43004   404.73310
  Hartree 11250.53410 11643.64005 10144.46622    73.20565   -57.65727   725.37421
  E(xc)    -741.38648  -743.56919  -741.59652    -0.17271     0.22518    -2.04129
  Local  -21224.34028-21724.50679-18970.53239  -126.35694    83.82037 -1191.01912
  n-local  -353.31042  -347.00846  -352.77354     0.53261    -0.60555     6.07531
  augment   305.53757   311.35525   306.13234     0.45464    -0.61142     5.34963
  Kinetic  2880.94282  2936.27874  2886.21409     4.34939    -5.73283    51.54926
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76120    -0.74931    -0.75495     0.00298     0.00844     0.02109
  in kB      -0.14165    -0.13943    -0.14048     0.00055     0.00157     0.00393
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.244E-03 -.732E-04 -.696E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.558E-03 0.680E-03 -.343E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.564E-01 -.177E+01   0.169E-04 0.177E-03 0.100E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.623E-04 0.114E-03 -.131E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.225E-03 0.208E-03 0.720E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.316E-04 -.110E-04 -.122E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.934E-04 0.440E-04 -.223E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.673E-03 0.133E-03 -.507E-03
   0.192E+03 -.153E+03 -.516E+02   -.178E+03 0.150E+03 0.410E+02   -.139E+02 0.288E+01 0.106E+02   -.778E-03 0.332E-03 0.701E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.334E-03 0.133E-03 -.180E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   -.432E-04 0.348E-03 0.951E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.262E-04 0.118E-03 -.192E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.284E-03 0.187E-03 0.288E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.256E-04 0.849E-04 -.752E-08
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.585E-05 0.105E-04 0.130E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.919E-04 0.192E-03 -.193E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.343E-03 0.380E-03 0.809E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.303E-04 -.343E-04 -.161E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.108E-03 0.529E-04 -.681E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.631E-03 0.178E-03 0.171E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.977E+01 -.368E+02   0.152E-02 0.198E-03 -.550E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.115E-03 0.990E-04 0.130E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.182E-03 -.141E-04 0.281E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.317E-04 0.164E-03 -.274E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.452E-03 0.311E-03 -.230E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.136E-04 0.852E-04 0.232E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.270E-04 0.503E-05 0.287E-04
 -----------------------------------------------------------------------------------------------
   0.186E+00 -.142E+01 0.315E+00   0.341E-12 0.341E-12 -.284E-12   -.183E+00 0.141E+01 -.315E+00   -.203E-02 0.410E-02 0.802E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002019     -0.002081     -0.011516
      9.43321     11.41925      9.27415         0.003089     -0.005264     -0.011442
     11.17089     10.08594     11.20853         0.001635     -0.001023     -0.005426
     10.78527      8.42036      8.15802        -0.003450     -0.004557      0.000665
      8.01872      8.65475     10.88428        -0.000627     -0.005047     -0.003526
      9.86849      6.77369     10.15149        -0.004293      0.002175      0.001423
      8.07026      8.11469      8.19945         0.000411     -0.001427      0.003604
     10.86514     11.27777      7.96453         0.000582      0.004078      0.003333
      8.00020     11.50185     10.58801         0.032754     -0.002424     -0.022741
      8.16183     11.64147      7.87079         0.003162     -0.002432      0.005038
      9.95015     13.20856      9.68152        -0.006669     -0.000887     -0.004287
     12.55294      9.92499      9.84746        -0.000736     -0.000126      0.005036
      9.73974     10.27033     12.51300         0.006717      0.002550      0.005885
     12.06613     11.59334     11.95741        -0.000542     -0.002328     -0.000148
     11.92096      8.63025     12.18368         0.001568      0.001396      0.003148
     11.54747      8.22380      7.30798         0.001008     -0.001672     -0.000808
      7.14898      8.59676     11.64736        -0.001474     -0.006828      0.002908
     10.13536      5.70649     10.51851        -0.000300     -0.003601     -0.005948
      7.27000      7.83882      7.40687        -0.006667      0.002257     -0.004594
     11.65402     11.33235      7.11781         0.001795      0.003785      0.000012
      7.09637     11.68680     11.28807        -0.030844      0.008410      0.026958
      7.39607     11.81042      7.01634         0.001221      0.004971      0.000305
     10.24505     14.30657      9.91004        -0.002423      0.003392     -0.002763
     13.48117      9.83841      9.15970         0.002974     -0.002418      0.003114
      9.00598     10.38922     13.40169        -0.001324      0.003951      0.005352
     12.63335     12.48466     12.43570        -0.001076      0.002334      0.000279
     12.38988      7.76207     12.79289         0.005530      0.002817      0.006139
 -----------------------------------------------------------------------------------
    total drift:                                0.000347     -0.000072      0.000062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548748 eV

  energy  without entropy=     -215.53548748  energy(sigma->0) =     -215.53548748
 
 d Force =-0.4963188E-06[-0.154E-04, 0.144E-04]  d Energy = 0.1724839E-06-0.669E-06
 d Force =-0.5963876E+00[-0.596E+00,-0.596E+00]  d Ewald  =-0.5963876E+00 0.166E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2386: real time    1.2416


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  61/ 81
  Displacement:        1/  2
  Total:             121/162
    WAVPRE:  cpu time    0.3384: real time    0.3409
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.1729: real time   48.3024


--------------------------------------- Iteration    123(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7811
    SETDIJ:  cpu time    0.4677: real time    0.4689
     EDDAV:  cpu time    3.7000: real time    3.7090
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8539: real time    0.8560
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8076: real time    5.8350

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.6342329E-05  (-0.5564807E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705596 magnetization 

 Broyden mixing:
  rms(total) = 0.17032E-02    rms(broyden)= 0.17018E-02
  rms(prec ) = 0.17416E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55137932
  -Hartree energ DENC   =    -33038.11227476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39160700
  PAW double counting   =     16386.87909731   -16390.28442606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.35924954
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548121 eV

  energy without entropy =     -215.53548121  energy(sigma->0) =     -215.53548121


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7761: real time    0.7784
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    3.5546: real time    3.5633
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4276: real time    6.4437

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.5876456E-05  (-0.9626121E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705698 magnetization 

 Broyden mixing:
  rms(total) = 0.10008E-02    rms(broyden)= 0.10005E-02
  rms(prec ) = 0.10368E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5066
  1.5066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55137932
  -Hartree energ DENC   =    -33038.07945496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39024032
  PAW double counting   =     16386.37738433   -16389.78274745
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39067418
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548709 eV

  energy without entropy =     -215.53548709  energy(sigma->0) =     -215.53548709


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7801: real time    0.7820
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    3.4714: real time    3.4799
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3513: real time    6.3668

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.8836032E-06  (-0.6083887E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705656 magnetization 

 Broyden mixing:
  rms(total) = 0.38282E-03    rms(broyden)= 0.38227E-03
  rms(prec ) = 0.40097E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5458
  0.9415  2.1502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55137932
  -Hartree energ DENC   =    -33038.05460577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38935374
  PAW double counting   =     16385.93533905   -16389.34004581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41529225
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548621 eV

  energy without entropy =     -215.53548621  energy(sigma->0) =     -215.53548621


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7712
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7382: real time    0.7400
  RMM-DIIS:  cpu time    2.8680: real time    2.8750
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.7352: real time    5.7492

 eigenvalue-minimisations  :   154
 total energy-change (2. order) : 0.2145316E-06  (-0.6228251E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706119 magnetization 

 Broyden mixing:
  rms(total) = 0.14266E-03    rms(broyden)= 0.14136E-03
  rms(prec ) = 0.15411E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4456
  2.3725  0.9821  0.9821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55137932
  -Hartree energ DENC   =    -33038.04350574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38907092
  PAW double counting   =     16385.69626262   -16389.10078766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42629097
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548599 eV

  energy without entropy =     -215.53548599  energy(sigma->0) =     -215.53548599


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    123(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7642: real time    0.7661
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7390: real time    0.7408
  RMM-DIIS:  cpu time    2.3833: real time    2.3891
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.3736: real time    4.3842

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.7573908E-07  (-0.9061541E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706119 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.55137932
  -Hartree energ DENC   =    -33038.04508876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38909495
  PAW double counting   =     16385.63315719   -16389.03741410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42500004
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548592 eV

  energy without entropy =     -215.53548592  energy(sigma->0) =     -215.53548592


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2721       3 -85.2755       4 -62.1599       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1563       9 -62.1527      10 -62.2120
      11 -62.2147      12 -62.1574      13 -62.1578      14 -62.2093      15 -62.2177
      16 -82.9722      17 -82.9709      18 -82.9356      19 -82.9368      20 -82.9665
      21 -82.9643      22 -82.9305      23 -82.9325      24 -82.9732      25 -82.9672
      26 -82.9290      27 -82.9346
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5941     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3145      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0604      2.00000
      9     -48.0511      2.00000
     10     -28.8819      2.00000
     11     -28.8754      2.00000
     12     -28.7725      2.00000
     13     -28.7680      2.00000
     14     -28.7643      2.00000
     15     -28.7584      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7360      2.00000
     19     -28.7301      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4452      2.00000
     36     -12.2826      2.00000
     37     -12.2803      2.00000
     38     -12.1521      2.00000
     39     -12.1487      2.00000
     40     -12.1457      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9336      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5786      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0913      2.00000
     62     -11.0716      2.00000
     63     -11.0373      2.00000
     64     -11.0358      2.00000
     65     -10.9302      2.00000
     66     -10.9249      2.00000
     67     -10.6708      2.00000
     68      -9.9769      2.00000
     69      -9.9669      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8173      0.00000
     84      -2.8114      0.00000
     85      -2.5884      0.00000
     86      -2.2445      0.00000
     87      -2.2094      0.00000
     88      -2.2072      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8712      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7362      0.00000
     96      -1.7291      0.00000
     97      -1.6573      0.00000
     98      -1.6548      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.552   0.000   2.524
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8526: real time    0.8547
    FORLOC:  cpu time    0.1436: real time    0.1440
    FORNL :  cpu time    3.5749: real time    3.5837
    STRESS:  cpu time   11.1635: real time   11.1907
    FORCOR:  cpu time    0.9039: real time    0.9061
    FORHAR:  cpu time    0.3168: real time    0.3176
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.60333  7905.96104  6709.97580    47.99121   -19.49950   404.87365
  Hartree 11250.69938 11643.28757 10144.04477    73.14026   -57.66751   725.33933
  E(xc)    -741.37958  -743.56274  -741.59064    -0.17263     0.22503    -2.04105
  Local  -21224.71670-21723.88161-18969.62640  -126.27858    83.88527 -1191.07501
  n-local  -353.29886  -347.00177  -352.75982     0.53091    -0.60273     6.06770
  augment   305.53761   311.35317   306.13213     0.45424    -0.61067     5.34836
  Kinetic  2880.89272  2936.25268  2886.19254     4.35103    -5.73065    51.55589
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.82341    -0.75296    -0.79292     0.01644    -0.00077     0.06888
  in kB      -0.15322    -0.14011    -0.14755     0.00306    -0.00014     0.01282
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.556E-03 0.476E-03 0.221E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.976E-03 -.801E-03 0.639E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.556E-01 -.178E+01   -.847E-04 0.333E-04 -.519E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.401E-04 0.697E-04 -.520E-05
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.349E-03 -.224E-03 -.100E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.858E-04 -.324E-04 0.735E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.122E-03 -.490E-04 -.957E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.185E-03 -.864E-05 0.183E-03
   0.192E+03 -.153E+03 -.519E+02   -.178E+03 0.150E+03 0.413E+02   -.139E+02 0.288E+01 0.106E+02   0.160E-02 -.575E-03 -.130E-02
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.648E-03 -.159E-03 0.607E-04
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   0.264E-03 -.497E-03 -.308E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.173E-03 0.377E-04 0.118E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.505E-03 -.230E-03 -.197E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.410E-04 -.220E-03 -.170E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.651E-04 0.140E-03 -.140E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.386E-04 0.738E-04 -.329E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.542E-03 -.592E-03 -.117E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.724E-04 -.146E-04 0.952E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.167E-03 -.701E-04 -.123E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.418E-04 0.959E-05 0.322E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.975E+01 -.368E+02   -.126E-02 -.438E-03 0.310E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.402E-03 -.115E-03 -.392E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.454E-03 -.449E-04 -.270E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.724E-04 0.374E-04 -.235E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.737E-03 -.446E-03 0.938E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.399E-04 -.107E-03 -.130E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.199E-04 0.164E-04 -.595E-04
 -----------------------------------------------------------------------------------------------
   0.202E+00 -.143E+01 0.267E+00   0.227E-12 0.171E-12 -.227E-12   -.207E+00 0.143E+01 -.264E+00   0.565E-02 -.373E-02 -.316E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001574     -0.001949     -0.011566
      9.43321     11.41925      9.27415         0.000861     -0.004399     -0.007776
     11.17089     10.08594     11.20853         0.001772     -0.001206     -0.005894
     10.78527      8.42036      8.15802        -0.003341     -0.004761      0.000482
      8.01872      8.65475     10.88428        -0.001454     -0.004946     -0.002880
      9.86849      6.77369     10.15149        -0.004320      0.002095      0.001465
      8.07026      8.11469      8.19945         0.000109     -0.001592      0.003384
     10.86514     11.27777      7.96453         0.000706      0.003777      0.002978
      8.00020     11.50185     10.58801        -0.028281      0.008940      0.021427
      8.16183     11.64147      7.87079         0.002720     -0.002405      0.004370
      9.95015     13.20856      9.68152        -0.006191     -0.000093     -0.004498
     12.55294      9.92499      9.84746        -0.000420     -0.000206      0.004981
      9.73974     10.27033     12.51300         0.005964      0.002764      0.006487
     12.06613     11.59334     11.95741        -0.000316     -0.002105      0.000118
     11.92096      8.63025     12.18368         0.001528      0.001378      0.003242
     11.54747      8.22380      7.30798         0.000926     -0.001585     -0.000701
      7.14898      8.59676     11.64736        -0.001014     -0.006866      0.002516
     10.13536      5.70649     10.51851        -0.000325     -0.003425     -0.006036
      7.27000      7.83882      7.40687        -0.006469      0.002315     -0.004429
     11.65402     11.33235      7.11781         0.001706      0.003857      0.000232
      7.09537     11.68680     11.28807         0.032423     -0.003846     -0.020271
      7.39607     11.81042      7.01634         0.001551      0.004885      0.000811
     10.24505     14.30657      9.91004        -0.002670      0.002779     -0.002760
     13.48117      9.83841      9.15970         0.002795     -0.002386      0.003182
      9.00598     10.38922     13.40169        -0.000991      0.003877      0.004989
     12.63335     12.48466     12.43570        -0.001185      0.002141      0.000150
     12.38988      7.76207     12.79289         0.005489      0.002961      0.006000
 -----------------------------------------------------------------------------------
    total drift:                               -0.000103      0.000225      0.000274


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548592 eV

  energy  without entropy=     -215.53548592  energy(sigma->0) =     -215.53548592
 
 d Force =-0.7896798E-06[-0.324E-04, 0.308E-04]  d Energy =-0.1561006E-05 0.771E-06
 d Force = 0.6011738E+00[ 0.601E+00, 0.601E+00]  d Ewald  = 0.6011738E+00-0.669E-09


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2345: real time    1.2375


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  61/ 81
  Displacement:        2/  2
  Total:             122/162
    WAVPRE:  cpu time    0.3370: real time    0.3396
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   48.0198: real time   48.1530


--------------------------------------- Iteration    124(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7710
    SETDIJ:  cpu time    0.4683: real time    0.4694
     EDDAV:  cpu time    3.7079: real time    3.7170
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8533: real time    0.8554
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8172: real time    5.8329

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.5645412E-05  (-0.2738394E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707805 magnetization 

 Broyden mixing:
  rms(total) = 0.88084E-03    rms(broyden)= 0.87969E-03
  rms(prec ) = 0.90149E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71344723
  -Hartree energ DENC   =    -33038.17347547
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39052200
  PAW double counting   =     16385.61157405   -16389.01594611
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45999884
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549164 eV

  energy without entropy =     -215.53549164  energy(sigma->0) =     -215.53549164


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7646: real time    0.7666
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    3.5031: real time    3.5116
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3673: real time    6.3830

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.3191744E-05  (-0.4046660E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707377 magnetization 

 Broyden mixing:
  rms(total) = 0.54352E-03    rms(broyden)= 0.54310E-03
  rms(prec ) = 0.56146E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2675
  1.2675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71344723
  -Hartree energ DENC   =    -33038.18817204
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39113402
  PAW double counting   =     16385.81272008   -16389.21695969
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44604994
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549483 eV

  energy without entropy =     -215.53549483  energy(sigma->0) =     -215.53549483


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7646: real time    0.7665
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.2121: real time    3.2199
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.0763: real time    6.0912

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1541812E-06  (-0.1770364E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707707 magnetization 

 Broyden mixing:
  rms(total) = 0.26939E-03    rms(broyden)= 0.26869E-03
  rms(prec ) = 0.27824E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5799
  0.9769  2.1830

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71344723
  -Hartree energ DENC   =    -33038.19431161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39140092
  PAW double counting   =     16385.95701333   -16389.36150424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43992613
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549498 eV

  energy without entropy =     -215.53549498  energy(sigma->0) =     -215.53549498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7705
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7423: real time    0.7441
  RMM-DIIS:  cpu time    2.8072: real time    2.8141
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.6769: real time    5.6907

 eigenvalue-minimisations  :   152
 total energy-change (2. order) :-0.3573878E-06  (-0.4207936E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707074 magnetization 

 Broyden mixing:
  rms(total) = 0.12609E-03    rms(broyden)= 0.12463E-03
  rms(prec ) = 0.13724E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2952
  2.3207  0.9802  0.5848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71344723
  -Hartree energ DENC   =    -33038.20197899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39159242
  PAW double counting   =     16386.08764232   -16389.49202217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43256166
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549534 eV

  energy without entropy =     -215.53549534  energy(sigma->0) =     -215.53549534


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    124(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7714: real time    0.7733
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    2.3793: real time    2.3851
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.3789: real time    4.3896

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.4903995E-08  (-0.6339098E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707074 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71344723
  -Hartree energ DENC   =    -33038.20004301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39158768
  PAW double counting   =     16386.10192159   -16389.50647779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43431655
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549534 eV

  energy without entropy =     -215.53549534  energy(sigma->0) =     -215.53549534


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2754       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1561       9 -62.1524      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2176
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9663
      21 -82.9663      22 -82.9302      23 -82.9322      24 -82.9731      25 -82.9672
      26 -82.9289      27 -82.9345
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5936     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4711      2.00000
      4     -48.3144      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0510      2.00000
     10     -28.8822      2.00000
     11     -28.8765      2.00000
     12     -28.7724      2.00000
     13     -28.7689      2.00000
     14     -28.7643      2.00000
     15     -28.7607      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2826      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1491      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3356      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0916      2.00000
     62     -11.0720      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9256      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9669      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2074      2.00000
     77      -7.0220      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4004      0.00000
     83      -2.8171      0.00000
     84      -2.8111      0.00000
     85      -2.5881      0.00000
     86      -2.2444      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8711      0.00000
     93      -1.8600      0.00000
     94      -1.7964      0.00000
     95      -1.7362      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4660      0.00000
    101      -1.3164      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8509: real time    0.8529
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5741: real time    3.5828
    STRESS:  cpu time   11.1611: real time   11.1883
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3171: real time    0.3178
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.37416  7906.17356  6710.15452    47.82090   -19.34518   404.83814
  Hartree 11250.50377 11643.51262 10144.18093    73.06319   -57.59391   725.36544
  E(xc)    -741.38256  -743.56527  -741.59306    -0.17300     0.22536    -2.04110
  Local  -21224.28363-21724.31848-18969.92688  -126.04691    83.67111 -1191.08322
  n-local  -353.30251  -347.00570  -352.76529     0.53331    -0.60543     6.07048
  augment   305.53779   311.35393   306.13224     0.45470    -0.61104     5.34859
  Kinetic  2880.91626  2936.25845  2886.20115     4.35848    -5.73763    51.55085
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79803    -0.75218    -0.77770     0.01070     0.00328     0.04918
  in kB      -0.14850    -0.13997    -0.14472     0.00199     0.00061     0.00915
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.250E-05 0.166E-03 -.669E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.350E-03 -.682E-04 0.147E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.197E-03 -.622E-04 -.120E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.137E-03 0.171E-04 0.117E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.109E-04 0.558E-04 -.702E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.542E-04 0.165E-03 -.512E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.963E-04 0.637E-04 0.131E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.373E-04 -.324E-04 0.356E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.289E+01 0.106E+02   -.214E-03 0.344E-03 0.313E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.991E-04 -.711E-05 0.638E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   -.105E-03 0.799E-05 0.849E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.223E-04 -.101E-04 -.245E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.131E-03 0.630E-04 -.187E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.851E-05 0.311E-04 0.208E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.152E-04 -.143E-04 0.746E-05
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.889E-04 0.648E-05 0.579E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.127E-03 0.871E-04 0.309E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.288E-04 0.347E-04 -.776E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.452E-05 0.267E-04 0.558E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.244E-04 -.161E-04 -.783E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.978E+01 -.368E+02   0.177E-02 0.905E-03 -.472E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.341E-04 -.123E-04 0.108E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.903E-04 -.693E-04 0.432E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.137E-04 -.154E-04 -.890E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.189E-03 0.946E-04 -.129E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.215E-05 0.155E-04 0.275E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.125E-04 0.414E-08 0.123E-04
 -----------------------------------------------------------------------------------------------
   0.203E+00 -.140E+01 0.284E+00   0.455E-12 0.284E-12 -.171E-12   -.202E+00 0.140E+01 -.285E+00   -.655E-04 0.178E-02 0.396E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001749     -0.002044     -0.011578
      9.43321     11.41925      9.27415         0.001963     -0.005946     -0.009593
     11.17089     10.08594     11.20853         0.001733     -0.001134     -0.005704
     10.78527      8.42036      8.15802        -0.003409     -0.004650      0.000568
      8.01872      8.65475     10.88428        -0.001137     -0.004903     -0.003141
      9.86849      6.77369     10.15149        -0.004340      0.002202      0.001459
      8.07026      8.11469      8.19945         0.000230     -0.001539      0.003487
     10.86514     11.27777      7.96453         0.000663      0.004128      0.003149
      8.00020     11.50185     10.58801        -0.003666      0.006520      0.003950
      8.16183     11.64147      7.87079         0.002889     -0.002293      0.004674
      9.95015     13.20856      9.68152        -0.006565     -0.000445     -0.004294
     12.55294      9.92499      9.84746        -0.000572     -0.000148      0.005020
      9.73974     10.27033     12.51300         0.006208      0.002680      0.006303
     12.06613     11.59334     11.95741        -0.000425     -0.002151      0.000006
     11.92096      8.63025     12.18368         0.001516      0.001359      0.003207
     11.54747      8.22380      7.30798         0.000973     -0.001620     -0.000767
      7.14898      8.59676     11.64736        -0.001198     -0.006881      0.002687
     10.13536      5.70649     10.51851        -0.000319     -0.003500     -0.006003
      7.27000      7.83882      7.40687        -0.006542      0.002302     -0.004481
     11.65402     11.33235      7.11781         0.001738      0.003785      0.000136
      7.09587     11.68730     11.28807         0.006946     -0.000263     -0.001366
      7.39607     11.81042      7.01634         0.001426      0.004893      0.000582
     10.24505     14.30657      9.91004        -0.002526      0.003058     -0.002790
     13.48117      9.83841      9.15970         0.002888     -0.002406      0.003120
      9.00598     10.38922     13.40169        -0.001070      0.003890      0.005104
     12.63335     12.48466     12.43570        -0.001155      0.002203      0.000204
     12.38988      7.76207     12.79289         0.005502      0.002905      0.006062
 -----------------------------------------------------------------------------------
    total drift:                                0.000440      0.000087      0.000005


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549534 eV

  energy  without entropy=     -215.53549534  energy(sigma->0) =     -215.53549534
 
 d Force = 0.8815069E-05[ 0.334E-05, 0.143E-04]  d Energy = 0.9419560E-05-0.604E-06
 d Force =-0.1620679E+00[-0.162E+00,-0.162E+00]  d Ewald  =-0.1620679E+00 0.162E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2433: real time    1.2463


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  62/ 81
  Displacement:        1/  2
  Total:             123/162
    WAVPRE:  cpu time    0.3344: real time    0.3407
    FEWALD:  cpu time    0.0004: real time    0.0003
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   47.6421: real time   47.7665


--------------------------------------- Iteration    125(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7764: real time    0.7787
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.8598: real time    3.8692
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9770: real time    5.9919

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.7981685E-05  (-0.5474050E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708080 magnetization 

 Broyden mixing:
  rms(total) = 0.94206E-03    rms(broyden)= 0.94070E-03
  rms(prec ) = 0.96719E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99036938
  -Hartree energ DENC   =    -33038.45910743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39234747
  PAW double counting   =     16386.11108741   -16389.51567880
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45289090
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548736 eV

  energy without entropy =     -215.53548736  energy(sigma->0) =     -215.53548736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7756: real time    0.7778
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    3.4912: real time    3.4997
    ORTHCH:  cpu time    0.0196: real time    0.0197
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3617: real time    6.3775

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.5601018E-05  (-0.6869659E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707976 magnetization 

 Broyden mixing:
  rms(total) = 0.63959E-03    rms(broyden)= 0.63923E-03
  rms(prec ) = 0.65968E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1993
  1.1993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99036938
  -Hartree energ DENC   =    -33038.46642474
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39255033
  PAW double counting   =     16386.19465311   -16389.59921095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44581560
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549296 eV

  energy without entropy =     -215.53549296  energy(sigma->0) =     -215.53549296


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7766: real time    0.7785
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7389: real time    0.7407
  RMM-DIIS:  cpu time    3.2240: real time    3.2319
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0978: real time    6.1127

 eigenvalue-minimisations  :   175
 total energy-change (2. order) :-0.4057074E-07  (-0.2581113E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708395 magnetization 

 Broyden mixing:
  rms(total) = 0.34349E-03    rms(broyden)= 0.34294E-03
  rms(prec ) = 0.35401E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7017
  1.0049  2.3985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99036938
  -Hartree energ DENC   =    -33038.46917765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39264969
  PAW double counting   =     16386.27370453   -16389.67859696
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44282750
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549300 eV

  energy without entropy =     -215.53549300  energy(sigma->0) =     -215.53549300


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7726: real time    0.7745
    SETDIJ:  cpu time    0.4692: real time    0.4703
    EDDIAG:  cpu time    0.7367: real time    0.7385
  RMM-DIIS:  cpu time    2.9184: real time    2.9255
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.7868: real time    5.8009

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.2396919E-06  (-0.6711330E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707623 magnetization 

 Broyden mixing:
  rms(total) = 0.98161E-04    rms(broyden)= 0.96279E-04
  rms(prec ) = 0.10585E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3445
  2.3520  0.9967  0.6847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99036938
  -Hartree energ DENC   =    -33038.47743230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39276747
  PAW double counting   =     16386.37410919   -16389.77895844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43473405
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549324 eV

  energy without entropy =     -215.53549324  energy(sigma->0) =     -215.53549324


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    125(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7747
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7404: real time    0.7423
  RMM-DIIS:  cpu time    2.3165: real time    2.3221
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.3173: real time    4.3279

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.4721733E-07  (-0.4660109E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707623 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.99036938
  -Hartree energ DENC   =    -33038.47421712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39274944
  PAW double counting   =     16386.37082468   -16389.77593255
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43767253
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549319 eV

  energy without entropy =     -215.53549319  energy(sigma->0) =     -215.53549319


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1571      13 -62.1577      14 -62.2091      15 -62.2175
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9676      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0509      2.00000
     10     -28.8824      2.00000
     11     -28.8771      2.00000
     12     -28.7723      2.00000
     13     -28.7696      2.00000
     14     -28.7643      2.00000
     15     -28.7618      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2825      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1494      2.00000
     40     -12.1463      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0375      2.00000
     64     -11.0366      2.00000
     65     -10.9305      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4002      0.00000
     83      -2.8168      0.00000
     84      -2.8108      0.00000
     85      -2.5878      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9619      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7287      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.146
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8509: real time    0.8530
    FORLOC:  cpu time    0.1439: real time    0.1443
    FORNL :  cpu time    3.5773: real time    3.5860
    STRESS:  cpu time   11.1685: real time   11.1957
    FORCOR:  cpu time    0.9050: real time    0.9072
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.65195  7906.00999  6710.31722    48.16072   -19.58444   404.76868
  Hartree 11250.72895 11643.41800 10144.33505    73.28572   -57.73300   725.34967
  E(xc)    -741.38353  -743.56669  -741.59414    -0.17234     0.22484    -2.04125
  Local  -21224.77156-21724.07221-18970.23606  -126.59198    84.03694 -1191.01268
  n-local  -353.30660  -347.00436  -352.76792     0.53016    -0.60288     6.07255
  augment   305.53771   311.35483   306.13253     0.45414    -0.61106     5.34939
  Kinetic  2880.91913  2936.27256  2886.20476     4.34176    -5.72581    51.55430
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78525    -0.74918    -0.76986     0.00818     0.00460     0.04067
  in kB      -0.14612    -0.13941    -0.14326     0.00152     0.00086     0.00757
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.302E-03 0.781E-04 0.272E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.735E-03 0.567E-03 0.542E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   0.251E-04 0.352E-03 0.229E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.165E-03 -.539E-05 -.189E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.268E-03 0.253E-03 0.177E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.363E-04 -.239E-03 0.832E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.227E-03 -.136E-04 -.156E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.131E-04 0.802E-04 -.466E-04
   0.192E+03 -.153E+03 -.517E+02   -.178E+03 0.150E+03 0.411E+02   -.139E+02 0.287E+01 0.106E+02   -.433E-03 -.307E-03 0.285E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.162E-03 0.805E-04 0.783E-04
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.125E-03 0.862E-04 0.918E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.659E-04 0.372E-04 -.156E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.201E-03 0.148E-03 0.303E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.210E-04 0.826E-04 0.363E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.359E-04 -.143E-04 0.668E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.102E-03 -.103E-04 -.128E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.223E-03 0.361E-03 0.989E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.488E-05 -.123E-03 0.373E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.123E-03 0.205E-04 -.474E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.776E-04 0.965E-04 -.102E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.973E+01 -.368E+02   0.162E-03 -.233E-02 -.322E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.148E-03 0.831E-04 0.104E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.168E-03 0.701E-04 0.985E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.559E-04 0.311E-04 -.133E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.276E-03 0.222E-03 -.297E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.428E-04 0.600E-04 0.300E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.315E-04 -.615E-05 0.520E-04
 -----------------------------------------------------------------------------------------------
   0.190E+00 -.144E+01 0.295E+00   0.512E-12 0.568E-13 -.341E-12   -.187E+00 0.144E+01 -.296E+00   -.268E-02 -.344E-03 0.102E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001849     -0.002004     -0.011515
      9.43321     11.41925      9.27415         0.002351     -0.003813     -0.009897
     11.17089     10.08594     11.20853         0.001660     -0.001100     -0.005614
     10.78527      8.42036      8.15802        -0.003460     -0.004634      0.000638
      8.01872      8.65475     10.88428        -0.001045     -0.005125     -0.003177
      9.86849      6.77369     10.15149        -0.004303      0.002096      0.001435
      8.07026      8.11469      8.19945         0.000279     -0.001477      0.003521
     10.86514     11.27777      7.96453         0.000582      0.003773      0.003148
      8.00020     11.50185     10.58801         0.007998      0.000044     -0.005084
      8.16183     11.64147      7.87079         0.002930     -0.002534      0.004729
      9.95015     13.20856      9.68152        -0.006328     -0.000491     -0.004462
     12.55294      9.92499      9.84746        -0.000657     -0.000171      0.005026
      9.73974     10.27033     12.51300         0.006402      0.002619      0.006198
     12.06613     11.59334     11.95741        -0.000448     -0.002252     -0.000022
     11.92096      8.63025     12.18368         0.001556      0.001394      0.003197
     11.54747      8.22380      7.30798         0.001027     -0.001632     -0.000830
      7.14898      8.59676     11.64736        -0.001173     -0.006896      0.002664
     10.13536      5.70649     10.51851        -0.000317     -0.003532     -0.005973
      7.27000      7.83882      7.40687        -0.006600      0.002275     -0.004533
     11.65402     11.33235      7.11781         0.001719      0.003871      0.000195
      7.09587     11.68630     11.28807        -0.005345      0.004931      0.008006
      7.39607     11.81042      7.01634         0.001389      0.004951      0.000526
     10.24505     14.30657      9.91004        -0.002551      0.003080     -0.002761
     13.48117      9.83841      9.15970         0.002941     -0.002398      0.003100
      9.00598     10.38922     13.40169        -0.001133      0.003891      0.005173
     12.63335     12.48466     12.43570        -0.001127      0.002264      0.000227
     12.38988      7.76207     12.79289         0.005501      0.002871      0.006085
 -----------------------------------------------------------------------------------
    total drift:                                0.000423      0.000058      0.000006


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549319 eV

  energy  without entropy=     -215.53549319  energy(sigma->0) =     -215.53549319
 
 d Force =-0.2333916E-05[-0.493E-05, 0.263E-06]  d Energy =-0.2142719E-05-0.191E-06
 d Force =-0.2769221E+00[-0.277E+00,-0.277E+00]  d Ewald  =-0.2769221E+00 0.215E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2441: real time    1.2471


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  62/ 81
  Displacement:        2/  2
  Total:             124/162
    WAVPRE:  cpu time    0.3247: real time    0.3406
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2697: real time    0.2704
     LOOP+:  cpu time   47.8703: real time   48.0037


--------------------------------------- Iteration    126(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7770: real time    0.7794
    SETDIJ:  cpu time    0.4681: real time    0.4693
     EDDAV:  cpu time    3.7101: real time    3.7191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    5.8265: real time    5.8412

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4541595E-05  (-0.2739925E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706101 magnetization 

 Broyden mixing:
  rms(total) = 0.95216E-03    rms(broyden)= 0.95108E-03
  rms(prec ) = 0.97455E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.68467396
  -Hartree energ DENC   =    -33038.20911013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39099923
  PAW double counting   =     16386.37404910   -16389.77911463
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39537175
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548870 eV

  energy without entropy =     -215.53548870  energy(sigma->0) =     -215.53548870


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7787: real time    0.7810
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7423: real time    0.7441
  RMM-DIIS:  cpu time    3.4745: real time    3.4830
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3525: real time    6.3684

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.2771856E-05  (-0.4253529E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706273 magnetization 

 Broyden mixing:
  rms(total) = 0.58582E-03    rms(broyden)= 0.58542E-03
  rms(prec ) = 0.60557E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3798
  1.3798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.68467396
  -Hartree energ DENC   =    -33038.19290684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39033403
  PAW double counting   =     16386.13439664   -16389.53952365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41085113
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549147 eV

  energy without entropy =     -215.53549147  energy(sigma->0) =     -215.53549147


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7817: real time    0.7836
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.3426: real time    3.3508
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2237: real time    6.2388

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.5904076E-07  (-0.2026083E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706035 magnetization 

 Broyden mixing:
  rms(total) = 0.25538E-03    rms(broyden)= 0.25464E-03
  rms(prec ) = 0.26458E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5827
  0.9821  2.1832

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.68467396
  -Hartree energ DENC   =    -33038.18292633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38995537
  PAW double counting   =     16385.93615174   -16389.34091534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42081633
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549141 eV

  energy without entropy =     -215.53549141  energy(sigma->0) =     -215.53549141


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    126(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7761: real time    0.7780
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7430: real time    0.7449
  RMM-DIIS:  cpu time    2.5731: real time    2.5794
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.5782: real time    4.5894

 eigenvalue-minimisations  :   141
 total energy-change (2. order) :-0.6463961E-07  (-0.3103925E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.68467396
  -Hartree energ DENC   =    -33038.17467742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38977095
  PAW double counting   =     16385.79182400   -16389.19658495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42888353
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549148 eV

  energy without entropy =     -215.53549148  energy(sigma->0) =     -215.53549148


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2722       3 -85.2754       4 -62.1598       5 -62.1579
       6 -62.2171       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2120
      11 -62.2146      12 -62.1573      13 -62.1576      14 -62.2092      15 -62.2176
      16 -82.9722      17 -82.9708      18 -82.9355      19 -82.9367      20 -82.9665
      21 -82.9649      22 -82.9304      23 -82.9324      24 -82.9731      25 -82.9671
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4713      2.00000
      4     -48.3145      2.00000
      5     -48.3116      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0604      2.00000
      9     -48.0512      2.00000
     10     -28.8819      2.00000
     11     -28.8757      2.00000
     12     -28.7724      2.00000
     13     -28.7682      2.00000
     14     -28.7643      2.00000
     15     -28.7591      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4627      2.00000
     35     -12.4454      2.00000
     36     -12.2826      2.00000
     37     -12.2804      2.00000
     38     -12.1521      2.00000
     39     -12.1488      2.00000
     40     -12.1458      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9337      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5787      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0373      2.00000
     64     -11.0359      2.00000
     65     -10.9302      2.00000
     66     -10.9251      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9812      2.00000
     73      -7.9705      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8173      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2445      0.00000
     87      -2.2091      0.00000
     88      -2.2071      0.00000
     89      -2.0757      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7362      0.00000
     96      -1.7290      0.00000
     97      -1.6573      0.00000
     98      -1.6547      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.552   0.000   2.524
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8506: real time    0.8527
    FORLOC:  cpu time    0.1432: real time    0.1436
    FORNL :  cpu time    3.5752: real time    3.5839
    STRESS:  cpu time   11.1632: real time   11.1904
    FORCOR:  cpu time    0.9037: real time    0.9059
    FORHAR:  cpu time    0.3167: real time    0.3175
    MIXING:  cpu time    0.0213: real time    0.0214
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.27562  7906.04408  6710.35378    48.02549   -19.40768   404.76301
  Hartree 11250.49089 11643.38972 10144.31086    73.17530   -57.59830   725.27473
  E(xc)    -741.38085  -743.56340  -741.59069    -0.17260     0.22511    -2.04121
  Local  -21224.18979-21724.06609-18970.24756  -126.34790    83.72820 -1190.91003
  n-local  -353.29684  -347.00284  -352.76403     0.53072    -0.60369     6.06965
  augment   305.53914   311.35502   306.13290     0.45432    -0.61079     5.34859
  Kinetic  2880.90957  2936.25510  2886.18033     4.34935    -5.73270    51.55942
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81359    -0.74972    -0.78572     0.01470     0.00014     0.06416
  in kB      -0.15139    -0.13951    -0.14621     0.00273     0.00003     0.01194
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.141E-03 -.197E-02 -.124E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.128E-02 0.115E-02 -.129E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.160E-02 -.187E-03 0.132E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.569E-03 -.206E-03 -.521E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.307E-03 -.450E-03 0.466E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.215E-03 -.713E-03 0.213E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.458E-03 -.380E-03 -.584E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.610E-03 0.593E-04 -.566E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.990E-04 0.164E-03 0.274E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.228E-03 0.168E-03 -.825E-03
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.455E-03 0.639E-03 -.874E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.215E-03 -.168E-04 0.429E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.403E-03 -.200E-03 0.188E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.115E-03 -.112E-03 -.937E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.577E-04 0.260E-04 -.829E-05
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.198E-03 -.495E-04 -.143E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.151E-03 -.540E-03 0.636E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.835E-04 -.134E-03 0.342E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.645E-04 -.172E-03 -.219E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.201E-03 -.722E-05 -.158E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.975E+01 -.368E+02   -.110E-02 0.607E-03 0.164E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.121E-04 0.479E-04 -.500E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.365E-03 0.227E-03 -.155E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.523E-04 -.110E-04 -.772E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.534E-03 -.352E-03 0.106E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.642E-04 -.126E-03 -.821E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.216E-04 0.530E-04 -.854E-04
 -----------------------------------------------------------------------------------------------
   0.217E+00 -.142E+01 0.294E+00   0.568E-12 0.284E-12 -.568E-13   -.222E+00 0.143E+01 -.292E+00   0.524E-02 -.249E-02 -.102E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001599     -0.001848     -0.011533
      9.43321     11.41925      9.27415         0.000042     -0.004508     -0.009130
     11.17089     10.08594     11.20853         0.001638     -0.001197     -0.005893
     10.78527      8.42036      8.15802        -0.003315     -0.004763      0.000498
      8.01872      8.65475     10.88428        -0.001382     -0.005001     -0.002934
      9.86849      6.77369     10.15149        -0.004311      0.002050      0.001462
      8.07026      8.11469      8.19945         0.000092     -0.001637      0.003363
     10.86514     11.27777      7.96453         0.000922      0.003842      0.003186
      8.00020     11.50185     10.58801        -0.019725      0.007667      0.018565
      8.16183     11.64147      7.87079         0.002820     -0.002370      0.004154
      9.95015     13.20856      9.68152        -0.006162     -0.000131     -0.004318
     12.55294      9.92499      9.84746        -0.000444     -0.000210      0.005028
      9.73974     10.27033     12.51300         0.006080      0.002688      0.006581
     12.06613     11.59334     11.95741        -0.000350     -0.002149      0.000089
     11.92096      8.63025     12.18368         0.001589      0.001385      0.003246
     11.54747      8.22380      7.30798         0.000934     -0.001597     -0.000727
      7.14898      8.59676     11.64736        -0.001024     -0.006901      0.002540
     10.13536      5.70649     10.51851        -0.000324     -0.003436     -0.006027
      7.27000      7.83882      7.40687        -0.006484      0.002316     -0.004451
     11.65402     11.33235      7.11781         0.001671      0.003834      0.000163
      7.09587     11.68680     11.28857         0.024217     -0.002340     -0.016115
      7.39607     11.81042      7.01634         0.001528      0.004883      0.000796
     10.24505     14.30657      9.91004        -0.002649      0.002857     -0.002802
     13.48117      9.83841      9.15970         0.002842     -0.002388      0.003131
      9.00598     10.38922     13.40169        -0.000921      0.003854      0.004946
     12.63335     12.48466     12.43570        -0.001166      0.002178      0.000166
     12.38988      7.76207     12.79289         0.005480      0.002925      0.006017
 -----------------------------------------------------------------------------------
    total drift:                                0.000022      0.000280      0.000374


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549148 eV

  energy  without entropy=     -215.53549148  energy(sigma->0) =     -215.53549148
 
 d Force =-0.1379807E-05[-0.923E-05, 0.647E-05]  d Energy =-0.1716922E-05 0.337E-06
 d Force = 0.3056954E+00[ 0.306E+00, 0.306E+00]  d Ewald  = 0.3056954E+00-0.155E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2443: real time    1.2474


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  63/ 81
  Displacement:        1/  2
  Total:             125/162
    WAVPRE:  cpu time    0.3231: real time    0.3422
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   42.2977: real time   42.4211


--------------------------------------- Iteration    127(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7784
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    3.7011: real time    3.7102
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8187: real time    5.8334

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.9234183E-05  (-0.5532696E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709316 magnetization 

 Broyden mixing:
  rms(total) = 0.14737E-02    rms(broyden)= 0.14721E-02
  rms(prec ) = 0.15048E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.01919734
  -Hartree energ DENC   =    -33038.44814068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39249438
  PAW double counting   =     16385.77238202   -16389.17691561
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49288514
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548218 eV

  energy without entropy =     -215.53548218  energy(sigma->0) =     -215.53548218


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7781: real time    0.7804
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7385: real time    0.7403
  RMM-DIIS:  cpu time    3.6014: real time    3.6101
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.4768: real time    6.4929

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6635000E-05  (-0.9001057E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709588 magnetization 

 Broyden mixing:
  rms(total) = 0.86643E-03    rms(broyden)= 0.86610E-03
  rms(prec ) = 0.89871E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3350
  1.3350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.01919734
  -Hartree energ DENC   =    -33038.47186836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39357452
  PAW double counting   =     16386.16439258   -16389.56891021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47026021
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548881 eV

  energy without entropy =     -215.53548881  energy(sigma->0) =     -215.53548881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7748: real time    0.7767
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    3.4726: real time    3.4810
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3421: real time    6.3576

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.4780159E-06  (-0.4563969E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709322 magnetization 

 Broyden mixing:
  rms(total) = 0.39018E-03    rms(broyden)= 0.38968E-03
  rms(prec ) = 0.40485E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5768
  0.9661  2.1876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.01919734
  -Hartree energ DENC   =    -33038.49044377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39421233
  PAW double counting   =     16386.46240058   -16389.86713298
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45210735
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548833 eV

  energy without entropy =     -215.53548833  energy(sigma->0) =     -215.53548833


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7712
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7383: real time    0.7401
  RMM-DIIS:  cpu time    2.9832: real time    2.9905
    ORTHCH:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8507: real time    5.8650

 eigenvalue-minimisations  :   161
 total energy-change (2. order) :-0.1493027E-06  (-0.8232043E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709480 magnetization 

 Broyden mixing:
  rms(total) = 0.13474E-03    rms(broyden)= 0.13337E-03
  rms(prec ) = 0.14473E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3680
  2.3039  0.9001  0.9001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.01919734
  -Hartree energ DENC   =    -33038.49915957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39454662
  PAW double counting   =     16386.68386248   -16390.08892279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44339807
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548848 eV

  energy without entropy =     -215.53548848  energy(sigma->0) =     -215.53548848


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    127(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7692: real time    0.7711
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7344: real time    0.7362
  RMM-DIIS:  cpu time    2.4401: real time    2.4461
    ORTHCH:  cpu time    0.0183: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4305: real time    4.4413

 eigenvalue-minimisations  :   122
 total energy-change (2. order) : 0.2777233E-07  (-0.9203465E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709480 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.01919734
  -Hartree energ DENC   =    -33038.50031195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39453977
  PAW double counting   =     16386.72138155   -16390.12639247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44228821
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548846 eV

  energy without entropy =     -215.53548846  energy(sigma->0) =     -215.53548846


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2714       3 -85.2753       4 -62.1596       5 -62.1579
       6 -62.2168       7 -62.2188       8 -62.1559       9 -62.1527      10 -62.2114
      11 -62.2142      12 -62.1571      13 -62.1577      14 -62.2091      15 -62.2174
      16 -82.9719      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9691      22 -82.9300      23 -82.9320      24 -82.9729      25 -82.9672
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4733      2.00000
      3     -48.4708      2.00000
      4     -48.3141      2.00000
      5     -48.3110      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0506      2.00000
     10     -28.8829      2.00000
     11     -28.8778      2.00000
     12     -28.7723      2.00000
     13     -28.7709      2.00000
     14     -28.7643      2.00000
     15     -28.7627      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4460      2.00000
     36     -12.2825      2.00000
     37     -12.2811      2.00000
     38     -12.1524      2.00000
     39     -12.1496      2.00000
     40     -12.1465      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9343      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7690      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5790      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3354      2.00000
     59     -11.3179      2.00000
     60     -11.2415      2.00000
     61     -11.0920      2.00000
     62     -11.0725      2.00000
     63     -11.0377      2.00000
     64     -11.0370      2.00000
     65     -10.9308      2.00000
     66     -10.9265      2.00000
     67     -10.6710      2.00000
     68      -9.9768      2.00000
     69      -9.9671      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2169      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4001      0.00000
     83      -2.8166      0.00000
     84      -2.8107      0.00000
     85      -2.5876      0.00000
     86      -2.2442      0.00000
     87      -2.2086      0.00000
     88      -2.2063      0.00000
     89      -2.0750      0.00000
     90      -1.9617      0.00000
     91      -1.9573      0.00000
     92      -1.8708      0.00000
     93      -1.8598      0.00000
     94      -1.7960      0.00000
     95      -1.7360      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6538      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.526
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.146
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8522: real time    0.8543
    FORLOC:  cpu time    0.1433: real time    0.1437
    FORNL :  cpu time    3.5762: real time    3.5849
    STRESS:  cpu time   11.1561: real time   11.1833
    FORCOR:  cpu time    0.9033: real time    0.9055
    FORHAR:  cpu time    0.3174: real time    0.3181
    MIXING:  cpu time    0.0217: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.75070  7906.13934  6710.11795    47.95603   -19.52191   404.84384
  Hartree 11250.74541 11643.54269 10144.20723    73.17190   -57.72899   725.43930
  E(xc)    -741.38517  -743.56849  -741.59644    -0.17274     0.22509    -2.04113
  Local  -21224.86869-21724.32548-18969.91696  -126.28913    83.98023 -1191.18459
  n-local  -353.31252  -347.00750  -352.76940     0.53281    -0.60459     6.07338
  augment   305.53675   311.35407   306.13224     0.45458    -0.61130     5.34939
  Kinetic  2880.92524  2936.27537  2886.22513     4.35117    -5.73070    51.54580
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76961    -0.75130    -0.76156     0.00462     0.00784     0.02599
  in kB      -0.14321    -0.13980    -0.14171     0.00086     0.00146     0.00484
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.363E-03 0.592E-03 -.923E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   -.124E-02 -.559E-03 0.203E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.769E-03 -.395E-03 -.526E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.590E-03 0.621E-04 0.517E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.266E-03 0.225E-03 -.486E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.250E-03 0.789E-03 -.258E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.510E-03 0.317E-03 0.650E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.190E-03 -.995E-04 0.838E-04
   0.191E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.119E-02 0.274E-03 0.313E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.217E-03 -.658E-04 0.332E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   -.326E-03 0.404E-04 0.177E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.925E-04 -.821E-04 -.231E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.548E-03 0.140E-03 0.164E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.111E-03 0.320E-03 0.213E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.677E-04 -.263E-03 0.162E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.233E-03 -.285E-06 0.194E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.206E-03 0.490E-03 -.875E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.109E-03 0.254E-03 -.755E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.105E-03 0.153E-03 0.289E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.664E-04 -.531E-04 0.154E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.476E+02 -.976E+01 -.368E+02   0.578E-03 -.110E-03 -.215E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.125E-03 -.292E-04 0.450E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.376E-03 -.537E-04 0.184E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.366E-04 -.542E-04 -.400E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.641E-03 0.341E-03 0.837E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.143E-04 0.164E-03 0.165E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.265E-04 -.772E-04 0.828E-04
 -----------------------------------------------------------------------------------------------
   0.174E+00 -.142E+01 0.287E+00   0.512E-12 0.284E-12 -.284E-12   -.168E+00 0.142E+01 -.287E+00   -.564E-02 0.232E-02 0.330E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001976     -0.002117     -0.011535
      9.43321     11.41925      9.27415         0.004151     -0.005184     -0.010255
     11.17089     10.08594     11.20853         0.001689     -0.001026     -0.005485
     10.78527      8.42036      8.15802        -0.003535     -0.004560      0.000690
      8.01872      8.65475     10.88428        -0.000732     -0.005037     -0.003450
      9.86849      6.77369     10.15149        -0.004337      0.002267      0.001396
      8.07026      8.11469      8.19945         0.000443     -0.001404      0.003660
     10.86514     11.27777      7.96453         0.000292      0.004023      0.003155
      8.00020     11.50185     10.58801         0.024269     -0.001136     -0.019833
      8.16183     11.64147      7.87079         0.003020     -0.002464      0.005231
      9.95015     13.20856      9.68152        -0.006711     -0.000808     -0.004453
     12.55294      9.92499      9.84746        -0.000734     -0.000133      0.005004
      9.73974     10.27033     12.51300         0.006573      0.002595      0.005872
     12.06613     11.59334     11.95741        -0.000490     -0.002222     -0.000091
     11.92096      8.63025     12.18368         0.001507      0.001338      0.003162
     11.54747      8.22380      7.30798         0.001046     -0.001651     -0.000855
      7.14898      8.59676     11.64736        -0.001385     -0.006853      0.002824
     10.13536      5.70649     10.51851        -0.000304     -0.003608     -0.005948
      7.27000      7.83882      7.40687        -0.006663      0.002263     -0.004587
     11.65402     11.33235      7.11781         0.001822      0.003818      0.000136
      7.09587     11.68680     11.28757        -0.022855      0.006941      0.023019
      7.39607     11.81042      7.01634         0.001268      0.004967      0.000293
     10.24505     14.30657      9.91004        -0.002426      0.003313     -0.002746
     13.48117      9.83841      9.15970         0.002977     -0.002410      0.003086
      9.00598     10.38922     13.40169        -0.001322      0.003945      0.005341
     12.63335     12.48466     12.43570        -0.001113      0.002280      0.000253
     12.38988      7.76207     12.79289         0.005524      0.002864      0.006115
 -----------------------------------------------------------------------------------
    total drift:                                0.000567     -0.000079     -0.000029


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548846 eV

  energy  without entropy=     -215.53548846  energy(sigma->0) =     -215.53548846
 
 d Force =-0.3451959E-05[-0.230E-04, 0.161E-04]  d Energy =-0.3020308E-05-0.432E-06
 d Force =-0.3345233E+00[-0.335E+00,-0.335E+00]  d Ewald  =-0.3345234E+00 0.351E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2396: real time    1.2426


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  63/ 81
  Displacement:        2/  2
  Total:             126/162
    WAVPRE:  cpu time    0.3318: real time    0.3390
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2684: real time    0.2691
     LOOP+:  cpu time   48.2348: real time   48.3605


--------------------------------------- Iteration    128(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7727: real time    0.7751
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    3.8621: real time    3.8715
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8502: real time    0.8522
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9737: real time    5.9888

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.2240235E-05  (-0.2742038E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709591 magnetization 

 Broyden mixing:
  rms(total) = 0.10637E-02    rms(broyden)= 0.10626E-02
  rms(prec ) = 0.10854E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07378478
  -Hartree energ DENC   =    -33038.55115736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39462759
  PAW double counting   =     16386.74032688   -16390.14538707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44606658
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548624 eV

  energy without entropy =     -215.53548624  energy(sigma->0) =     -215.53548624


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7696
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.5468: real time    3.5555
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4147: real time    6.4305

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.3711291E-05  (-0.5178105E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709516 magnetization 

 Broyden mixing:
  rms(total) = 0.64178E-03    rms(broyden)= 0.64138E-03
  rms(prec ) = 0.66514E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2342
  1.2342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07378478
  -Hartree energ DENC   =    -33038.55351302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39462092
  PAW double counting   =     16386.77660350   -16390.18163501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44373664
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548996 eV

  energy without entropy =     -215.53548996  energy(sigma->0) =     -215.53548996


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7671: real time    0.7690
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7428: real time    0.7446
  RMM-DIIS:  cpu time    3.5327: real time    3.5414
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4004: real time    6.4160

 eigenvalue-minimisations  :   197
 total energy-change (2. order) : 0.2604465E-06  (-0.2057839E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709671 magnetization 

 Broyden mixing:
  rms(total) = 0.32293E-03    rms(broyden)= 0.32234E-03
  rms(prec ) = 0.33541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5629
  0.9746  2.1512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07378478
  -Hartree energ DENC   =    -33038.55543932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39467427
  PAW double counting   =     16386.78778899   -16390.19286656
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44181736
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548969 eV

  energy without entropy =     -215.53548969  energy(sigma->0) =     -215.53548969


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7687
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.1508: real time    3.1585
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.0184: real time    6.0330

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.1833687E-06  (-0.5993072E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709330 magnetization 

 Broyden mixing:
  rms(total) = 0.14371E-03    rms(broyden)= 0.14242E-03
  rms(prec ) = 0.15754E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2952
  2.3086  0.9427  0.6341

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07378478
  -Hartree energ DENC   =    -33038.56002917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39470562
  PAW double counting   =     16386.79841440   -16390.20334453
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43740649
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548988 eV

  energy without entropy =     -215.53548988  energy(sigma->0) =     -215.53548988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    128(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7692
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    2.3147: real time    2.3203
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3107: real time    4.3212

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.3989044E-07  (-0.8258141E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709330 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07378478
  -Hartree energ DENC   =    -33038.55970782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39470018
  PAW double counting   =     16386.79719160   -16390.20221134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43763276
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548984 eV

  energy without entropy =     -215.53548984  energy(sigma->0) =     -215.53548984


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2714       3 -85.2751       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2189       8 -62.1557       9 -62.1528      10 -62.2118
      11 -62.2141      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2173
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9366      20 -82.9660
      21 -82.9670      22 -82.9326      23 -82.9319      24 -82.9729      25 -82.9670
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0215     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4733      2.00000
      3     -48.4707      2.00000
      4     -48.3141      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0506      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7722      2.00000
     13     -28.7694      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7440      2.00000
     17     -28.7403      2.00000
     18     -28.7357      2.00000
     19     -28.7322      2.00000
     20     -28.7298      2.00000
     21     -28.7255      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2603      2.00000
     29     -14.2084      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1494      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8204      2.00000
     46     -11.7694      2.00000
     47     -11.7672      2.00000
     48     -11.7591      2.00000
     49     -11.7449      2.00000
     50     -11.7102      2.00000
     51     -11.6783      2.00000
     52     -11.6759      2.00000
     53     -11.6504      2.00000
     54     -11.5897      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3545      2.00000
     58     -11.3359      2.00000
     59     -11.3188      2.00000
     60     -11.2417      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9700      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2439      0.00000
     87      -2.2087      0.00000
     88      -2.2065      0.00000
     89      -2.0752      0.00000
     90      -1.9611      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8591      0.00000
     94      -1.7961      0.00000
     95      -1.7359      0.00000
     96      -1.7281      0.00000
     97      -1.6569      0.00000
     98      -1.6539      0.00000
     99      -1.5710      0.00000
    100      -1.4658      0.00000
    101      -1.3159      0.00000
    102      -1.1891      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.556   0.000   2.520
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.531   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8513: real time    0.8534
    FORLOC:  cpu time    0.1435: real time    0.1438
    FORNL :  cpu time    3.5773: real time    3.5860
    STRESS:  cpu time   11.1706: real time   11.1979
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.37031  7906.16481  6710.52746    48.00824   -19.53164   404.82406
  Hartree 11250.53172 11643.58249 10144.45210    73.20601   -57.69543   725.31343
  E(xc)    -741.38599  -743.56861  -741.59585    -0.17267     0.22502    -2.04116
  Local  -21224.29992-21724.39062-18970.54234  -126.37163    83.94685 -1191.00604
  n-local  -353.30865  -347.00811  -352.77481     0.53226    -0.60326     6.06888
  augment   305.53778   311.35449   306.13158     0.45444    -0.61096     5.34872
  Kinetic  2880.94178  2936.27680  2886.21246     4.34883    -5.73158    51.55849
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77428    -0.75005    -0.75070     0.00548    -0.00101     0.06638
  in kB      -0.14408    -0.13957    -0.13969     0.00102    -0.00019     0.01235
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.172E-03 -.149E-03 0.103E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   0.156E-03 0.195E-03 -.788E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   0.207E-04 -.234E-03 0.206E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.189E-04 0.187E-04 -.445E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.614E-04 -.103E-03 -.494E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.265E-04 0.379E-04 -.502E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.107E-03 0.831E-04 -.177E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.400E-04 0.395E-04 -.339E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.219E-03 -.102E-03 -.937E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.444E-03 0.265E-03 -.106E-02
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   0.273E-04 0.319E-03 -.237E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.177E-03 -.507E-05 0.180E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.315E-03 -.126E-03 -.194E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.129E-03 -.275E-03 -.151E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.146E-03 0.234E-03 -.208E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.385E-04 0.214E-04 -.925E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.715E-04 -.173E-03 -.102E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.214E-04 -.224E-04 -.661E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.164E-03 0.253E-03 -.254E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.174E-03 0.605E-04 -.199E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.871E-03 0.190E-03 0.147E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.876E+01 0.446E+02   0.144E-02 0.120E-04 -.112E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.386E-04 0.162E-03 -.274E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.149E-04 -.150E-04 0.260E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.254E-03 -.150E-03 -.550E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.257E-04 -.506E-04 -.275E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.963E-05 0.153E-04 -.375E-04
 -----------------------------------------------------------------------------------------------
   0.192E+00 -.142E+01 0.265E+00   0.227E-12 0.284E-12 -.796E-12   -.192E+00 0.142E+01 -.263E+00   0.518E-03 0.502E-03 -.261E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001943     -0.002188     -0.011682
      9.43321     11.41925      9.27415         0.002985     -0.005137     -0.007732
     11.17089     10.08594     11.20853         0.001850     -0.001154     -0.005611
     10.78527      8.42036      8.15802        -0.003452     -0.004560      0.000675
      8.01872      8.65475     10.88428        -0.000936     -0.004923     -0.003263
      9.86849      6.77369     10.15149        -0.004271      0.002189      0.001474
      8.07026      8.11469      8.19945         0.000451     -0.001444      0.003689
     10.86514     11.27777      7.96453         0.000104      0.004020      0.003426
      8.00020     11.50185     10.58801         0.002454      0.003259     -0.000743
      8.16183     11.64147      7.87079         0.024966     -0.006796      0.027390
      9.95015     13.20856      9.68152        -0.006678     -0.000791     -0.004744
     12.55294      9.92499      9.84746        -0.000708     -0.000138      0.005047
      9.73974     10.27033     12.51300         0.006395      0.002660      0.006060
     12.06613     11.59334     11.95741        -0.000516     -0.002313     -0.000093
     11.92096      8.63025     12.18368         0.001460      0.001481      0.003142
     11.54747      8.22380      7.30798         0.001031     -0.001655     -0.000835
      7.14898      8.59676     11.64736        -0.001328     -0.006870      0.002789
     10.13536      5.70649     10.51851        -0.000320     -0.003574     -0.005990
      7.27000      7.83882      7.40687        -0.006683      0.002232     -0.004627
     11.65402     11.33235      7.11781         0.001983      0.003817     -0.000034
      7.09587     11.68680     11.28807         0.000676      0.002286      0.003354
      7.39657     11.81042      7.01634        -0.021268      0.009664     -0.023749
     10.24505     14.30657      9.91004        -0.002418      0.003290     -0.002631
     13.48117      9.83841      9.15970         0.002945     -0.002404      0.003097
      9.00598     10.38922     13.40169        -0.001223      0.003925      0.005248
     12.63335     12.48466     12.43570        -0.001099      0.002286      0.000244
     12.38988      7.76207     12.79289         0.005544      0.002837      0.006100
 -----------------------------------------------------------------------------------
    total drift:                                0.000225      0.000103      0.000180


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548984 eV

  energy  without entropy=     -215.53548984  energy(sigma->0) =     -215.53548984
 
 d Force = 0.1593400E-05[-0.896E-05, 0.121E-04]  d Energy = 0.1381861E-05 0.212E-06
 d Force =-0.5458733E-01[-0.546E-01,-0.546E-01]  d Ewald  =-0.5458744E-01 0.114E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2384: real time    1.2414


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  64/ 81
  Displacement:        1/  2
  Total:             127/162
    WAVPRE:  cpu time    0.3161: real time    0.3622
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   48.4331: real time   48.5980


--------------------------------------- Iteration    129(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7696: real time    0.7736
    SETDIJ:  cpu time    0.4696: real time    0.4707
     EDDAV:  cpu time    3.7107: real time    3.7214
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8487: real time    0.8511
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8189: real time    5.8372

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5627629E-05  (-0.5483225E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705620 magnetization 

 Broyden mixing:
  rms(total) = 0.15555E-02    rms(broyden)= 0.15538E-02
  rms(prec ) = 0.15918E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63010846
  -Hartree energ DENC   =    -33038.18513635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39171645
  PAW double counting   =     16386.79590424   -16390.20097529
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36548728
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548425 eV

  energy without entropy =     -215.53548425  energy(sigma->0) =     -215.53548425


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7745: real time    0.7773
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7420: real time    0.7442
  RMM-DIIS:  cpu time    3.5127: real time    3.5223
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8490: real time    0.8514
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3863: real time    6.4046

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4340942E-05  (-0.7729987E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705983 magnetization 

 Broyden mixing:
  rms(total) = 0.91563E-03    rms(broyden)= 0.91529E-03
  rms(prec ) = 0.94791E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5082
  1.5082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63010846
  -Hartree energ DENC   =    -33038.15763617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39071763
  PAW double counting   =     16386.36074343   -16389.76594466
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39186280
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548859 eV

  energy without entropy =     -215.53548859  energy(sigma->0) =     -215.53548859


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7816: real time    0.7839
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7429: real time    0.7447
  RMM-DIIS:  cpu time    3.4847: real time    3.4940
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8517
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.3674: real time    6.3849

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3698260E-06  (-0.4821522E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705489 magnetization 

 Broyden mixing:
  rms(total) = 0.39778E-03    rms(broyden)= 0.39727E-03
  rms(prec ) = 0.42410E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4123
  0.8461  1.9786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63010846
  -Hartree energ DENC   =    -33038.13444888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38978931
  PAW double counting   =     16385.99026311   -16389.39488925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41469648
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548822 eV

  energy without entropy =     -215.53548822  energy(sigma->0) =     -215.53548822


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7779
    SETDIJ:  cpu time    0.4688: real time    0.4703
    EDDIAG:  cpu time    0.7424: real time    0.7445
  RMM-DIIS:  cpu time    3.0527: real time    3.0613
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8499: real time    0.8524
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.9298: real time    5.9466

 eigenvalue-minimisations  :   169
 total energy-change (2. order) : 0.9814539E-07  (-0.1013407E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706499 magnetization 

 Broyden mixing:
  rms(total) = 0.23601E-03    rms(broyden)= 0.23522E-03
  rms(prec ) = 0.26023E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2508
  2.2180  0.9705  0.5639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63010846
  -Hartree energ DENC   =    -33038.12029121
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38956357
  PAW double counting   =     16385.81203932   -16389.21695318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42834060
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548812 eV

  energy without entropy =     -215.53548812  energy(sigma->0) =     -215.53548812


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    129(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7719: real time    0.7738
    SETDIJ:  cpu time    0.4686: real time    0.4701
    EDDIAG:  cpu time    0.7419: real time    0.7441
  RMM-DIIS:  cpu time    2.5473: real time    2.5542
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.5484: real time    4.5611

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.9747964E-07  (-0.1649991E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706499 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63010846
  -Hartree energ DENC   =    -33038.11960463
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38955518
  PAW double counting   =     16385.75294136   -16389.15765148
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42922243
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548803 eV

  energy without entropy =     -215.53548803  energy(sigma->0) =     -215.53548803


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2722       3 -85.2755       4 -62.1598       5 -62.1580
       6 -62.2171       7 -62.2190       8 -62.1564       9 -62.1530      10 -62.2118
      11 -62.2147      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9721      17 -82.9710      18 -82.9355      19 -82.9367      20 -82.9666
      21 -82.9672      22 -82.9280      23 -82.9325      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5950     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4713      2.00000
      4     -48.3145      2.00000
      5     -48.3116      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0604      2.00000
      9     -48.0512      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7390      2.00000
     18     -28.7360      2.00000
     19     -28.7300      2.00000
     20     -28.7258      2.00000
     21     -28.7233      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8697      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1491      2.00000
     40     -12.1462      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8191      2.00000
     46     -11.7690      2.00000
     47     -11.7668      2.00000
     48     -11.7592      2.00000
     49     -11.7444      2.00000
     50     -11.7102      2.00000
     51     -11.6772      2.00000
     52     -11.6761      2.00000
     53     -11.6498      2.00000
     54     -11.5887      2.00000
     55     -11.5787      2.00000
     56     -11.3569      2.00000
     57     -11.3532      2.00000
     58     -11.3351      2.00000
     59     -11.3173      2.00000
     60     -11.2412      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0363      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2171      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2448      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9627      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8607      0.00000
     94      -1.7966      0.00000
     95      -1.7362      0.00000
     96      -1.7294      0.00000
     97      -1.6572      0.00000
     98      -1.6546      0.00000
     99      -1.5719      0.00000
    100      -1.4664      0.00000
    101      -1.3167      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.554   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.141
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8500: real time    0.8525
    FORLOC:  cpu time    0.1464: real time    0.1468
    FORNL :  cpu time    3.5734: real time    3.5837
    STRESS:  cpu time   11.1761: real time   11.2071
    FORCOR:  cpu time    0.9044: real time    0.9070
    FORHAR:  cpu time    0.3174: real time    0.3186
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.65581  7906.01862  6709.94446    47.97332   -19.39795   404.78260
  Hartree 11250.70411 11643.34554 10144.06294    73.13901   -57.63171   725.40078
  E(xc)    -741.37993  -743.56317  -741.59118    -0.17267     0.22518    -2.04118
  Local  -21224.75895-21723.99705-18969.61974  -126.26302    83.76124 -1191.08839
  n-local  -353.30087  -347.00238  -352.75876     0.53128    -0.60502     6.07416
  augment   305.53785   311.35442   306.13326     0.45448    -0.61109     5.34925
  Kinetic  2880.89398  2936.25495  2886.19383     4.35170    -5.73167    51.54686
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80930    -0.75038    -0.79649     0.01410     0.00900     0.02408
  in kB      -0.15060    -0.13963    -0.14821     0.00262     0.00167     0.00448
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.691E-04 -.527E-03 0.282E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.110E-02 -.596E-03 0.893E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.558E-01 -.178E+01   0.510E-03 0.118E-04 0.459E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.244E-03 -.101E-03 -.329E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.201E-04 -.999E-04 0.230E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.545E-04 -.236E-03 0.698E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.118E-03 -.344E-03 0.132E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.404E-03 -.101E-03 0.252E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.265E-03 -.101E-03 0.360E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.748E-03 -.359E-03 0.113E-02
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   0.369E-03 -.214E-03 0.353E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.263E-03 -.174E-04 -.175E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.137E-03 0.666E-05 0.260E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.189E-03 0.217E-03 0.151E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.161E-03 -.226E-03 0.191E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.168E-03 -.311E-04 0.151E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.153E-03 -.882E-04 0.176E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.214E-04 0.353E-04 0.192E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.342E-03 -.572E-03 0.365E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.452E-03 -.133E-03 0.267E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.347E-03 -.158E-03 0.421E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.506E+03   0.400E+02 -.874E+01 0.445E+02   -.175E-02 0.355E-04 -.422E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.431E-03 -.349E-04 0.399E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.326E-04 0.177E-04 -.203E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.453E-04 -.361E-04 -.220E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.289E-04 -.534E-04 -.444E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.500E-04 0.684E-04 -.637E-04
 -----------------------------------------------------------------------------------------------
   0.194E+00 -.143E+01 0.313E+00   0.227E-12 0.455E-12 -.284E-12   -.199E+00 0.143E+01 -.318E+00   0.443E-02 -.364E-02 0.554E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001620     -0.001787     -0.011389
      9.43321     11.41925      9.27415         0.000946     -0.004529     -0.011686
     11.17089     10.08594     11.20853         0.001505     -0.001075     -0.005771
     10.78527      8.42036      8.15802        -0.003334     -0.004773      0.000471
      8.01872      8.65475     10.88428        -0.001198     -0.005107     -0.003090
      9.86849      6.77369     10.15149        -0.004332      0.002042      0.001430
      8.07026      8.11469      8.19945         0.000063     -0.001581      0.003299
     10.86514     11.27777      7.96453         0.001158      0.003821      0.002950
      8.00020     11.50185     10.58801         0.002020      0.003223     -0.000424
      8.16183     11.64147      7.87079        -0.018951      0.001902     -0.017775
      9.95015     13.20856      9.68152        -0.006131     -0.000116     -0.003995
     12.55294      9.92499      9.84746        -0.000429     -0.000203      0.004993
      9.73974     10.27033     12.51300         0.006284      0.002639      0.006389
     12.06613     11.59334     11.95741        -0.000301     -0.002082      0.000106
     11.92096      8.63025     12.18368         0.001654      0.001274      0.003277
     11.54747      8.22380      7.30798         0.000933     -0.001583     -0.000713
      7.14898      8.59676     11.64736        -0.001129     -0.006834      0.002625
     10.13536      5.70649     10.51851        -0.000310     -0.003417     -0.005999
      7.27000      7.83882      7.40687        -0.006468      0.002358     -0.004417
     11.65402     11.33235      7.11781         0.001458      0.003855      0.000359
      7.09587     11.68680     11.28807         0.000966      0.002269      0.003137
      7.39557     11.81042      7.01634         0.023851      0.000233      0.024705
     10.24505     14.30657      9.91004        -0.002690      0.002810     -0.002931
     13.48117      9.83841      9.15970         0.002852     -0.002387      0.003162
      9.00598     10.38922     13.40169        -0.001085      0.003908      0.005089
     12.63335     12.48466     12.43570        -0.001176      0.002169      0.000174
     12.38988      7.76207     12.79289         0.005465      0.002970      0.006024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000007     -0.000036     -0.000042


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548803 eV

  energy  without entropy=     -215.53548803  energy(sigma->0) =     -215.53548803
 
 d Force =-0.1291636E-05[-0.239E-04, 0.213E-04]  d Energy =-0.1812248E-05 0.521E-06
 d Force = 0.4436762E+00[ 0.444E+00, 0.444E+00]  d Ewald  = 0.4436763E+00-0.143E-06


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2388: real time    1.2422


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  64/ 81
  Displacement:        2/  2
  Total:             128/162
    WAVPRE:  cpu time    0.3312: real time    0.3400
    FEWALD:  cpu time    0.0004: real time    0.0003
    ORTHCH:  cpu time    0.2675: real time    0.2685
     LOOP+:  cpu time   48.3834: real time   48.5300


--------------------------------------- Iteration    130(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7704: real time    0.7736
    SETDIJ:  cpu time    0.4684: real time    0.4699
     EDDAV:  cpu time    3.8603: real time    3.8705
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8519
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9686: real time    5.9860

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5446931E-05  (-0.2734832E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707626 magnetization 

 Broyden mixing:
  rms(total) = 0.80897E-03    rms(broyden)= 0.80780E-03
  rms(prec ) = 0.82890E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74865443
  -Hartree energ DENC   =    -33038.21134869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39074623
  PAW double counting   =     16385.71837642   -16389.12292586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45738161
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549357 eV

  energy without entropy =     -215.53549357  energy(sigma->0) =     -215.53549357


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7675: real time    0.7697
    SETDIJ:  cpu time    0.4683: real time    0.4699
    EDDIAG:  cpu time    0.7396: real time    0.7418
  RMM-DIIS:  cpu time    3.4523: real time    3.4619
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8515
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3160: real time    6.3341

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.2728379E-05  (-0.3596558E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707597 magnetization 

 Broyden mixing:
  rms(total) = 0.50748E-03    rms(broyden)= 0.50701E-03
  rms(prec ) = 0.52483E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2086
  1.2086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74865443
  -Hartree energ DENC   =    -33038.22076399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39121015
  PAW double counting   =     16385.88095068   -16389.28550945
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44842364
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549630 eV

  energy without entropy =     -215.53549630  energy(sigma->0) =     -215.53549630


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7704
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7407: real time    0.7429
  RMM-DIIS:  cpu time    3.2354: real time    3.2444
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8488: real time    0.8512
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.1016: real time    6.1187

 eigenvalue-minimisations  :   173
 total energy-change (2. order) :-0.1392473E-06  (-0.1589598E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707519 magnetization 

 Broyden mixing:
  rms(total) = 0.27918E-03    rms(broyden)= 0.27851E-03
  rms(prec ) = 0.28992E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4274
  0.9164  1.9384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74865443
  -Hartree energ DENC   =    -33038.22808497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39147795
  PAW double counting   =     16385.99551453   -16389.40010048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44134342
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549644 eV

  energy without entropy =     -215.53549644  energy(sigma->0) =     -215.53549644


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7705: real time    0.7727
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7410: real time    0.7432
  RMM-DIIS:  cpu time    2.8973: real time    2.9055
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8491: real time    0.8516
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.7668: real time    5.7831

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.3402820E-06  (-0.5460828E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707504 magnetization 

 Broyden mixing:
  rms(total) = 0.17104E-03    rms(broyden)= 0.16997E-03
  rms(prec ) = 0.18841E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2721
  2.2928  1.0086  0.5150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74865443
  -Hartree energ DENC   =    -33038.23257199
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39163210
  PAW double counting   =     16386.08845163   -16389.49309224
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43695622
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549678 eV

  energy without entropy =     -215.53549678  energy(sigma->0) =     -215.53549678


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    130(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7747
    SETDIJ:  cpu time    0.4692: real time    0.4704
    EDDIAG:  cpu time    0.7398: real time    0.7421
  RMM-DIIS:  cpu time    2.2930: real time    2.2993
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.2935: real time    4.3052

 eigenvalue-minimisations  :   115
 total energy-change (2. order) :-0.2612796E-07  (-0.9798198E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707504 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.74865443
  -Hartree energ DENC   =    -33038.23361840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39165461
  PAW double counting   =     16386.11936832   -16389.52401447
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43592681
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549680 eV

  energy without entropy =     -215.53549680  energy(sigma->0) =     -215.53549680


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2754       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1561       9 -62.1528      10 -62.2114
      11 -62.2143      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9664
      21 -82.9671      22 -82.9295      23 -82.9321      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5939     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4711      2.00000
      4     -48.3144      2.00000
      5     -48.3113      2.00000
      6     -48.2555      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7725      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7437      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7301      2.00000
     20     -28.7268      2.00000
     21     -28.7257      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8196      2.00000
     46     -11.7691      2.00000
     47     -11.7669      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6500      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3537      2.00000
     58     -11.3354      2.00000
     59     -11.3178      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2171      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1166      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8110      0.00000
     85      -2.5879      0.00000
     86      -2.2445      0.00000
     87      -2.2089      0.00000
     88      -2.2067      0.00000
     89      -2.0754      0.00000
     90      -1.9620      0.00000
     91      -1.9575      0.00000
     92      -1.8710      0.00000
     93      -1.8597      0.00000
     94      -1.7965      0.00000
     95      -1.7362      0.00000
     96      -1.7288      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3161      0.00000
    102      -1.1894      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8489: real time    0.8514
    FORLOC:  cpu time    0.1447: real time    0.1451
    FORNL :  cpu time    3.5735: real time    3.5837
    STRESS:  cpu time   11.1671: real time   11.1984
    FORCOR:  cpu time    0.9040: real time    0.9065
    FORHAR:  cpu time    0.3176: real time    0.3187
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.42728  7906.17588  6710.13429    47.84206   -19.62674   404.73648
  Hartree 11250.54189 11643.51474 10144.17265    73.07984   -57.76458   725.31803
  E(xc)    -741.38259  -743.56533  -741.59316    -0.17295     0.22478    -2.04125
  Local  -21224.37235-21724.32448-18969.90072  -126.08353    84.10863 -1190.94766
  n-local  -353.30317  -347.00531  -352.76501     0.53308    -0.60266     6.07237
  augment   305.53749   311.35382   306.13220     0.45459    -0.61086     5.34925
  Kinetic  2880.91593  2936.25979  2886.20148     4.35712    -5.72392    51.55381
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79683    -0.75219    -0.77957     0.01020     0.00464     0.04103
  in kB      -0.14828    -0.13997    -0.14507     0.00190     0.00086     0.00763
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.506E-04 0.291E-03 0.300E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.108E-03 -.388E-04 -.162E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   -.268E-03 0.708E-04 -.263E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.516E-04 0.325E-04 0.127E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.279E-04 0.206E-04 -.546E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.611E-05 0.581E-04 -.125E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.301E-04 0.695E-04 -.452E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.186E-03 -.119E-04 0.627E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.824E-04 -.338E-04 -.149E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.252E+01 -.121E+02   0.256E-04 0.285E-03 -.286E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.107E-03 -.113E-03 -.116E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.700E-04 0.409E-05 0.339E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.403E-04 -.860E-05 -.770E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.545E-04 -.632E-04 -.514E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.453E-04 0.493E-04 -.528E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.438E-04 0.382E-06 -.119E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.990E-05 -.779E-05 -.490E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.471E-05 -.773E-05 -.661E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.667E-04 0.988E-04 -.848E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.119E-03 -.226E-04 0.198E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.197E-04 -.387E-04 -.876E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.878E+01 0.446E+02   0.163E-02 0.756E-03 0.377E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.682E-04 -.835E-04 -.822E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.105E-05 -.137E-04 0.102E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.201E-04 -.166E-04 -.105E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.683E-05 -.145E-05 0.139E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.130E-04 -.354E-04 0.166E-04
 -----------------------------------------------------------------------------------------------
   0.200E+00 -.140E+01 0.297E+00   0.341E-12 0.227E-12 -.114E-12   -.200E+00 0.140E+01 -.296E+00   0.701E-03 0.124E-02 -.104E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001705     -0.002041     -0.011446
      9.43321     11.41925      9.27415         0.001861     -0.005636     -0.009916
     11.17089     10.08594     11.20853         0.001734     -0.001167     -0.005606
     10.78527      8.42036      8.15802        -0.003399     -0.004658      0.000603
      8.01872      8.65475     10.88428        -0.001057     -0.005010     -0.003158
      9.86849      6.77369     10.15149        -0.004358      0.002157      0.001400
      8.07026      8.11469      8.19945         0.000210     -0.001546      0.003456
     10.86514     11.27777      7.96453         0.000701      0.004080      0.003126
      8.00020     11.50185     10.58801         0.002156      0.003416     -0.000545
      8.16183     11.64147      7.87079        -0.001602      0.000302     -0.000377
      9.95015     13.20856      9.68152        -0.006578     -0.000604     -0.004516
     12.55294      9.92499      9.84746        -0.000640     -0.000176      0.004998
      9.73974     10.27033     12.51300         0.006302      0.002636      0.006185
     12.06613     11.59334     11.95741        -0.000413     -0.002246      0.000018
     11.92096      8.63025     12.18368         0.001513      0.001442      0.003161
     11.54747      8.22380      7.30798         0.000969     -0.001622     -0.000768
      7.14898      8.59676     11.64736        -0.001203     -0.006871      0.002678
     10.13536      5.70649     10.51851        -0.000317     -0.003486     -0.005989
      7.27000      7.83882      7.40687        -0.006523      0.002264     -0.004459
     11.65402     11.33235      7.11781         0.001695      0.003790      0.000195
      7.09587     11.68680     11.28807         0.000853      0.002220      0.003278
      7.39607     11.81092      7.01634         0.006192      0.002987      0.005878
     10.24505     14.30657      9.91004        -0.002488      0.003176     -0.002724
     13.48117      9.83841      9.15970         0.002892     -0.002401      0.003133
      9.00598     10.38922     13.40169        -0.001118      0.003897      0.005148
     12.63335     12.48466     12.43570        -0.001168      0.002207      0.000186
     12.38988      7.76207     12.79289         0.005491      0.002893      0.006060
 -----------------------------------------------------------------------------------
    total drift:                                0.000361      0.000293      0.000069


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549680 eV

  energy  without entropy=     -215.53549680  energy(sigma->0) =     -215.53549680
 
 d Force = 0.8315517E-05[ 0.459E-05, 0.120E-04]  d Energy = 0.8778446E-05-0.463E-06
 d Force =-0.1185460E+00[-0.118E+00,-0.119E+00]  d Ewald  =-0.1185460E+00 0.154E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2446: real time    1.2480


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  65/ 81
  Displacement:        1/  2
  Total:             129/162
    WAVPRE:  cpu time    0.3368: real time    0.3398
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2697: real time    0.2703
     LOOP+:  cpu time   47.7824: real time   47.9202


--------------------------------------- Iteration    131(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7794
    SETDIJ:  cpu time    0.4692: real time    0.4704
     EDDAV:  cpu time    3.8587: real time    3.8681
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8519: real time    0.8539
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.9758: real time    5.9919

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.1013553E-04  (-0.5488926E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708213 magnetization 

 Broyden mixing:
  rms(total) = 0.91912E-03    rms(broyden)= 0.91797E-03
  rms(prec ) = 0.94250E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95515544
  -Hartree energ DENC   =    -33038.42358470
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39227387
  PAW double counting   =     16386.12765835   -16389.53237667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45299844
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548664 eV

  energy without entropy =     -215.53548664  energy(sigma->0) =     -215.53548664


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7762: real time    0.7786
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7385: real time    0.7403
  RMM-DIIS:  cpu time    3.5270: real time    3.5356
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4012: real time    6.4172

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.5125985E-05  (-0.6269515E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708123 magnetization 

 Broyden mixing:
  rms(total) = 0.61581E-03    rms(broyden)= 0.61542E-03
  rms(prec ) = 0.63580E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2008
  1.2008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95515544
  -Hartree energ DENC   =    -33038.42947879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39239305
  PAW double counting   =     16386.22640648   -16389.63106793
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44728555
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549177 eV

  energy without entropy =     -215.53549177  energy(sigma->0) =     -215.53549177


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7779: real time    0.7798
    SETDIJ:  cpu time    0.4693: real time    0.4704
    EDDIAG:  cpu time    0.7414: real time    0.7433
  RMM-DIIS:  cpu time    3.3208: real time    3.3289
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8532: real time    0.8553
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.2025: real time    6.2176

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.2697925E-07  (-0.2584573E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708410 magnetization 

 Broyden mixing:
  rms(total) = 0.32488E-03    rms(broyden)= 0.32430E-03
  rms(prec ) = 0.33564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6411
  0.9724  2.3097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95515544
  -Hartree energ DENC   =    -33038.43373850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39259625
  PAW double counting   =     16386.29118132   -16389.69608987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44298195
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549180 eV

  energy without entropy =     -215.53549180  energy(sigma->0) =     -215.53549180


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7747
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7382: real time    0.7401
  RMM-DIIS:  cpu time    2.8895: real time    2.8965
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8529: real time    0.8549
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.7622: real time    5.7763

 eigenvalue-minimisations  :   157
 total energy-change (2. order) :-0.2515444E-06  (-0.6485063E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707604 magnetization 

 Broyden mixing:
  rms(total) = 0.10950E-03    rms(broyden)= 0.10781E-03
  rms(prec ) = 0.11902E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3212
  2.3437  0.9723  0.6475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95515544
  -Hartree energ DENC   =    -33038.44254540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39269631
  PAW double counting   =     16386.36505325   -16389.76973438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43450280
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549205 eV

  energy without entropy =     -215.53549205  energy(sigma->0) =     -215.53549205


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    131(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7727: real time    0.7746
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7415: real time    0.7434
  RMM-DIIS:  cpu time    2.3479: real time    2.3536
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3497: real time    4.3603

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.4977119E-07  (-0.5957656E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707604 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.95515544
  -Hartree energ DENC   =    -33038.43964112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39268541
  PAW double counting   =     16386.36314841   -16389.76810173
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43712393
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549200 eV

  energy without entropy =     -215.53549200  energy(sigma->0) =     -215.53549200


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2717       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1527      10 -62.2117
      11 -62.2145      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9670      22 -82.9308      23 -82.9323      24 -82.9730      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5941     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1895      2.00000
      8     -48.0602      2.00000
      9     -48.0509      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7723      2.00000
     13     -28.7693      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7396      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7290      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6502      2.00000
     54     -11.5893      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3356      2.00000
     59     -11.3183      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1452      2.00000
     81      -6.1166      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8109      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2068      0.00000
     89      -2.0753      0.00000
     90      -1.9618      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8601      0.00000
     94      -1.7962      0.00000
     95      -1.7360      0.00000
     96      -1.7286      0.00000
     97      -1.6571      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4659      0.00000
    101      -1.3165      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8502: real time    0.8523
    FORLOC:  cpu time    0.1445: real time    0.1449
    FORNL :  cpu time    3.5778: real time    3.5866
    STRESS:  cpu time   11.1673: real time   11.1945
    FORCOR:  cpu time    0.9042: real time    0.9064
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.59885  7906.00768  6710.33741    48.13954   -19.30277   404.87018
  Hartree 11250.69287 11643.41539 10144.34147    73.26854   -57.56023   725.39217
  E(xc)    -741.38351  -743.56664  -741.59404    -0.17238     0.22542    -2.04109
  Local  -21224.68551-21724.06606-18970.26051  -126.55462    83.59718 -1191.14257
  n-local  -353.30602  -347.00475  -352.76827     0.53041    -0.60569     6.07073
  augment   305.53785   311.35470   306.13242     0.45424    -0.61128     5.34879
  Kinetic  2880.91953  2936.27128  2886.20472     4.34302    -5.73969    51.55170
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78725    -0.74972    -0.76811     0.00874     0.00293     0.04990
  in kB      -0.14649    -0.13951    -0.14293     0.00163     0.00055     0.00929
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.496E-03 0.154E-04 -.526E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.574E-03 0.644E-03 -.700E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   0.139E-03 0.267E-03 0.122E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.801E-05 0.341E-04 -.155E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.150E-03 0.406E-04 -.132E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.920E-05 -.128E-03 -.451E-06
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.101E-03 0.120E-03 -.119E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.213E-03 0.113E-03 -.985E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.730E-04 0.101E-03 -.224E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.250E+01 -.121E+02   -.243E-03 -.403E-03 -.263E-03
   0.359E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.147E-03 0.207E-04 -.160E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.212E-03 0.191E-04 -.228E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.234E-03 0.753E-04 0.192E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.157E-03 0.314E-03 0.126E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.174E-03 -.251E-03 0.215E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.240E-04 0.331E-04 -.128E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.125E-03 0.350E-04 -.231E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.334E-05 -.110E-03 0.116E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.756E-04 0.200E-03 -.959E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.190E-03 0.120E-03 -.124E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.113E-03 0.115E-03 -.205E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.872E+01 0.446E+02   0.184E-03 -.230E-02 0.227E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.146E-03 0.341E-04 -.165E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.114E-03 0.235E-04 -.116E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.112E-03 0.535E-04 0.961E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.629E-04 0.149E-03 0.469E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.997E-04 -.119E-03 0.119E-03
 -----------------------------------------------------------------------------------------------
   0.191E+00 -.144E+01 0.286E+00   0.455E-12 0.568E-12 -.455E-12   -.189E+00 0.144E+01 -.284E+00   -.189E-02 -.781E-03 -.219E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001877     -0.002010     -0.011630
      9.43321     11.41925      9.27415         0.002448     -0.004129     -0.009272
     11.17089     10.08594     11.20853         0.001670     -0.001087     -0.005699
     10.78527      8.42036      8.15802        -0.003466     -0.004627      0.000595
      8.01872      8.65475     10.88428        -0.001060     -0.004994     -0.003230
      9.86849      6.77369     10.15149        -0.004282      0.002145      0.001479
      8.07026      8.11469      8.19945         0.000278     -0.001489      0.003522
     10.86514     11.27777      7.96453         0.000496      0.003800      0.003202
      8.00020     11.50185     10.58801         0.002220      0.003116     -0.000666
      8.16183     11.64147      7.87079         0.007367     -0.005083      0.009657
      9.95015     13.20856      9.68152        -0.006348     -0.000359     -0.004309
     12.55294      9.92499      9.84746        -0.000601     -0.000146      0.005042
      9.73974     10.27033     12.51300         0.006350      0.002667      0.006213
     12.06613     11.59334     11.95741        -0.000470     -0.002152     -0.000058
     11.92096      8.63025     12.18368         0.001560      0.001296      0.003232
     11.54747      8.22380      7.30798         0.001013     -0.001625     -0.000807
      7.14898      8.59676     11.64736        -0.001238     -0.006864      0.002718
     10.13536      5.70649     10.51851        -0.000323     -0.003544     -0.005994
      7.27000      7.83882      7.40687        -0.006581      0.002303     -0.004525
     11.65402     11.33235      7.11781         0.001793      0.003857      0.000127
      7.09587     11.68680     11.28807         0.000789      0.002300      0.003339
      7.39607     11.80992      7.01634        -0.003323      0.006986     -0.004719
     10.24505     14.30657      9.91004        -0.002570      0.002980     -0.002793
     13.48117      9.83841      9.15970         0.002911     -0.002394      0.003089
      9.00598     10.38922     13.40169        -0.001163      0.003912      0.005165
     12.63335     12.48466     12.43570        -0.001104      0.002253      0.000245
     12.38988      7.76207     12.79289         0.005511      0.002889      0.006078
 -----------------------------------------------------------------------------------
    total drift:                                0.000388     -0.000044      0.000187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549200 eV

  energy  without entropy=     -215.53549200  energy(sigma->0) =     -215.53549200
 
 d Force =-0.4986299E-05[-0.699E-05,-0.299E-05]  d Energy =-0.4806916E-05-0.179E-06
 d Force =-0.2065010E+00[-0.206E+00,-0.207E+00]  d Ewald  =-0.2065010E+00 0.209E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2439: real time    1.2469


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  65/ 81
  Displacement:        2/  2
  Total:             130/162
    WAVPRE:  cpu time    0.3288: real time    0.3402
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   48.0234: real time   48.1539


--------------------------------------- Iteration    132(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7697: real time    0.7887
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.8639: real time    3.8733
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.9719: real time    6.0037

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.6360639E-05  (-0.2734738E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710022 magnetization 

 Broyden mixing:
  rms(total) = 0.86145E-03    rms(broyden)= 0.86030E-03
  rms(prec ) = 0.88230E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.10529008
  -Hartree energ DENC   =    -33038.55967856
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39401774
  PAW double counting   =     16386.36464907   -16389.76957542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46857411
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548569 eV

  energy without entropy =     -215.53548569  energy(sigma->0) =     -215.53548569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7702: real time    0.7724
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    3.4664: real time    3.4749
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3346: real time    6.3504

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.2356970E-05  (-0.3562898E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709707 magnetization 

 Broyden mixing:
  rms(total) = 0.53374E-03    rms(broyden)= 0.53330E-03
  rms(prec ) = 0.55280E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3050
  1.3050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.10529008
  -Hartree energ DENC   =    -33038.57307785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39447357
  PAW double counting   =     16386.56490881   -16389.96970726
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45576091
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548804 eV

  energy without entropy =     -215.53548804  energy(sigma->0) =     -215.53548804


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7692
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7397: real time    0.7416
  RMM-DIIS:  cpu time    3.2146: real time    3.2224
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.0796: real time    6.0944

 eigenvalue-minimisations  :   174
 total energy-change (2. order) : 0.7214112E-07  (-0.1587294E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710025 magnetization 

 Broyden mixing:
  rms(total) = 0.26860E-03    rms(broyden)= 0.26789E-03
  rms(prec ) = 0.28304E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3939
  0.8587  1.9291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.10529008
  -Hartree energ DENC   =    -33038.58199027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39484382
  PAW double counting   =     16386.70670943   -16390.11176645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44696011
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548797 eV

  energy without entropy =     -215.53548797  energy(sigma->0) =     -215.53548797


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7668
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7404: real time    0.7422
  RMM-DIIS:  cpu time    2.7865: real time    2.7933
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8517
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.6500: real time    5.6638

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.1818626E-06  (-0.5078949E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709490 magnetization 

 Broyden mixing:
  rms(total) = 0.15951E-03    rms(broyden)= 0.15835E-03
  rms(prec ) = 0.17574E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2535
  2.2402  0.9898  0.5304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.10529008
  -Hartree energ DENC   =    -33038.59078297
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39500370
  PAW double counting   =     16386.80764873   -16390.21255350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43847972
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548815 eV

  energy without entropy =     -215.53548815  energy(sigma->0) =     -215.53548815


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    132(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7674
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7348: real time    0.7366
  RMM-DIIS:  cpu time    2.3914: real time    2.3972
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3790: real time    4.3897

 eigenvalue-minimisations  :   114
 total energy-change (2. order) : 0.3401874E-07  (-0.8588035E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709490 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.10529008
  -Hartree energ DENC   =    -33038.59164454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39502022
  PAW double counting   =     16386.83904635   -16390.24405532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43753043
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548812 eV

  energy without entropy =     -215.53548812  energy(sigma->0) =     -215.53548812


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2713       3 -85.2751       4 -62.1596       5 -62.1577
       6 -62.2168       7 -62.2189       8 -62.1558       9 -62.1524      10 -62.2118
      11 -62.2140      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2173
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9366      20 -82.9661
      21 -82.9668      22 -82.9329      23 -82.9319      24 -82.9728      25 -82.9670
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0216     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4707      2.00000
      4     -48.3141      2.00000
      5     -48.3109      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0505      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7722      2.00000
     13     -28.7693      2.00000
     14     -28.7641      2.00000
     15     -28.7611      2.00000
     16     -28.7441      2.00000
     17     -28.7405      2.00000
     18     -28.7357      2.00000
     19     -28.7326      2.00000
     20     -28.7298      2.00000
     21     -28.7255      2.00000
     22     -15.3666      2.00000
     23     -14.8574      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2603      2.00000
     29     -14.2084      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1494      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8221      2.00000
     45     -11.8205      2.00000
     46     -11.7694      2.00000
     47     -11.7672      2.00000
     48     -11.7591      2.00000
     49     -11.7450      2.00000
     50     -11.7102      2.00000
     51     -11.6783      2.00000
     52     -11.6758      2.00000
     53     -11.6505      2.00000
     54     -11.5897      2.00000
     55     -11.5789      2.00000
     56     -11.3569      2.00000
     57     -11.3546      2.00000
     58     -11.3359      2.00000
     59     -11.3189      2.00000
     60     -11.2418      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9700      2.00000
     74      -7.4808      2.00000
     75      -7.2168      2.00000
     76      -7.2071      2.00000
     77      -7.0217      2.00000
     78      -7.0186      2.00000
     79      -6.1555      2.00000
     80      -6.1451      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8166      0.00000
     84      -2.8107      0.00000
     85      -2.5877      0.00000
     86      -2.2439      0.00000
     87      -2.2087      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9610      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8591      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7280      0.00000
     97      -1.6569      0.00000
     98      -1.6539      0.00000
     99      -1.5709      0.00000
    100      -1.4658      0.00000
    101      -1.3159      0.00000
    102      -1.1892      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.556   0.000   2.520
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.531   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8499: real time    0.8519
    FORLOC:  cpu time    0.1439: real time    0.1442
    FORNL :  cpu time    3.5756: real time    3.5844
    STRESS:  cpu time   11.1591: real time   11.1863
    FORCOR:  cpu time    0.9041: real time    0.9063
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.78724  7906.18306  6710.12378    47.92391   -19.46309   404.87301
  Hartree 11250.81756 11643.60394 10144.17339    73.14087   -57.63732   725.34124
  E(xc)    -741.38570  -743.56897  -741.59685    -0.17275     0.22508    -2.04108
  Local  -21224.98275-21724.43133-18969.87769  -126.22475    83.82137 -1191.07866
  n-local  -353.31252  -347.00834  -352.77209     0.53268    -0.60349     6.06813
  augment   305.53679   311.35433   306.13207     0.45455    -0.61102     5.34858
  Kinetic  2880.92868  2936.27815  2886.22932     4.35029    -5.73284    51.55714
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77201    -0.75046    -0.74936     0.00480    -0.00132     0.06836
  in kB      -0.14366    -0.13965    -0.13944     0.00089    -0.00025     0.01272
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.754E-06 0.463E-03 -.940E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   -.539E-03 0.267E-03 -.663E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.361E-03 0.475E-04 -.391E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.141E-03 0.797E-04 0.269E-05
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.421E-04 0.514E-04 -.145E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.341E-04 0.125E-03 -.497E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.552E-04 0.192E-03 -.104E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.289E-03 0.558E-04 -.658E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.137E-04 0.324E-04 -.327E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.434E-03 0.405E-03 -.310E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.207E-03 -.492E-04 -.240E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.162E-03 0.203E-04 0.756E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.959E-04 -.157E-04 -.150E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.102E-03 -.129E-03 -.918E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.847E-04 0.115E-03 -.101E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.121E-03 0.465E-04 -.984E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.542E-04 0.123E-04 -.962E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.121E-04 -.358E-04 -.104E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.165E-03 0.340E-03 -.259E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.273E-03 0.874E-04 -.198E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.111E-03 0.658E-04 -.305E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.876E+01 0.446E+02   0.155E-03 0.699E-03 0.109E-02
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.226E-03 -.627E-04 -.263E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.133E-04 0.423E-05 -.299E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.249E-04 -.111E-04 -.210E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.292E-04 0.110E-04 0.267E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.308E-04 -.454E-04 0.447E-04
 -----------------------------------------------------------------------------------------------
   0.171E+00 -.142E+01 0.284E+00   0.455E-12 0.682E-12 -.284E-12   -.168E+00 0.141E+01 -.281E+00   -.302E-02 0.277E-02 -.273E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001961     -0.002240     -0.011713
      9.43321     11.41925      9.27415         0.003892     -0.005129     -0.008337
     11.17089     10.08594     11.20853         0.001761     -0.001157     -0.005499
     10.78527      8.42036      8.15802        -0.003505     -0.004538      0.000724
      8.01872      8.65475     10.88428        -0.000942     -0.004913     -0.003266
      9.86849      6.77369     10.15149        -0.004290      0.002226      0.001464
      8.07026      8.11469      8.19945         0.000491     -0.001421      0.003731
     10.86514     11.27777      7.96453         0.000380      0.003968      0.003411
      8.00020     11.50185     10.58801         0.002540      0.003273     -0.001130
      8.16183     11.64147      7.87079         0.025676     -0.007240      0.031746
      9.95015     13.20856      9.68152        -0.006810     -0.000869     -0.004675
     12.55294      9.92499      9.84746        -0.000763     -0.000127      0.005059
      9.73974     10.27033     12.51300         0.006367      0.002664      0.006056
     12.06613     11.59334     11.95741        -0.000540     -0.002313     -0.000112
     11.92096      8.63025     12.18368         0.001491      0.001454      0.003085
     11.54747      8.22380      7.30798         0.001061     -0.001667     -0.000878
      7.14898      8.59676     11.64736        -0.001292     -0.006893      0.002748
     10.13536      5.70649     10.51851        -0.000317     -0.003594     -0.005990
      7.27000      7.83882      7.40687        -0.006712      0.002209     -0.004651
     11.65402     11.33235      7.11781         0.001904      0.003818     -0.000006
      7.09587     11.68680     11.28807         0.000590      0.002292      0.003532
      7.39607     11.81042      7.01684        -0.022865      0.010244     -0.027288
     10.24505     14.30657      9.91004        -0.002391      0.003352     -0.002649
     13.48117      9.83841      9.15970         0.002983     -0.002416      0.003064
      9.00598     10.38922     13.40169        -0.001184      0.003905      0.005213
     12.63335     12.48466     12.43570        -0.001098      0.002285      0.000241
     12.38988      7.76207     12.79289         0.005533      0.002825      0.006120
 -----------------------------------------------------------------------------------
    total drift:                                0.000392      0.000223      0.000306


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548812 eV

  energy  without entropy=     -215.53548812  energy(sigma->0) =     -215.53548812
 
 d Force =-0.3694305E-05[-0.852E-05, 0.113E-05]  d Energy =-0.3878195E-05 0.184E-06
 d Force =-0.1501346E+00[-0.150E+00,-0.150E+00]  d Ewald  =-0.1501346E+00 0.159E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2368: real time    1.2399


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  66/ 81
  Displacement:        1/  2
  Total:             131/162
    WAVPRE:  cpu time    0.3157: real time    0.3679
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   47.7148: real time   47.9016


--------------------------------------- Iteration    133(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7681: real time    0.7709
    SETDIJ:  cpu time    0.4693: real time    0.4705
     EDDAV:  cpu time    3.7802: real time    3.7895
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.8897: real time    5.9049

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.4680605E-05  (-0.5517003E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705382 magnetization 

 Broyden mixing:
  rms(total) = 0.16575E-02    rms(broyden)= 0.16560E-02
  rms(prec ) = 0.16970E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.59862729
  -Hartree energ DENC   =    -33038.16139675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39168082
  PAW double counting   =     16386.84999151   -16390.25510486
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.35766699
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548347 eV

  energy without entropy =     -215.53548347  energy(sigma->0) =     -215.53548347


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7717: real time    0.7740
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7386: real time    0.7404
  RMM-DIIS:  cpu time    3.5299: real time    3.5385
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4016: real time    6.4176

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4273235E-05  (-0.8106787E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705833 magnetization 

 Broyden mixing:
  rms(total) = 0.97134E-03    rms(broyden)= 0.97101E-03
  rms(prec ) = 0.10058E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5451
  1.5451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.59862729
  -Hartree energ DENC   =    -33038.12924329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39050730
  PAW double counting   =     16386.37620920   -16389.78150600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38846776
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548775 eV

  energy without entropy =     -215.53548775  energy(sigma->0) =     -215.53548775


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7819: real time    0.7838
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7397: real time    0.7415
  RMM-DIIS:  cpu time    3.4838: real time    3.4923
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.3653: real time    6.3809

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.5599613E-06  (-0.5490532E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705193 magnetization 

 Broyden mixing:
  rms(total) = 0.42062E-03    rms(broyden)= 0.42013E-03
  rms(prec ) = 0.45048E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4053
  0.8233  1.9872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.59862729
  -Hartree energ DENC   =    -33038.10354767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38947917
  PAW double counting   =     16385.95160388   -16389.35621459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41382079
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548719 eV

  energy without entropy =     -215.53548719  energy(sigma->0) =     -215.53548719


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7758: real time    0.7777
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7382: real time    0.7400
  RMM-DIIS:  cpu time    3.0606: real time    3.0680
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.9345: real time    5.9490

 eigenvalue-minimisations  :   169
 total energy-change (2. order) : 0.1091757E-06  (-0.1100266E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706328 magnetization 

 Broyden mixing:
  rms(total) = 0.24697E-03    rms(broyden)= 0.24622E-03
  rms(prec ) = 0.27208E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2536
  2.2211  0.9764  0.5633

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.59862729
  -Hartree energ DENC   =    -33038.08860222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38925458
  PAW double counting   =     16385.76123118   -16389.16616440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42821902
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548708 eV

  energy without entropy =     -215.53548708  energy(sigma->0) =     -215.53548708


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    133(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7699: real time    0.7718
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7389: real time    0.7407
  RMM-DIIS:  cpu time    2.5654: real time    2.5717
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5622: real time    4.5733

 eigenvalue-minimisations  :   129
 total energy-change (2. order) : 0.7186463E-07  (-0.1690015E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706328 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.59862729
  -Hartree energ DENC   =    -33038.08793170
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38925505
  PAW double counting   =     16385.69447192   -16389.09918048
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42911460
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548701 eV

  energy without entropy =     -215.53548701  energy(sigma->0) =     -215.53548701


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2722       3 -85.2755       4 -62.1599       5 -62.1580
       6 -62.2171       7 -62.2190       8 -62.1563       9 -62.1531      10 -62.2118
      11 -62.2147      12 -62.1573      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9722      17 -82.9710      18 -82.9355      19 -82.9367      20 -82.9665
      21 -82.9673      22 -82.9277      23 -82.9325      24 -82.9731      25 -82.9673
      26 -82.9289      27 -82.9346
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5951     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4713      2.00000
      4     -48.3145      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0604      2.00000
      9     -48.0512      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7615      2.00000
     16     -28.7436      2.00000
     17     -28.7390      2.00000
     18     -28.7360      2.00000
     19     -28.7300      2.00000
     20     -28.7259      2.00000
     21     -28.7227      2.00000
     22     -15.3670      2.00000
     23     -14.8579      2.00000
     24     -14.8548      2.00000
     25     -14.3889      2.00000
     26     -14.2677      2.00000
     27     -14.2639      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1491      2.00000
     40     -12.1462      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8222      2.00000
     45     -11.8191      2.00000
     46     -11.7689      2.00000
     47     -11.7668      2.00000
     48     -11.7592      2.00000
     49     -11.7443      2.00000
     50     -11.7102      2.00000
     51     -11.6772      2.00000
     52     -11.6761      2.00000
     53     -11.6497      2.00000
     54     -11.5886      2.00000
     55     -11.5787      2.00000
     56     -11.3569      2.00000
     57     -11.3532      2.00000
     58     -11.3351      2.00000
     59     -11.3172      2.00000
     60     -11.2412      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0363      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9812      2.00000
     73      -7.9705      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8172      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2448      0.00000
     87      -2.2090      0.00000
     88      -2.2070      0.00000
     89      -2.0755      0.00000
     90      -1.9628      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8607      0.00000
     94      -1.7966      0.00000
     95      -1.7363      0.00000
     96      -1.7294      0.00000
     97      -1.6573      0.00000
     98      -1.6546      0.00000
     99      -1.5720      0.00000
    100      -1.4664      0.00000
    101      -1.3167      0.00000
    102      -1.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.554   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.141
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8502: real time    0.8523
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5741: real time    3.5828
    STRESS:  cpu time   11.1645: real time   11.1917
    FORCOR:  cpu time    0.9033: real time    0.9055
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.23912  7906.00038  6710.34792    48.05760   -19.46647   404.73369
  Hartree 11250.41604 11643.32286 10144.34169    73.20539   -57.69020   725.37461
  E(xc)    -741.38026  -743.56286  -741.59022    -0.17259     0.22512    -2.04125
  Local  -21224.07420-21723.95543-18970.28479  -126.41126    83.88714 -1191.01763
  n-local  -353.29692  -347.00209  -352.76142     0.53083    -0.60482     6.07487
  augment   305.53863   311.35444   306.13261     0.45438    -0.61100     5.34937
  Kinetic  2880.90716  2936.25365  2886.17708     4.35036    -5.73022    51.54798
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81175    -0.75036    -0.79844     0.01471     0.00955     0.02162
  in kB      -0.15105    -0.13963    -0.14858     0.00274     0.00178     0.00402
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.426E-05 -.568E-03 0.124E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.914E-03 -.648E-03 0.119E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.558E-01 -.178E+01   0.510E-03 0.129E-04 0.532E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.266E-03 -.129E-03 -.486E-05
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.709E-04 -.826E-04 0.274E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.555E-04 -.258E-03 0.880E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.869E-04 -.376E-03 0.171E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.399E-03 -.122E-03 0.320E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.230E-03 -.103E-03 0.474E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.113E-02 -.415E-03 0.100E-02
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.320E+01   0.360E-03 -.218E-03 0.442E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.293E-03 -.341E-04 -.153E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.188E-03 0.344E-04 0.269E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.187E-03 0.224E-03 0.170E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.161E-03 -.233E-03 0.201E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.210E-03 -.859E-04 0.196E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.124E-03 -.258E-04 0.176E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.223E-04 0.378E-04 0.253E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.303E-03 -.615E-03 0.455E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.505E-03 -.176E-03 0.386E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.248E-03 -.138E-03 0.545E-03
   0.404E+03 -.198E+03 0.462E+03   -.443E+03 0.206E+03 -.507E+03   0.399E+02 -.874E+01 0.446E+02   -.427E-03 -.103E-03 -.182E-02
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.428E-03 -.310E-04 0.503E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.116E-04 -.122E-04 0.292E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.186E-04 0.711E-05 -.258E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.440E-04 -.584E-04 -.333E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.552E-04 0.787E-04 -.757E-04
 -----------------------------------------------------------------------------------------------
   0.218E+00 -.143E+01 0.294E+00   0.568E-12 0.341E-12 -.398E-12   -.223E+00 0.143E+01 -.300E+00   0.561E-02 -.404E-02 0.547E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001609     -0.001770     -0.011354
      9.43321     11.41925      9.27415         0.000082     -0.004500     -0.011221
     11.17089     10.08594     11.20853         0.001577     -0.001076     -0.005870
     10.78527      8.42036      8.15802        -0.003318     -0.004785      0.000450
      8.01872      8.65475     10.88428        -0.001207     -0.005124     -0.003076
      9.86849      6.77369     10.15149        -0.004339      0.002028      0.001431
      8.07026      8.11469      8.19945         0.000033     -0.001589      0.003281
     10.86514     11.27777      7.96453         0.000872      0.003877      0.002959
      8.00020     11.50185     10.58801         0.001860      0.003228     -0.000019
      8.16183     11.64147      7.87079        -0.019584      0.002424     -0.022109
      9.95015     13.20856      9.68152        -0.006023     -0.000095     -0.004051
     12.55294      9.92499      9.84746        -0.000408     -0.000212      0.004982
      9.73974     10.27033     12.51300         0.006285      0.002630      0.006413
     12.06613     11.59334     11.95741        -0.000288     -0.002076      0.000127
     11.92096      8.63025     12.18368         0.001607      0.001277      0.003335
     11.54747      8.22380      7.30798         0.000909     -0.001574     -0.000688
      7.14898      8.59676     11.64736        -0.001130     -0.006837      0.002631
     10.13536      5.70649     10.51851        -0.000317     -0.003404     -0.005991
      7.27000      7.83882      7.40687        -0.006456      0.002361     -0.004399
     11.65402     11.33235      7.11781         0.001536      0.003850      0.000327
      7.09587     11.68680     11.28807         0.001067      0.002245      0.003022
      7.39607     11.81042      7.01584         0.025547     -0.000333      0.028282
     10.24505     14.30657      9.91004        -0.002716      0.002798     -0.002920
     13.48117      9.83841      9.15970         0.002819     -0.002379      0.003177
      9.00598     10.38922     13.40169        -0.001075      0.003900      0.005095
     12.63335     12.48466     12.43570        -0.001192      0.002158      0.000173
     12.38988      7.76207     12.79289         0.005466      0.002977      0.006013
 -----------------------------------------------------------------------------------
    total drift:                                0.000124     -0.000003     -0.000260


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548701 eV

  energy  without entropy=     -215.53548701  energy(sigma->0) =     -215.53548701
 
 d Force =-0.4969145E-06[-0.283E-04, 0.273E-04]  d Energy =-0.1114353E-05 0.617E-06
 d Force = 0.5066628E+00[ 0.507E+00, 0.507E+00]  d Ewald  = 0.5066628E+00-0.114E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2379: real time    1.2409


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  66/ 81
  Displacement:        2/  2
  Total:             132/162
    WAVPRE:  cpu time    0.2946: real time    0.5155
    FEWALD:  cpu time    0.0008: real time    0.0007
    ORTHCH:  cpu time    0.2699: real time    0.2705
     LOOP+:  cpu time   48.4366: real time   48.7771


--------------------------------------- Iteration    134(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7706: real time    0.7730
    SETDIJ:  cpu time    0.4687: real time    0.4699
     EDDAV:  cpu time    3.8629: real time    3.8723
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.9727: real time    5.9878

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.1608303E-05  (-0.2726047E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707158 magnetization 

 Broyden mixing:
  rms(total) = 0.98939E-03    rms(broyden)= 0.98830E-03
  rms(prec ) = 0.10110E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80002881
  -Hartree energ DENC   =    -33038.26428169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39038483
  PAW double counting   =     16385.65411887   -16389.05863846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45548657
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548869 eV

  energy without entropy =     -215.53548869  energy(sigma->0) =     -215.53548869


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7680: real time    0.7703
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7385: real time    0.7403
  RMM-DIIS:  cpu time    3.4725: real time    3.4810
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3383: real time    6.3542

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.3297697E-05  (-0.4540107E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707257 magnetization 

 Broyden mixing:
  rms(total) = 0.60043E-03    rms(broyden)= 0.60001E-03
  rms(prec ) = 0.62072E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2620
  1.2620

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80002881
  -Hartree energ DENC   =    -33038.27375311
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39080951
  PAW double counting   =     16385.80739349   -16389.21192602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44643017
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549198 eV

  energy without entropy =     -215.53549198  energy(sigma->0) =     -215.53549198


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7724: real time    0.7743
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7405: real time    0.7424
  RMM-DIIS:  cpu time    3.1503: real time    3.1580
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.0239: real time    6.0386

 eigenvalue-minimisations  :   173
 total energy-change (2. order) :-0.1006811E-06  (-0.1425259E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707197 magnetization 

 Broyden mixing:
  rms(total) = 0.29075E-03    rms(broyden)= 0.29010E-03
  rms(prec ) = 0.30083E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5729
  0.9869  2.1588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80002881
  -Hartree energ DENC   =    -33038.28086442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39105184
  PAW double counting   =     16385.92118732   -16389.32580407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43947708
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549208 eV

  energy without entropy =     -215.53549208  energy(sigma->0) =     -215.53549208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7749: real time    0.7768
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7404: real time    0.7422
  RMM-DIIS:  cpu time    2.8974: real time    2.9044
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.7719: real time    5.7860

 eigenvalue-minimisations  :   156
 total energy-change (2. order) :-0.4745416E-06  (-0.4754366E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707163 magnetization 

 Broyden mixing:
  rms(total) = 0.12922E-03    rms(broyden)= 0.12779E-03
  rms(prec ) = 0.14101E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2876
  2.2799  0.9802  0.6028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80002881
  -Hartree energ DENC   =    -33038.28554240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39119264
  PAW double counting   =     16386.01606768   -16389.42077436
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43485044
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549256 eV

  energy without entropy =     -215.53549256  energy(sigma->0) =     -215.53549256


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    134(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7767: real time    0.7786
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7356: real time    0.7374
  RMM-DIIS:  cpu time    2.3032: real time    2.3089
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3030: real time    4.3135

 eigenvalue-minimisations  :   116
 total energy-change (2. order) :-0.1095032E-08  (-0.6521802E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707163 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.80002881
  -Hartree energ DENC   =    -33038.28580317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39118813
  PAW double counting   =     16386.02863853   -16389.43334820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43458217
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549256 eV

  energy without entropy =     -215.53549256  energy(sigma->0) =     -215.53549256


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2720       3 -85.2753       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1561       9 -62.1529      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9664
      21 -82.9672      22 -82.9302      23 -82.9313      24 -82.9731      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5941     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4736      2.00000
      3     -48.4711      2.00000
      4     -48.3143      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1896      2.00000
      8     -48.0603      2.00000
      9     -48.0511      2.00000
     10     -28.8823      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7643      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7395      2.00000
     18     -28.7346      2.00000
     19     -28.7300      2.00000
     20     -28.7280      2.00000
     21     -28.7250      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8197      2.00000
     46     -11.7691      2.00000
     47     -11.7668      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6757      2.00000
     53     -11.6500      2.00000
     54     -11.5889      2.00000
     55     -11.5789      2.00000
     56     -11.3568      2.00000
     57     -11.3538      2.00000
     58     -11.3355      2.00000
     59     -11.3176      2.00000
     60     -11.2414      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9305      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1454      2.00000
     81      -6.1167      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8110      0.00000
     85      -2.5881      0.00000
     86      -2.2445      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0754      0.00000
     90      -1.9622      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8604      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7290      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4661      0.00000
    101      -1.3166      0.00000
    102      -1.1894      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8508: real time    0.8529
    FORLOC:  cpu time    0.1435: real time    0.1438
    FORNL :  cpu time    3.5750: real time    3.5837
    STRESS:  cpu time   11.1700: real time   11.1972
    FORCOR:  cpu time    0.9040: real time    0.9062
    FORHAR:  cpu time    0.3178: real time    0.3186
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.59383  7905.95788  6710.23711    48.21171   -19.50323   404.83534
  Hartree 11250.63573 11643.40806 10144.23944    73.33140   -57.68186   725.37083
  E(xc)    -741.38180  -743.56521  -741.59259    -0.17230     0.22505    -2.04109
  Local  -21224.62073-21724.02205-18970.06364  -126.68973    83.90664 -1191.09118
  n-local  -353.30432  -347.00052  -352.76516     0.53039    -0.60346     6.07127
  augment   305.53731   311.35430   306.13219     0.45410    -0.61087     5.34892
  Kinetic  2880.90797  2936.26196  2886.19905     4.34020    -5.73165    51.55089
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79331    -0.76688    -0.77489     0.00577     0.00062     0.04497
  in kB      -0.14762    -0.14270    -0.14419     0.00107     0.00011     0.00837
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.911E-04 0.890E-04 0.952E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   -.295E-03 -.199E-03 -.259E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.215E-03 -.165E-03 -.193E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.696E-04 0.266E-04 0.103E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.213E-04 0.260E-04 -.732E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.128E-04 0.985E-04 -.221E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.475E-04 0.116E-03 -.624E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.685E-04 -.645E-04 -.162E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.192E-03 -.634E-04 -.916E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.685E-03 0.971E-04 -.474E-03
   0.368E+01 -.261E+03 0.257E+02   -.783E+01 0.245E+03 -.289E+02   0.415E+01 0.156E+02 0.320E+01   0.635E-04 -.165E-03 -.176E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.177E-03 -.340E-04 0.128E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.127E-03 -.675E-04 -.156E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.134E-03 -.274E-03 -.995E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.125E-03 0.162E-03 -.152E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.703E-04 0.208E-04 -.346E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.274E-04 0.234E-04 -.655E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.149E-04 0.566E-04 -.201E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.810E-04 0.218E-03 -.114E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.156E-03 -.789E-04 -.133E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.146E-03 -.499E-04 -.160E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.304E-03 -.128E-03 0.162E-02
   -.884E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.909E-03 0.277E-03 -.264E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.419E-04 -.578E-04 0.203E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.160E-04 -.539E-04 -.320E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.112E-04 -.167E-03 0.509E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.268E-04 0.109E-04 -.301E-04
 -----------------------------------------------------------------------------------------------
   0.214E+00 -.143E+01 0.289E+00   0.568E-13 0.171E-12 -.455E-12   -.213E+00 0.144E+01 -.288E+00   -.104E-02 -.346E-03 -.850E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001740     -0.001936     -0.011593
      9.43321     11.41925      9.27415         0.001745     -0.003873     -0.009361
     11.17089     10.08594     11.20853         0.001653     -0.001125     -0.005702
     10.78527      8.42036      8.15802        -0.003424     -0.004678      0.000589
      8.01872      8.65475     10.88428        -0.001057     -0.005039     -0.003195
      9.86849      6.77369     10.15149        -0.004334      0.002129      0.001476
      8.07026      8.11469      8.19945         0.000239     -0.001527      0.003482
     10.86514     11.27777      7.96453         0.000703      0.003974      0.003234
      8.00020     11.50185     10.58801         0.001978      0.003117     -0.000341
      8.16183     11.64147      7.87079         0.002628     -0.002572      0.004293
      9.95015     13.20856      9.68152        -0.001704      0.010784     -0.002020
     12.55294      9.92499      9.84746        -0.000598     -0.000153      0.005055
      9.73974     10.27033     12.51300         0.006373      0.002658      0.006208
     12.06613     11.59334     11.95741        -0.000418     -0.002175      0.000003
     11.92096      8.63025     12.18368         0.001516      0.001435      0.003162
     11.54747      8.22380      7.30798         0.000979     -0.001606     -0.000767
      7.14898      8.59676     11.64736        -0.001212     -0.006863      0.002698
     10.13536      5.70649     10.51851        -0.000313     -0.003509     -0.006002
      7.27000      7.83882      7.40687        -0.006542      0.002278     -0.004477
     11.65402     11.33235      7.11781         0.001705      0.003807      0.000185
      7.09587     11.68680     11.28807         0.000937      0.002271      0.003206
      7.39607     11.81042      7.01634         0.001520      0.004964      0.000665
     10.24555     14.30657      9.91004        -0.006700     -0.008942     -0.005323
     13.48117      9.83841      9.15970         0.002876     -0.002397      0.003123
      9.00598     10.38922     13.40169        -0.001140      0.003901      0.005147
     12.63335     12.48466     12.43570        -0.001169      0.002196      0.000184
     12.38988      7.76207     12.79289         0.005502      0.002882      0.006071
 -----------------------------------------------------------------------------------
    total drift:                                0.000356      0.000124      0.000110


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549256 eV

  energy  without entropy=     -215.53549256  energy(sigma->0) =     -215.53549256
 
 d Force = 0.4882793E-05[-0.302E-05, 0.128E-04]  d Energy = 0.5554182E-05-0.671E-06
 d Force =-0.2014015E+00[-0.201E+00,-0.201E+00]  d Ewald  =-0.2014015E+00-0.282E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2476: real time    1.2507


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  67/ 81
  Displacement:        1/  2
  Total:             133/162
    WAVPRE:  cpu time    0.3380: real time    0.3403
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   47.7535: real time   47.8732


--------------------------------------- Iteration    135(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7794: real time    0.7830
    SETDIJ:  cpu time    0.4691: real time    0.4702
     EDDAV:  cpu time    3.7003: real time    3.7106
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8504: real time    0.8528
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8196: real time    5.8370

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2245684E-05  (-0.5424686E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708818 magnetization 

 Broyden mixing:
  rms(total) = 0.10770E-02    rms(broyden)= 0.10756E-02
  rms(prec ) = 0.11042E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90378125
  -Hartree energ DENC   =    -33038.36218475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39229482
  PAW double counting   =     16386.03645820   -16389.44121253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46301282
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549031 eV

  energy without entropy =     -215.53549031  energy(sigma->0) =     -215.53549031


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7779: real time    0.7807
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7410: real time    0.7433
  RMM-DIIS:  cpu time    3.5130: real time    3.5227
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.3910: real time    6.4090

 eigenvalue-minimisations  :   188
 total energy-change (2. order) :-0.4664300E-05  (-0.6228275E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708514 magnetization 

 Broyden mixing:
  rms(total) = 0.67003E-03    rms(broyden)= 0.66963E-03
  rms(prec ) = 0.69175E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3045
  1.3045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90378125
  -Hartree energ DENC   =    -33038.37301519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39270689
  PAW double counting   =     16386.20038804   -16389.60508642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45265507
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549498 eV

  energy without entropy =     -215.53549498  energy(sigma->0) =     -215.53549498


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7777: real time    0.7800
    SETDIJ:  cpu time    0.4687: real time    0.4702
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.3163: real time    3.3258
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8512: real time    0.8536
    MIXING:  cpu time    0.0220: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    6.1966: real time    6.2142

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.2959132E-07  (-0.2408639E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708707 magnetization 

 Broyden mixing:
  rms(total) = 0.31817E-03    rms(broyden)= 0.31757E-03
  rms(prec ) = 0.33042E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5054
  0.9497  2.0611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90378125
  -Hartree energ DENC   =    -33038.38053244
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39300800
  PAW double counting   =     16386.32587058   -16389.73072144
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44528641
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549495 eV

  energy without entropy =     -215.53549495  energy(sigma->0) =     -215.53549495


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7754: real time    0.7773
    SETDIJ:  cpu time    0.4691: real time    0.4706
    EDDIAG:  cpu time    0.7415: real time    0.7437
  RMM-DIIS:  cpu time    2.8831: real time    2.8909
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8522: real time    0.8542
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.7618: real time    5.7774

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.3138739E-06  (-0.7341000E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708267 magnetization 

 Broyden mixing:
  rms(total) = 0.18536E-03    rms(broyden)= 0.18437E-03
  rms(prec ) = 0.20461E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2610
  2.2445  1.0124  0.5261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90378125
  -Hartree energ DENC   =    -33038.38802096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39316075
  PAW double counting   =     16386.42482336   -16389.82954690
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43807827
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549526 eV

  energy without entropy =     -215.53549526  energy(sigma->0) =     -215.53549526


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    135(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7739: real time    0.7761
    SETDIJ:  cpu time    0.4695: real time    0.4710
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    2.4245: real time    2.4317
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4273: real time    4.4400

 eigenvalue-minimisations  :   120
 total energy-change (2. order) : 0.3381138E-07  (-0.1176446E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.90378125
  -Hartree energ DENC   =    -33038.38786676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39316432
  PAW double counting   =     16386.44321068   -16389.84802512
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43814512
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549523 eV

  energy without entropy =     -215.53549523  energy(sigma->0) =     -215.53549523


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2716       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1526      10 -62.2115
      11 -62.2143      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9669      22 -82.9300      23 -82.9330      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5938     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4709      2.00000
      4     -48.3143      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0507      2.00000
     10     -28.8823      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7643      2.00000
     15     -28.7612      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7372      2.00000
     19     -28.7300      2.00000
     20     -28.7279      2.00000
     21     -28.7263      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6762      2.00000
     53     -11.6502      2.00000
     54     -11.5894      2.00000
     55     -11.5788      2.00000
     56     -11.3571      2.00000
     57     -11.3540      2.00000
     58     -11.3355      2.00000
     59     -11.3184      2.00000
     60     -11.2416      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0366      2.00000
     65     -10.9305      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2170      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0188      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8109      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2088      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9616      0.00000
     91      -1.9574      0.00000
     92      -1.8709      0.00000
     93      -1.8594      0.00000
     94      -1.7963      0.00000
     95      -1.7361      0.00000
     96      -1.7285      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5713      0.00000
    100      -1.4661      0.00000
    101      -1.3160      0.00000
    102      -1.1894      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8486: real time    0.8510
    FORLOC:  cpu time    0.1447: real time    0.1450
    FORNL :  cpu time    3.5752: real time    3.5850
    STRESS:  cpu time   11.1771: real time   11.2081
    FORCOR:  cpu time    0.9043: real time    0.9068
    FORHAR:  cpu time    0.3180: real time    0.3187
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.43247  7906.22542  6710.23469    47.76970   -19.42637   404.77137
  Hartree 11250.59644 11643.51860 10144.27299    73.01637   -57.64375   725.33900
  E(xc)    -741.38432  -743.56679  -741.59465    -0.17304     0.22516    -2.04125
  Local  -21224.43575-21724.36579-18970.09726  -125.94766    83.80005 -1190.99860
  n-local  -353.30484  -347.00947  -352.76801     0.53309    -0.60491     6.07178
  augment   305.53760   311.35375   306.13199     0.45474    -0.61125     5.34910
  Kinetic  2880.92760  2936.26923  2886.20728     4.36011    -5.73180    51.55460
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79211    -0.73636    -0.77428     0.01332     0.00714     0.04601
  in kB      -0.14740    -0.13703    -0.14408     0.00248     0.00133     0.00856
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.134E-03 0.445E-03 0.454E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   0.115E-03 0.544E-03 -.114E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.209E-03 0.166E-03 -.273E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.672E-04 0.565E-04 0.750E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.922E-04 0.187E-04 -.691E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.379E-05 0.979E-04 -.161E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.751E-04 0.577E-04 0.601E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.971E-04 0.141E-03 0.128E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.205E-03 0.139E-03 -.124E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.110E-03 0.177E-03 0.637E-04
   0.351E+01 -.261E+03 0.258E+02   -.765E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.339E-03 0.445E-03 0.304E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.811E-04 0.836E-04 0.520E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.820E-04 0.538E-04 -.934E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.495E-04 0.113E-03 -.795E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.489E-04 0.993E-04 -.636E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.202E-04 0.152E-04 0.157E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.220E-04 -.269E-04 -.153E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.169E-04 -.857E-04 0.248E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.259E-04 0.140E-04 -.443E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.741E-05 0.204E-03 0.379E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.112E-03 0.145E-03 -.617E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.895E-04 0.160E-03 0.893E-05
   -.882E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.186E-02 -.487E-03 0.205E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.273E-05 0.102E-03 0.264E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.615E-04 0.649E-04 -.278E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.434E-04 0.286E-03 -.117E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.134E-04 -.324E-05 0.196E-04
 -----------------------------------------------------------------------------------------------
   0.178E+00 -.141E+01 0.292E+00   0.568E-13 0.341E-12 -.341E-12   -.177E+00 0.141E+01 -.292E+00   -.173E-02 0.303E-02 -.192E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001847     -0.002130     -0.011491
      9.43321     11.41925      9.27415         0.002484     -0.005877     -0.009862
     11.17089     10.08594     11.20853         0.001792     -0.001134     -0.005571
     10.78527      8.42036      8.15802        -0.003452     -0.004592      0.000653
      8.01872      8.65475     10.88428        -0.001008     -0.004954     -0.003212
      9.86849      6.77369     10.15149        -0.004299      0.002239      0.001398
      8.07026      8.11469      8.19945         0.000305     -0.001502      0.003548
     10.86514     11.27777      7.96453         0.000534      0.003908      0.003087
      8.00020     11.50185     10.58801         0.002395      0.003423     -0.000846
      8.16183     11.64147      7.87079         0.003123     -0.002234      0.004993
      9.95015     13.20856      9.68152        -0.011198     -0.011642     -0.006787
     12.55294      9.92499      9.84746        -0.000683     -0.000171      0.005030
      9.73974     10.27033     12.51300         0.006328      0.002636      0.006141
     12.06613     11.59334     11.95741        -0.000486     -0.002310     -0.000058
     11.92096      8.63025     12.18368         0.001520      0.001424      0.003170
     11.54747      8.22380      7.30798         0.001018     -0.001645     -0.000808
      7.14898      8.59676     11.64736        -0.001230     -0.006870      0.002711
     10.13536      5.70649     10.51851        -0.000316     -0.003542     -0.005974
      7.27000      7.83882      7.40687        -0.006562      0.002295     -0.004509
     11.65402     11.33235      7.11781         0.001790      0.003820      0.000149
      7.09587     11.68680     11.28807         0.000698      0.002243      0.003416
      7.39607     11.81042      7.01634         0.001261      0.004887      0.000389
     10.24455     14.30657      9.91004         0.001597      0.015077     -0.000195
     13.48117      9.83841      9.15970         0.002944     -0.002401      0.003104
      9.00598     10.38922     13.40169        -0.001139      0.003908      0.005184
     12.63335     12.48466     12.43570        -0.001086      0.002269      0.000260
     12.38988      7.76207     12.79289         0.005516      0.002873      0.006080
 -----------------------------------------------------------------------------------
    total drift:                                0.000106      0.000068      0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549523 eV

  energy  without entropy=     -215.53549523  energy(sigma->0) =     -215.53549523
 
 d Force = 0.2551366E-05[-0.160E-05, 0.670E-05]  d Energy = 0.2667992E-05-0.117E-06
 d Force =-0.1037524E+00[-0.104E+00,-0.104E+00]  d Ewald  =-0.1037524E+00 0.342E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2447: real time    1.2485


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  67/ 81
  Displacement:        2/  2
  Total:             134/162
    WAVPRE:  cpu time    0.3118: real time    0.3665
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2703: real time    0.2709
     LOOP+:  cpu time   47.9190: real time   48.1094


--------------------------------------- Iteration    136(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7770: real time    0.7820
    SETDIJ:  cpu time    0.4683: real time    0.4698
     EDDAV:  cpu time    3.8593: real time    3.8699
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8517
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    5.9750: real time    5.9946

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.1209481E-04  (-0.2783603E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704969 magnetization 

 Broyden mixing:
  rms(total) = 0.13062E-02    rms(broyden)= 0.13054E-02
  rms(prec ) = 0.13365E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50744434
  -Hartree energ DENC   =    -33038.05316646
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39042856
  PAW double counting   =     16386.45331160   -16389.85822724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37365949
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548317 eV

  energy without entropy =     -215.53548317  energy(sigma->0) =     -215.53548317


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7805: real time    0.7828
    SETDIJ:  cpu time    0.4690: real time    0.4705
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    3.4505: real time    3.4603
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8521
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.3299: real time    6.3478

 eigenvalue-minimisations  :   186
 total energy-change (2. order) :-0.2139052E-05  (-0.4472721E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705321 magnetization 

 Broyden mixing:
  rms(total) = 0.73636E-03    rms(broyden)= 0.73601E-03
  rms(prec ) = 0.76377E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5329
  1.5329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50744434
  -Hartree energ DENC   =    -33038.02700214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38944851
  PAW double counting   =     16386.05875793   -16389.46380422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39871524
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548531 eV

  energy without entropy =     -215.53548531  energy(sigma->0) =     -215.53548531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7767: real time    0.7786
    SETDIJ:  cpu time    0.4685: real time    0.4700
    EDDIAG:  cpu time    0.7393: real time    0.7414
  RMM-DIIS:  cpu time    3.3721: real time    3.3815
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8532
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.2476: real time    6.2652

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.5752299E-06  (-0.3092994E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704848 magnetization 

 Broyden mixing:
  rms(total) = 0.32422E-03    rms(broyden)= 0.32362E-03
  rms(prec ) = 0.34664E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4011
  0.8232  1.9790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50744434
  -Hartree energ DENC   =    -33038.00636081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38865335
  PAW double counting   =     16385.72030158   -16389.12482451
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41908419
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548473 eV

  energy without entropy =     -215.53548473  energy(sigma->0) =     -215.53548473


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7715: real time    0.7738
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7356: real time    0.7378
  RMM-DIIS:  cpu time    2.9638: real time    2.9722
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8497: real time    0.8522
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.8298: real time    5.8463

 eigenvalue-minimisations  :   157
 total energy-change (2. order) : 0.2410015E-06  (-0.6321872E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705662 magnetization 

 Broyden mixing:
  rms(total) = 0.19264E-03    rms(broyden)= 0.19168E-03
  rms(prec ) = 0.21195E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2559
  2.2358  0.9726  0.5593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50744434
  -Hartree energ DENC   =    -33037.99469062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38845297
  PAW double counting   =     16385.56863456   -16388.97335724
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43035401
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548449 eV

  energy without entropy =     -215.53548449  energy(sigma->0) =     -215.53548449


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    136(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7688: real time    0.7711
    SETDIJ:  cpu time    0.4691: real time    0.4702
    EDDIAG:  cpu time    0.7384: real time    0.7405
  RMM-DIIS:  cpu time    2.3907: real time    2.3973
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3858: real time    4.3980

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.9050564E-07  (-0.9804953E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705662 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50744434
  -Hartree energ DENC   =    -33037.99362804
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38844125
  PAW double counting   =     16385.51196759   -16388.91652734
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43156773
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548440 eV

  energy without entropy =     -215.53548440  energy(sigma->0) =     -215.53548440


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2793       2 -85.2723       3 -85.2756       4 -62.1599       5 -62.1581
       6 -62.2172       7 -62.2192       8 -62.1564       9 -62.1531      10 -62.2121
      11 -62.2143      12 -62.1574      13 -62.1579      14 -62.2093      15 -62.2177
      16 -82.9723      17 -82.9711      18 -82.9356      19 -82.9368      20 -82.9666
      21 -82.9674      22 -82.9306      23 -82.9288      24 -82.9732      25 -82.9674
      26 -82.9289      27 -82.9347
 
 
 
 E-fermi :  -6.0221     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4739      2.00000
      3     -48.4714      2.00000
      4     -48.3146      2.00000
      5     -48.3117      2.00000
      6     -48.2558      2.00000
      7     -48.1898      2.00000
      8     -48.0605      2.00000
      9     -48.0513      2.00000
     10     -28.8825      2.00000
     11     -28.8771      2.00000
     12     -28.7726      2.00000
     13     -28.7692      2.00000
     14     -28.7645      2.00000
     15     -28.7616      2.00000
     16     -28.7436      2.00000
     17     -28.7396      2.00000
     18     -28.7322      2.00000
     19     -28.7301      2.00000
     20     -28.7283      2.00000
     21     -28.7217      2.00000
     22     -15.3671      2.00000
     23     -14.8580      2.00000
     24     -14.8549      2.00000
     25     -14.3890      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2608      2.00000
     29     -14.2088      2.00000
     30     -14.2064      2.00000
     31     -14.1852      2.00000
     32     -13.8727      2.00000
     33     -13.8698      2.00000
     34     -12.4631      2.00000
     35     -12.4459      2.00000
     36     -12.2827      2.00000
     37     -12.2810      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9671      2.00000
     42     -11.9396      2.00000
     43     -11.9339      2.00000
     44     -11.8221      2.00000
     45     -11.8193      2.00000
     46     -11.7688      2.00000
     47     -11.7665      2.00000
     48     -11.7592      2.00000
     49     -11.7444      2.00000
     50     -11.7102      2.00000
     51     -11.6779      2.00000
     52     -11.6751      2.00000
     53     -11.6496      2.00000
     54     -11.5884      2.00000
     55     -11.5789      2.00000
     56     -11.3564      2.00000
     57     -11.3534      2.00000
     58     -11.3356      2.00000
     59     -11.3164      2.00000
     60     -11.2410      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0361      2.00000
     65     -10.9307      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9672      2.00000
     70      -8.2205      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9705      2.00000
     74      -7.4814      2.00000
     75      -7.2172      2.00000
     76      -7.2077      2.00000
     77      -7.0222      2.00000
     78      -7.0192      2.00000
     79      -6.1561      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4007      0.00000
     83      -2.8173      0.00000
     84      -2.8112      0.00000
     85      -2.5883      0.00000
     86      -2.2450      0.00000
     87      -2.2092      0.00000
     88      -2.2070      0.00000
     89      -2.0756      0.00000
     90      -1.9630      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8608      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7296      0.00000
     97      -1.6575      0.00000
     98      -1.6547      0.00000
     99      -1.5721      0.00000
    100      -1.4666      0.00000
    101      -1.3168      0.00000
    102      -1.1897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.518
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.141
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.458  18.324 130.928
 
    CHARGE:  cpu time    0.8498: real time    0.8523
    FORLOC:  cpu time    0.1444: real time    0.1447
    FORNL :  cpu time    3.5739: real time    3.5841
    STRESS:  cpu time   11.1743: real time   11.2053
    FORCOR:  cpu time    0.9032: real time    0.9058
    FORHAR:  cpu time    0.3172: real time    0.3183
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.38959  7905.98138  6710.12526    47.90891   -19.52221   404.76496
  Hartree 11250.43641 11643.47112 10144.08053    73.15485   -57.67445   725.33714
  E(xc)    -741.37914  -743.56206  -741.58966    -0.17280     0.22500    -2.04122
  Local  -21224.22043-21724.12995-18969.78737  -126.23448    83.90949 -1190.99333
  n-local  -353.29972  -346.99397  -352.76214     0.53444    -0.60197     6.07194
  augment   305.53785   311.35521   306.13239     0.45491    -0.61068     5.34906
  Kinetic  2880.90212  2936.23474  2886.18728     4.34928    -5.73235    51.55367
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79462    -0.80484    -0.77503    -0.00489    -0.00717     0.04222
  in kB      -0.14787    -0.14977    -0.14422    -0.00091    -0.00133     0.00786
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.219E-03 -.582E-03 -.167E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.116E-03 -.140E-02 -.840E-05
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   0.247E-03 -.410E-03 0.304E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.122E-03 -.810E-04 -.168E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.176E-03 -.496E-04 0.125E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.256E-04 -.190E-03 0.472E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.150E-03 -.833E-04 -.146E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.242E-05 -.425E-03 -.154E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.207E-03 -.420E-03 0.309E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.103E-03 -.494E-03 -.696E-04
   0.353E+01 -.261E+03 0.257E+02   -.766E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.320E+01   -.104E-03 -.127E-02 -.216E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.149E-03 -.194E-03 -.106E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.133E-03 -.179E-03 0.161E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.157E-03 -.285E-03 0.181E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.901E-04 -.191E-03 0.117E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.157E-04 0.699E-05 0.738E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.617E-05 0.961E-05 -.149E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.286E-04 0.164E-03 -.397E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.490E-04 0.511E-04 0.461E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.850E-05 -.514E-03 -.176E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.224E-03 -.504E-03 0.434E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.211E-03 -.503E-03 -.191E-03
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.572E+02 -.119E+02   0.948E-03 0.109E-02 0.823E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.125E-04 -.221E-03 -.424E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.653E-04 -.248E-03 0.783E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.188E-03 -.632E-03 0.247E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.322E-04 -.102E-04 -.333E-04
 -----------------------------------------------------------------------------------------------
   0.183E+00 -.144E+01 0.281E+00   0.227E-12 0.568E-12 -.625E-12   -.182E+00 0.145E+01 -.280E+00   0.195E-03 -.756E-02 -.131E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001749     -0.001814     -0.011498
      9.43321     11.41925      9.27415         0.003080     -0.002136     -0.008879
     11.17089     10.08594     11.20853         0.001423     -0.001317     -0.005933
     10.78527      8.42036      8.15802        -0.003307     -0.004770      0.000468
      8.01872      8.65475     10.88428        -0.001204     -0.005104     -0.003057
      9.86849      6.77369     10.15149        -0.004311      0.001972      0.001462
      8.07026      8.11469      8.19945         0.000105     -0.001661      0.003360
     10.86514     11.27777      7.96453         0.000993      0.003772      0.002731
      8.00020     11.50185     10.58801         0.001721      0.003178     -0.000252
      8.16183     11.64147      7.87079         0.002500     -0.002690      0.004268
      9.95015     13.20856      9.68152         0.004872      0.042789      0.004412
     12.55294      9.92499      9.84746        -0.000358     -0.000221      0.004989
      9.73974     10.27033     12.51300         0.006272      0.002632      0.006477
     12.06613     11.59334     11.95741        -0.000210     -0.001852      0.000186
     11.92096      8.63025     12.18368         0.001623      0.001378      0.003292
     11.54747      8.22380      7.30798         0.000915     -0.001606     -0.000712
      7.14898      8.59676     11.64736        -0.001140     -0.006860      0.002617
     10.13536      5.70649     10.51851        -0.000350     -0.003395     -0.006027
      7.27000      7.83882      7.40687        -0.006490      0.002328     -0.004430
     11.65402     11.33235      7.11781         0.001485      0.003877      0.000433
      7.09587     11.68680     11.28807         0.001113      0.002263      0.003071
      7.39607     11.81042      7.01634         0.001658      0.004991      0.000831
     10.24505     14.30707      9.91004        -0.014501     -0.042273     -0.012084
     13.48117      9.83841      9.15970         0.002769     -0.002380      0.003181
      9.00598     10.38922     13.40169        -0.001059      0.003896      0.005020
     12.63335     12.48466     12.43570        -0.001283      0.002049      0.000086
     12.38988      7.76207     12.79289         0.005432      0.002952      0.005987
 -----------------------------------------------------------------------------------
    total drift:                                0.000464      0.000317      0.000173


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548440 eV

  energy  without entropy=     -215.53548440  energy(sigma->0) =     -215.53548440
 
 d Force =-0.1002507E-04[-0.284E-04, 0.834E-05]  d Energy =-0.1082868E-04 0.804E-06
 d Force = 0.3963369E+00[ 0.396E+00, 0.396E+00]  d Ewald  = 0.3963369E+00 0.907E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2382: real time    1.2416


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  68/ 81
  Displacement:        1/  2
  Total:             135/162
    WAVPRE:  cpu time    0.3355: real time    0.3394
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.1015: real time   48.2433


--------------------------------------- Iteration    137(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7697: real time    0.7734
    SETDIJ:  cpu time    0.4690: real time    0.4702
     EDDAV:  cpu time    3.8539: real time    3.8633
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.9645: real time    5.9809

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.7516195E-05  (-0.5631538E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710794 magnetization 

 Broyden mixing:
  rms(total) = 0.20298E-02    rms(broyden)= 0.20287E-02
  rms(prec ) = 0.20758E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19656119
  -Hartree energ DENC   =    -33038.58437853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39275749
  PAW double counting   =     16385.47975482   -16388.88415251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.53440495
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547697 eV

  energy without entropy =     -215.53547697  energy(sigma->0) =     -215.53547697


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7678: real time    0.7701
    SETDIJ:  cpu time    0.4693: real time    0.4704
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.5596: real time    3.5683
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4291: real time    6.4452

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.6329570E-05  (-0.1019534E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710391 magnetization 

 Broyden mixing:
  rms(total) = 0.11083E-02    rms(broyden)= 0.11080E-02
  rms(prec ) = 0.11496E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5158
  1.5158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19656119
  -Hartree energ DENC   =    -33038.62635061
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39434302
  PAW double counting   =     16386.10840874   -16389.51253522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49429594
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548330 eV

  energy without entropy =     -215.53548330  energy(sigma->0) =     -215.53548330


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7716: real time    0.7735
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.4490: real time    3.4574
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3240: real time    6.3394

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.1013304E-05  (-0.7347012E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710958 magnetization 

 Broyden mixing:
  rms(total) = 0.47158E-03    rms(broyden)= 0.47113E-03
  rms(prec ) = 0.50138E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4409
  0.8873  1.9946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19656119
  -Hartree energ DENC   =    -33038.65918986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39553948
  PAW double counting   =     16386.64419555   -16390.04911195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46186220
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548229 eV

  energy without entropy =     -215.53548229  energy(sigma->0) =     -215.53548229


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7647: real time    0.7665
    SETDIJ:  cpu time    0.4693: real time    0.4705
    EDDIAG:  cpu time    0.7427: real time    0.7445
  RMM-DIIS:  cpu time    3.1733: real time    3.1810
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    6.0424: real time    6.0572

 eigenvalue-minimisations  :   173
 total energy-change (2. order) : 0.2705638E-06  (-0.1269511E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709725 magnetization 

 Broyden mixing:
  rms(total) = 0.28458E-03    rms(broyden)= 0.28391E-03
  rms(prec ) = 0.31333E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2762
  2.2527  0.9862  0.5898

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19656119
  -Hartree energ DENC   =    -33038.67750447
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39584539
  PAW double counting   =     16386.89503782   -16390.29972391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44408355
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548202 eV

  energy without entropy =     -215.53548202  energy(sigma->0) =     -215.53548202


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7648: real time    0.7667
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7413: real time    0.7431
  RMM-DIIS:  cpu time    2.6455: real time    2.6519
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0223: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    5.5139: real time    5.5274

 eigenvalue-minimisations  :   134
 total energy-change (2. order) : 0.2566958E-06  (-0.2462707E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710149 magnetization 

 Broyden mixing:
  rms(total) = 0.11429E-03    rms(broyden)= 0.11268E-03
  rms(prec ) = 0.12597E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3119
  2.4273  1.1508  1.1508  0.5189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19656119
  -Hartree energ DENC   =    -33038.67841641
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39586373
  PAW double counting   =     16386.97843059   -16390.38344494
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44286145
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548176 eV

  energy without entropy =     -215.53548176  energy(sigma->0) =     -215.53548176


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7635: real time    0.7654
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7416: real time    0.7434
  RMM-DIIS:  cpu time    2.3368: real time    2.3425
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8570: real time    0.8591
    MIXING:  cpu time    0.0298: real time    0.0299
    --------------------------------------------
      LOOP:  cpu time    5.2164: real time    5.2291

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.1608059E-06  (-0.5520711E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710422 magnetization 

 Broyden mixing:
  rms(total) = 0.63578E-04    rms(broyden)= 0.60641E-04
  rms(prec ) = 0.70682E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2257
  2.4285  1.3464  1.1425  0.7005  0.5109

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19656119
  -Hartree energ DENC   =    -33038.67874152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39579923
  PAW double counting   =     16387.02658916   -16390.43181038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44226480
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548160 eV

  energy without entropy =     -215.53548160  energy(sigma->0) =     -215.53548160


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    137(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8272: real time    0.8292
    SETDIJ:  cpu time    0.4792: real time    0.4804
    EDDIAG:  cpu time    0.7446: real time    0.7464
  RMM-DIIS:  cpu time    2.1907: real time    2.1960
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2604: real time    4.2708

 eigenvalue-minimisations  :   103
 total energy-change (2. order) : 0.1162334E-07  (-0.1789923E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710422 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19656119
  -Hartree energ DENC   =    -33038.68074320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39577322
  PAW double counting   =     16387.03382276   -16390.43895352
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44032756
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548159 eV

  energy without entropy =     -215.53548159  energy(sigma->0) =     -215.53548159


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2787       2 -85.2712       3 -85.2751       4 -62.1595       5 -62.1577
       6 -62.2167       7 -62.2187       8 -62.1557       9 -62.1524      10 -62.2114
      11 -62.2148      12 -62.1570      13 -62.1575      14 -62.2090      15 -62.2173
      16 -82.9718      17 -82.9707      18 -82.9353      19 -82.9365      20 -82.9660
      21 -82.9668      22 -82.9299      23 -82.9358      24 -82.9728      25 -82.9670
      26 -82.9287      27 -82.9343
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4732      2.00000
      3     -48.4706      2.00000
      4     -48.3140      2.00000
      5     -48.3108      2.00000
      6     -48.2550      2.00000
      7     -48.1891      2.00000
      8     -48.0600      2.00000
      9     -48.0504      2.00000
     10     -28.8821      2.00000
     11     -28.8766      2.00000
     12     -28.7722      2.00000
     13     -28.7694      2.00000
     14     -28.7641      2.00000
     15     -28.7611      2.00000
     16     -28.7448      2.00000
     17     -28.7412      2.00000
     18     -28.7391      2.00000
     19     -28.7298      2.00000
     20     -28.7278      2.00000
     21     -28.7272      2.00000
     22     -15.3665      2.00000
     23     -14.8574      2.00000
     24     -14.8545      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2635      2.00000
     28     -14.2603      2.00000
     29     -14.2084      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8723      2.00000
     33     -13.8693      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2823      2.00000
     37     -12.2805      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1460      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9341      2.00000
     44     -11.8224      2.00000
     45     -11.8201      2.00000
     46     -11.7695      2.00000
     47     -11.7675      2.00000
     48     -11.7592      2.00000
     49     -11.7450      2.00000
     50     -11.7103      2.00000
     51     -11.6776      2.00000
     52     -11.6768      2.00000
     53     -11.6506      2.00000
     54     -11.5900      2.00000
     55     -11.5787      2.00000
     56     -11.3577      2.00000
     57     -11.3541      2.00000
     58     -11.3354      2.00000
     59     -11.3197      2.00000
     60     -11.2420      2.00000
     61     -11.0919      2.00000
     62     -11.0720      2.00000
     63     -11.0373      2.00000
     64     -11.0368      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9766      2.00000
     69      -9.9668      2.00000
     70      -8.2199      2.00000
     71      -8.0972      2.00000
     72      -7.9808      2.00000
     73      -7.9700      2.00000
     74      -7.4808      2.00000
     75      -7.2168      2.00000
     76      -7.2070      2.00000
     77      -7.0216      2.00000
     78      -7.0186      2.00000
     79      -6.1554      2.00000
     80      -6.1451      2.00000
     81      -6.1163      2.00000
     82      -3.3999      0.00000
     83      -2.8165      0.00000
     84      -2.8107      0.00000
     85      -2.5876      0.00000
     86      -2.2437      0.00000
     87      -2.2086      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9609      0.00000
     91      -1.9572      0.00000
     92      -1.8707      0.00000
     93      -1.8591      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7279      0.00000
     97      -1.6568      0.00000
     98      -1.6538      0.00000
     99      -1.5708      0.00000
    100      -1.4656      0.00000
    101      -1.3159      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.520
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.531   0.000   5.143
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.462  18.324 130.931
 
    CHARGE:  cpu time    0.8486: real time    0.8507
    FORLOC:  cpu time    0.1433: real time    0.1437
    FORNL :  cpu time    3.5756: real time    3.5843
    STRESS:  cpu time   11.1759: real time   11.2031
    FORCOR:  cpu time    0.9020: real time    0.9041
    FORHAR:  cpu time    0.3166: real time    0.3173
    MIXING:  cpu time    0.0225: real time    0.0226
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.63669  7906.20207  6710.34659    48.07270   -19.40730   404.84182
  Hartree 11250.79514 11643.46076 10144.43172    73.19318   -57.65132   725.37621
  E(xc)    -741.38677  -743.56970  -741.59735    -0.17254     0.22520    -2.04112
  Local  -21224.83451-21724.26264-18970.37248  -126.40353    83.79709 -1191.10055
  n-local  -353.30971  -347.01649  -352.77133     0.52908    -0.60632     6.07109
  augment   305.53758   311.35339   306.13230     0.45395    -0.61143     5.34897
  Kinetic  2880.93366  2936.29652  2886.21916     4.35096    -5.73112    51.55156
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78923    -0.69740    -0.77269     0.02380     0.01480     0.04798
  in kB      -0.14686    -0.12977    -0.14379     0.00443     0.00275     0.00893
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.109E-03 0.380E-03 0.788E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.440E-04 -.796E-05 -.321E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.236E-03 0.498E-03 -.282E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.102E-03 0.894E-04 0.120E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.128E-03 0.726E-04 -.107E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.363E-04 0.153E-03 -.516E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.975E-04 0.717E-04 0.932E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.676E-04 0.254E-03 0.130E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.151E-03 0.244E-03 -.705E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.137E-03 0.286E-03 0.129E-03
   0.366E+01 -.261E+03 0.258E+02   -.782E+01 0.245E+03 -.290E+02   0.415E+01 0.156E+02 0.321E+01   0.168E-03 0.895E-03 0.115E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.123E-03 0.151E-03 0.348E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.509E-04 0.147E-03 -.133E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.948E-04 0.231E-03 -.109E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.506E-04 0.102E-03 -.643E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.399E-04 0.278E-04 0.352E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.371E-04 0.284E-04 -.417E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.188E-04 -.165E-04 -.204E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.473E-05 -.174E-04 -.320E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.101E-03 0.382E-03 0.196E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.230E-03 0.369E-03 -.108E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.131E-03 0.341E-03 0.118E-03
   -.884E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.831E-04 0.524E-03 0.312E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.352E-04 0.173E-03 0.260E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.438E-04 0.201E-03 -.572E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.172E-03 0.447E-03 -.200E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.190E-04 0.759E-05 0.192E-04
 -----------------------------------------------------------------------------------------------
   0.208E+00 -.140E+01 0.300E+00   0.284E-12 0.568E-13 -.398E-12   -.208E+00 0.139E+01 -.300E+00   0.260E-03 0.603E-02 -.153E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001832     -0.002168     -0.011577
      9.43321     11.41925      9.27415         0.001158     -0.007364     -0.010407
     11.17089     10.08594     11.20853         0.001935     -0.000917     -0.005425
     10.78527      8.42036      8.15802        -0.003531     -0.004547      0.000704
      8.01872      8.65475     10.88428        -0.000944     -0.004927     -0.003301
      9.86849      6.77369     10.15149        -0.004324      0.002295      0.001427
      8.07026      8.11469      8.19945         0.000386     -0.001374      0.003622
     10.86514     11.27777      7.96453         0.000200      0.004065      0.003646
      8.00020     11.50185     10.58801         0.002687      0.003310     -0.000950
      8.16183     11.64147      7.87079         0.003339     -0.002177      0.005128
      9.95015     13.20856      9.68152        -0.017843     -0.044146     -0.013258
     12.55294      9.92499      9.84746        -0.000839     -0.000113      0.005060
      9.73974     10.27033     12.51300         0.006384      0.002664      0.005966
     12.06613     11.59334     11.95741        -0.000666     -0.002559     -0.000216
     11.92096      8.63025     12.18368         0.001460      0.001375      0.003111
     11.54747      8.22380      7.30798         0.001068     -0.001640     -0.000870
      7.14898      8.59676     11.64736        -0.001304     -0.006871      0.002775
     10.13536      5.70649     10.51851        -0.000291     -0.003629     -0.005955
      7.27000      7.83882      7.40687        -0.006652      0.002247     -0.004592
     11.65402     11.33235      7.11781         0.002004      0.003800     -0.000142
      7.09587     11.68680     11.28807         0.000506      0.002283      0.003529
      7.39607     11.81042      7.01634         0.001176      0.004848      0.000315
     10.24505     14.30607      9.91004         0.009509      0.048760      0.006567
     13.48117      9.83841      9.15970         0.003044     -0.002412      0.003041
      9.00598     10.38922     13.40169        -0.001221      0.003917      0.005303
     12.63335     12.48466     12.43570        -0.000986      0.002450      0.000343
     12.38988      7.76207     12.79289         0.005576      0.002829      0.006157
 -----------------------------------------------------------------------------------
    total drift:                                0.000264     -0.000232      0.000070


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548159 eV

  energy  without entropy=     -215.53548159  energy(sigma->0) =     -215.53548159
 
 d Force =-0.3243422E-05[-0.488E-04, 0.423E-04]  d Energy =-0.2809113E-05-0.434E-06
 d Force =-0.6891169E+00[-0.689E+00,-0.689E+00]  d Ewald  =-0.6891168E+00-0.714E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2348: real time    1.2378


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  68/ 81
  Displacement:        2/  2
  Total:             136/162
    WAVPRE:  cpu time    0.3201: real time    0.3496
    FEWALD:  cpu time    0.0004: real time    0.0003
    ORTHCH:  cpu time    0.2701: real time    0.2707
     LOOP+:  cpu time   59.0661: real time   59.2419


--------------------------------------- Iteration    138(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7671: real time    0.7701
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    3.6871: real time    3.6960
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8549
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.7959: real time    5.8111

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.8654224E-05  (-0.2777058E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706802 magnetization 

 Broyden mixing:
  rms(total) = 0.12707E-02    rms(broyden)= 0.12699E-02
  rms(prec ) = 0.13000E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82417870
  -Hartree energ DENC   =    -33038.36863386
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39316191
  PAW double counting   =     16387.03512033   -16390.44033167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37737118
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549026 eV

  energy without entropy =     -215.53549026  energy(sigma->0) =     -215.53549026


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7677
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    3.4526: real time    3.4610
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8495: real time    0.8515
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.3170: real time    6.3328

 eigenvalue-minimisations  :   187
 total energy-change (2. order) :-0.2408473E-05  (-0.4446982E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707251 magnetization 

 Broyden mixing:
  rms(total) = 0.72233E-03    rms(broyden)= 0.72198E-03
  rms(prec ) = 0.74814E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4919
  1.4919

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82417870
  -Hartree energ DENC   =    -33038.34379054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39224345
  PAW double counting   =     16386.64784537   -16390.05323524
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40111992
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549266 eV

  energy without entropy =     -215.53549266  energy(sigma->0) =     -215.53549266


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7716: real time    0.7735
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    3.3388: real time    3.3470
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8519
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.2102: real time    6.2253

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.3832611E-07  (-0.3010038E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706739 magnetization 

 Broyden mixing:
  rms(total) = 0.33896E-03    rms(broyden)= 0.33838E-03
  rms(prec ) = 0.36242E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3686
  0.7895  1.9477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82417870
  -Hartree energ DENC   =    -33038.32623553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39153203
  PAW double counting   =     16386.33018321   -16389.73505176
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41848480
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549263 eV

  energy without entropy =     -215.53549263  energy(sigma->0) =     -215.53549263


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    138(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7763: real time    0.7782
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    2.9582: real time    2.9654
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.9625: real time    4.9746

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.1833178E-07  (-0.7111741E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706739 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.82417870
  -Hartree energ DENC   =    -33038.31529464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39134083
  PAW double counting   =     16386.18018249   -16389.58525037
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42903517
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549264 eV

  energy without entropy =     -215.53549264  energy(sigma->0) =     -215.53549264


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2724       3 -85.2752       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1562       9 -62.1528      10 -62.2119
      11 -62.2148      12 -62.1571      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9670      22 -82.9303      23 -82.9318      24 -82.9730      25 -82.9671
      26 -82.9287      27 -82.9344
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5953     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4713      2.00000
      4     -48.3142      2.00000
      5     -48.3116      2.00000
      6     -48.2555      2.00000
      7     -48.1895      2.00000
      8     -48.0601      2.00000
      9     -48.0512      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7351      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7252      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8546      2.00000
     25     -14.3887      2.00000
     26     -14.2675      2.00000
     27     -14.2637      2.00000
     28     -14.2607      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6758      2.00000
     53     -11.6500      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3568      2.00000
     57     -11.3538      2.00000
     58     -11.3354      2.00000
     59     -11.3178      2.00000
     60     -11.2414      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9704      2.00000
     74      -7.4811      2.00000
     75      -7.2169      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8109      0.00000
     85      -2.5880      0.00000
     86      -2.2445      0.00000
     87      -2.2089      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9622      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8604      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7289      0.00000
     97      -1.6571      0.00000
     98      -1.6544      0.00000
     99      -1.5716      0.00000
    100      -1.4660      0.00000
    101      -1.3166      0.00000
    102      -1.1894      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8493: real time    0.8514
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5761: real time    3.5848
    STRESS:  cpu time   11.1737: real time   11.2009
    FORCOR:  cpu time    0.9023: real time    0.9045
    FORHAR:  cpu time    0.3173: real time    0.3181
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.51736  7906.00646  6710.28915    47.95232   -19.23094   404.85644
  Hartree 11250.60496 11643.45375 10144.25687    73.15416   -57.50445   725.38982
  E(xc)    -741.38210  -743.56519  -741.59247    -0.17273     0.22549    -2.04106
  Local  -21224.51888-21724.11104-18970.12591  -126.26485    83.47052 -1191.13093
  n-local  -353.30363  -347.00191  -352.76672     0.53261    -0.60571     6.07107
  augment   305.53868   311.35507   306.13307     0.45458    -0.61135     5.34888
  Kinetic  2880.91445  2936.26154  2886.19533     4.35029    -5.74160    51.55023
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79047    -0.76264    -0.77198     0.00638     0.00194     0.04446
  in kB      -0.14709    -0.14191    -0.14365     0.00119     0.00036     0.00827
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.730E-03 -.299E-02 0.104E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.773E-03 -.446E-02 -.471E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.558E-01 -.178E+01   0.103E-02 -.338E-02 0.132E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.366E-03 -.281E-03 0.579E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.568E-03 -.363E-03 -.343E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.124E-03 0.968E-03 -.209E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.592E-03 -.467E-04 0.609E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.170E-02 -.946E-03 -.176E-02
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.192E-02 -.670E-03 0.156E-02
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.178E-02 -.267E-03 -.194E-02
   0.358E+01 -.261E+03 0.258E+02   -.773E+01 0.245E+03 -.291E+02   0.414E+01 0.156E+02 0.321E+01   0.284E-03 0.102E-02 0.293E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.239E-03 -.524E-03 0.364E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.337E-03 -.654E-03 -.130E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.125E-04 -.111E-02 0.893E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.422E-03 0.328E-03 -.499E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.216E-03 -.378E-04 0.396E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.414E-03 -.113E-03 -.229E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.795E-04 0.783E-03 -.143E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.323E-03 0.397E-04 0.322E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.529E-03 -.779E-03 -.655E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.694E-03 -.736E-03 0.472E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.777E-03 -.401E-03 -.835E-03
   -.883E+02 -.632E+03 -.436E+02   0.104E+03 0.689E+03 0.556E+02   -.154E+02 -.573E+02 -.120E+02   0.318E-03 0.159E-02 0.148E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.271E-03 -.419E-03 0.120E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.873E-04 -.559E-03 -.163E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.294E-03 -.948E-03 0.331E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.374E-03 0.303E-03 -.439E-03
 -----------------------------------------------------------------------------------------------
   0.194E+00 -.142E+01 0.310E+00   0.171E-12 0.398E-12 -.171E-12   -.192E+00 0.144E+01 -.310E+00   -.822E-03 -.147E-01 -.311E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001834     -0.001748     -0.011528
      9.43321     11.41925      9.27415         0.002399     -0.003550     -0.010124
     11.17089     10.08594     11.20853         0.001585     -0.001015     -0.005807
     10.78527      8.42036      8.15802        -0.003373     -0.004793      0.000536
      8.01872      8.65475     10.88428        -0.001135     -0.005138     -0.003123
      9.86849      6.77369     10.15149        -0.004339      0.002112      0.001369
      8.07026      8.11469      8.19945         0.000273     -0.001618      0.003522
     10.86514     11.27777      7.96453         0.000945      0.003656      0.002967
      8.00020     11.50185     10.58801         0.002192      0.003195     -0.000414
      8.16183     11.64147      7.87079         0.002344     -0.002755      0.004183
      9.95015     13.20856      9.68152        -0.004110      0.007763     -0.000857
     12.55294      9.92499      9.84746        -0.000484     -0.000228      0.005045
      9.73974     10.27033     12.51300         0.006332      0.002605      0.006349
     12.06613     11.59334     11.95741        -0.000420     -0.002268      0.000003
     11.92096      8.63025     12.18368         0.001546      0.001419      0.003194
     11.54747      8.22380      7.30798         0.000970     -0.001624     -0.000771
      7.14898      8.59676     11.64736        -0.001186     -0.006860      0.002660
     10.13536      5.70649     10.51851        -0.000311     -0.003513     -0.005981
      7.27000      7.83882      7.40687        -0.006574      0.002285     -0.004525
     11.65402     11.33235      7.11781         0.001649      0.003872      0.000241
      7.09587     11.68680     11.28807         0.000828      0.002277      0.003263
      7.39607     11.81042      7.01634         0.001617      0.005012      0.000763
     10.24505     14.30657      9.91054        -0.005041     -0.005753     -0.005452
     13.48117      9.83841      9.15970         0.002878     -0.002398      0.003120
      9.00598     10.38922     13.40169        -0.001112      0.003901      0.005111
     12.63335     12.48466     12.43570        -0.001137      0.002295      0.000201
     12.38988      7.76207     12.79289         0.005497      0.002870      0.006055
 -----------------------------------------------------------------------------------
    total drift:                                0.000330      0.000405      0.000313


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549264 eV

  energy  without entropy=     -215.53549264  energy(sigma->0) =     -215.53549264
 
 d Force = 0.1103056E-04[-0.560E-05, 0.277E-04]  d Energy = 0.1105433E-04-0.238E-07
 d Force = 0.3723825E+00[ 0.372E+00, 0.372E+00]  d Ewald  = 0.3723825E+00 0.372E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2475: real time    1.2506


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  69/ 81
  Displacement:        1/  2
  Total:             137/162
    WAVPRE:  cpu time    0.3369: real time    0.3396
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2700: real time    0.2710
     LOOP+:  cpu time   42.6298: real time   42.7385


--------------------------------------- Iteration    139(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7795: real time    0.7830
    SETDIJ:  cpu time    0.4687: real time    0.4703
     EDDAV:  cpu time    3.7063: real time    3.7165
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8512: real time    0.8536
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.8263: real time    5.8439

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.2473884E-05  (-0.5434454E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708709 magnetization 

 Broyden mixing:
  rms(total) = 0.10015E-02    rms(broyden)= 0.10004E-02
  rms(prec ) = 0.10284E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87962608
  -Hartree energ DENC   =    -33038.34903360
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39220918
  PAW double counting   =     16386.11949202   -16389.52441810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45175125
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549015 eV

  energy without entropy =     -215.53549015  energy(sigma->0) =     -215.53549015


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7770: real time    0.7796
    SETDIJ:  cpu time    0.4688: real time    0.4703
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    3.5249: real time    3.5350
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8541
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4042: real time    6.4227

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.5165843E-05  (-0.6555631E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708345 magnetization 

 Broyden mixing:
  rms(total) = 0.64605E-03    rms(broyden)= 0.64563E-03
  rms(prec ) = 0.66690E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2004
  1.2004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87962608
  -Hartree energ DENC   =    -33038.35789325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39257720
  PAW double counting   =     16386.22246068   -16389.62727621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44337533
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549532 eV

  energy without entropy =     -215.53549532  energy(sigma->0) =     -215.53549532


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7789: real time    0.7812
    SETDIJ:  cpu time    0.4697: real time    0.4709
    EDDIAG:  cpu time    0.7387: real time    0.7409
  RMM-DIIS:  cpu time    3.2748: real time    3.2836
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8530
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.1526: real time    6.1696

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.7317431E-07  (-0.2415398E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708585 magnetization 

 Broyden mixing:
  rms(total) = 0.33290E-03    rms(broyden)= 0.33233E-03
  rms(prec ) = 0.34366E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5708
  0.9898  2.1518

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87962608
  -Hartree energ DENC   =    -33038.36243692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39282479
  PAW double counting   =     16386.30317846   -16389.70809088
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43898230
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549524 eV

  energy without entropy =     -215.53549524  energy(sigma->0) =     -215.53549524


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7773: real time    0.7795
    SETDIJ:  cpu time    0.4689: real time    0.4700
    EDDIAG:  cpu time    0.7405: real time    0.7426
  RMM-DIIS:  cpu time    2.8933: real time    2.9015
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8518: real time    0.8543
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.7719: real time    5.7883

 eigenvalue-minimisations  :   159
 total energy-change (2. order) :-0.4481117E-06  (-0.7313041E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707979 magnetization 

 Broyden mixing:
  rms(total) = 0.16223E-03    rms(broyden)= 0.16109E-03
  rms(prec ) = 0.17870E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2763
  2.2623  1.0267  0.5400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87962608
  -Hartree energ DENC   =    -33038.36929176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39298890
  PAW double counting   =     16386.38919943   -16389.79388133
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43252254
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549569 eV

  energy without entropy =     -215.53549569  energy(sigma->0) =     -215.53549569


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    139(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7787: real time    0.7810
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7396: real time    0.7418
  RMM-DIIS:  cpu time    2.4258: real time    2.4324
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4313: real time    4.4435

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.3403693E-07  (-0.1000207E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707979 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87962608
  -Hartree energ DENC   =    -33038.36757390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39297976
  PAW double counting   =     16386.39749204   -16389.80231432
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43409083
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549566 eV

  energy without entropy =     -215.53549566  energy(sigma->0) =     -215.53549566


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2716       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1559       9 -62.1527      10 -62.2115
      11 -62.2143      12 -62.1571      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9670      22 -82.9300      23 -82.9328      24 -82.9730      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4735      2.00000
      3     -48.4709      2.00000
      4     -48.3142      2.00000
      5     -48.3112      2.00000
      6     -48.2553      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0507      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7437      2.00000
     17     -28.7394      2.00000
     18     -28.7369      2.00000
     19     -28.7300      2.00000
     20     -28.7279      2.00000
     21     -28.7262      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3886      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2062      2.00000
     31     -14.1849      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7671      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6762      2.00000
     53     -11.6502      2.00000
     54     -11.5893      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3183      2.00000
     60     -11.2416      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2169      2.00000
     76      -7.2073      2.00000
     77      -7.0218      2.00000
     78      -7.0188      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8109      0.00000
     85      -2.5878      0.00000
     86      -2.2442      0.00000
     87      -2.2087      0.00000
     88      -2.2067      0.00000
     89      -2.0753      0.00000
     90      -1.9616      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8594      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7285      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5713      0.00000
    100      -1.4661      0.00000
    101      -1.3160      0.00000
    102      -1.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.965   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8500: real time    0.8525
    FORLOC:  cpu time    0.1444: real time    0.1448
    FORNL :  cpu time    3.5720: real time    3.5822
    STRESS:  cpu time   11.1666: real time   11.1976
    FORCOR:  cpu time    0.9017: real time    0.9043
    FORHAR:  cpu time    0.3166: real time    0.3177
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.50884  7906.17682  6710.18276    48.02918   -19.69873   404.75027
  Hartree 11250.62207 11643.48892 10144.25133    73.19246   -57.82367   725.32499
  E(xc)    -741.38388  -743.56664  -741.59463    -0.17261     0.22471    -2.04128
  Local  -21224.53021-21724.29150-18970.02875  -126.37160    84.23853 -1190.96457
  n-local  -353.30580  -347.00856  -352.76677     0.53102    -0.60244     6.07193
  augment   305.53738   311.35390   306.13225     0.45427    -0.61072     5.34910
  Kinetic  2880.92089  2936.26844  2886.21067     4.35016    -5.72159    51.55524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79202    -0.73993    -0.77444     0.01288     0.00608     0.04568
  in kB      -0.14738    -0.13769    -0.14411     0.00240     0.00113     0.00850
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.133E-03 0.257E-03 0.157E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.103E+01   0.139E-03 -.332E-04 0.156E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.559E-01 -.178E+01   -.195E-03 -.157E-03 -.177E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.516E-04 0.128E-04 0.957E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.878E-04 0.168E-04 -.489E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.107E-05 0.111E-03 -.939E-05
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.808E-04 0.275E-04 0.874E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.507E-04 0.133E-04 0.134E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.786E-04 -.185E-04 -.936E-05
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.486E-04 0.545E-04 0.681E-04
   0.361E+01 -.261E+03 0.256E+02   -.776E+01 0.245E+03 -.289E+02   0.415E+01 0.156E+02 0.320E+01   0.664E-04 0.209E-03 -.422E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.102E-03 0.415E-05 0.854E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.735E-04 -.413E-05 -.827E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.520E-04 -.378E-04 -.336E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.722E-04 0.936E-04 -.869E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.196E-04 -.264E-04 0.547E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.455E-04 0.159E-05 -.183E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.928E-05 0.452E-05 0.986E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.249E-04 -.158E-04 0.346E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.497E-04 -.310E-04 0.122E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.490E-04 -.781E-05 0.226E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.216E-04 0.236E-04 0.468E-04
   -.884E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.553E+02   -.154E+02 -.573E+02 -.119E+02   0.122E-03 -.659E-03 -.215E-02
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.414E-04 -.996E-05 0.642E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.489E-04 0.171E-04 -.376E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.215E-04 0.819E-04 0.114E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.232E-04 0.305E-04 -.312E-04
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.141E+01 0.272E+00   0.625E-12 0.227E-12 -.284E-12   -.197E+00 0.141E+01 -.270E+00   0.351E-03 -.404E-04 -.196E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001744     -0.002119     -0.011571
      9.43321     11.41925      9.27415         0.001881     -0.005603     -0.009148
     11.17089     10.08594     11.20853         0.001760     -0.001132     -0.005582
     10.78527      8.42036      8.15802        -0.003419     -0.004608      0.000616
      8.01872      8.65475     10.88428        -0.001028     -0.004970     -0.003195
      9.86849      6.77369     10.15149        -0.004349      0.002216      0.001450
      8.07026      8.11469      8.19945         0.000282     -0.001523      0.003524
     10.86514     11.27777      7.96453         0.000386      0.004105      0.003290
      8.00020     11.50185     10.58801         0.002092      0.003230     -0.000668
      8.16183     11.64147      7.87079         0.003205     -0.002270      0.004901
      9.95015     13.20856      9.68152        -0.008834     -0.009211     -0.007938
     12.55294      9.92499      9.84746        -0.000648     -0.000180      0.005011
      9.73974     10.27033     12.51300         0.006332      0.002621      0.006161
     12.06613     11.59334     11.95741        -0.000482     -0.002312     -0.000050
     11.92096      8.63025     12.18368         0.001530      0.001421      0.003179
     11.54747      8.22380      7.30798         0.000996     -0.001629     -0.000788
      7.14898      8.59676     11.64736        -0.001231     -0.006885      0.002714
     10.13536      5.70649     10.51851        -0.000308     -0.003532     -0.005994
      7.27000      7.83882      7.40687        -0.006560      0.002292     -0.004500
     11.65402     11.33235      7.11781         0.001847      0.003796      0.000074
      7.09587     11.68680     11.28807         0.000818      0.002269      0.003340
      7.39607     11.81042      7.01634         0.001249      0.004904      0.000404
     10.24505     14.30657      9.90954         0.000035      0.012450      0.000137
     13.48117      9.83841      9.15970         0.002915     -0.002394      0.003119
      9.00598     10.38922     13.40169        -0.001141      0.003906      0.005182
     12.63335     12.48466     12.43570        -0.001089      0.002276      0.000254
     12.38988      7.76207     12.79289         0.005506      0.002881      0.006076
 -----------------------------------------------------------------------------------
    total drift:                                0.000194      0.000151     -0.000062


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549566 eV

  energy  without entropy=     -215.53549566  energy(sigma->0) =     -215.53549566
 
 d Force = 0.2657844E-05[-0.137E-06, 0.545E-05]  d Energy = 0.3014527E-05-0.357E-06
 d Force =-0.5544735E-01[-0.553E-01,-0.556E-01]  d Ewald  =-0.5544738E-01 0.276E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2483: real time    1.2517


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  69/ 81
  Displacement:        2/  2
  Total:             138/162
    WAVPRE:  cpu time    0.3254: real time    0.3402
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   47.9087: real time   48.0629


--------------------------------------- Iteration    140(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7789: real time    0.7892
    SETDIJ:  cpu time    0.4679: real time    0.4691
     EDDAV:  cpu time    3.8629: real time    3.8723
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8513
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9792: real time    6.0022

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.1140113E-04  (-0.2738756E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705876 magnetization 

 Broyden mixing:
  rms(total) = 0.98682E-03    rms(broyden)= 0.98584E-03
  rms(prec ) = 0.10089E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50844466
  -Hartree energ DENC   =    -33038.04694994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39065894
  PAW double counting   =     16386.40391105   -16389.80881622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38111830
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548429 eV

  energy without entropy =     -215.53548429  energy(sigma->0) =     -215.53548429


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7774: real time    0.7796
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    3.7106: real time    3.7196
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8519
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5856: real time    6.6020

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.3724403E-05  (-0.5282876E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705733 magnetization 

 Broyden mixing:
  rms(total) = 0.62980E-03    rms(broyden)= 0.62940E-03
  rms(prec ) = 0.65212E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1366
  1.1366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50844466
  -Hartree energ DENC   =    -33038.02661602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38980597
  PAW double counting   =     16386.08464559   -16389.48953984
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40061390
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548802 eV

  energy without entropy =     -215.53548802  energy(sigma->0) =     -215.53548802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7759: real time    0.7778
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7399: real time    0.7417
  RMM-DIIS:  cpu time    3.5509: real time    3.5596
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8496: real time    0.8517
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4244: real time    6.4401

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.4317735E-06  (-0.1916136E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705732 magnetization 

 Broyden mixing:
  rms(total) = 0.34191E-03    rms(broyden)= 0.34135E-03
  rms(prec ) = 0.35417E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5789
  1.0046  2.1533

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50844466
  -Hartree energ DENC   =    -33038.01382617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38938301
  PAW double counting   =     16385.87248873   -16389.27710203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41326129
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548758 eV

  energy without entropy =     -215.53548758  energy(sigma->0) =     -215.53548758


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    140(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7708
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.2585: real time    3.2665
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.2556: real time    5.2685

 eigenvalue-minimisations  :   177
 total energy-change (2. order) :-0.2679371E-07  (-0.6249360E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705732 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.50844466
  -Hartree energ DENC   =    -33038.00186541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38904132
  PAW double counting   =     16385.64524323   -16389.04958404
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42515288
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548761 eV

  energy without entropy =     -215.53548761  energy(sigma->0) =     -215.53548761


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2721       3 -85.2757       4 -62.1598       5 -62.1581
       6 -62.2171       7 -62.2191       8 -62.1561       9 -62.1530      10 -62.2119
      11 -62.2147      12 -62.1572      13 -62.1579      14 -62.2094      15 -62.2178
      16 -82.9721      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9663
      21 -82.9672      22 -82.9304      23 -82.9324      24 -82.9700      25 -82.9674
      26 -82.9290      27 -82.9347
 
 
 
 E-fermi :  -6.0222     XC(G=0):  -0.5946     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4714      2.00000
      4     -48.3145      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0512      2.00000
     10     -28.8811      2.00000
     11     -28.8759      2.00000
     12     -28.7710      2.00000
     13     -28.7685      2.00000
     14     -28.7631      2.00000
     15     -28.7604      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7360      2.00000
     19     -28.7300      2.00000
     20     -28.7282      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8550      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8725      2.00000
     33     -13.8696      2.00000
     34     -12.4626      2.00000
     35     -12.4451      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1520      2.00000
     39     -12.1486      2.00000
     40     -12.1457      2.00000
     41     -11.9675      2.00000
     42     -11.9393      2.00000
     43     -11.9339      2.00000
     44     -11.8221      2.00000
     45     -11.8196      2.00000
     46     -11.7693      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5889      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3537      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2416      2.00000
     61     -11.0913      2.00000
     62     -11.0716      2.00000
     63     -11.0367      2.00000
     64     -11.0363      2.00000
     65     -10.9294      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0192      2.00000
     79      -6.1560      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8174      0.00000
     84      -2.8114      0.00000
     85      -2.5883      0.00000
     86      -2.2446      0.00000
     87      -2.2093      0.00000
     88      -2.2073      0.00000
     89      -2.0758      0.00000
     90      -1.9621      0.00000
     91      -1.9575      0.00000
     92      -1.8712      0.00000
     93      -1.8602      0.00000
     94      -1.7968      0.00000
     95      -1.7364      0.00000
     96      -1.7290      0.00000
     97      -1.6574      0.00000
     98      -1.6547      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3166      0.00000
    102      -1.1898      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.980
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.552   0.000   2.524
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8498: real time    0.8519
    FORLOC:  cpu time    0.1434: real time    0.1438
    FORNL :  cpu time    3.5761: real time    3.5848
    STRESS:  cpu time   11.1782: real time   11.2055
    FORCOR:  cpu time    0.9023: real time    0.9045
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.56904  7905.97228  6709.95592    47.99974   -19.48401   404.87678
  Hartree 11250.69233 11643.28575 10144.02381    73.17031   -57.67015   725.34428
  E(xc)    -741.37954  -743.56265  -741.59056    -0.17265     0.22506    -2.04104
  Local  -21224.67651-21723.88823-18969.58279  -126.32078    83.87682 -1191.08113
  n-local  -353.29839  -347.00193  -352.76004     0.53131    -0.60365     6.06738
  augment   305.53830   311.35423   306.13254     0.45431    -0.61096     5.34794
  Kinetic  2880.89120  2936.25152  2886.19095     4.35045    -5.73141    51.55462
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.82488    -0.75033    -0.79149     0.01269     0.00171     0.06883
  in kB      -0.15350    -0.13962    -0.14728     0.00236     0.00032     0.01281
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.966E-03 -.138E-02 0.248E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.147E-02 -.876E-03 -.606E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.172E-02 -.122E-02 0.180E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.103E-02 -.235E-03 0.408E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.474E-03 -.177E-03 -.522E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.404E-03 0.851E-03 -.266E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.564E-03 0.167E-03 0.658E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.102E-03 -.113E-03 -.814E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.771E-03 -.140E-03 0.544E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.720E-03 -.501E-04 -.684E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.344E-04 0.782E-03 0.439E-03
   -.250E+03 0.696E+01 0.571E+01   0.236E+03 -.563E+01 0.472E+01   0.143E+02 -.133E+01 -.104E+02   -.113E-03 -.175E-03 0.622E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.382E-03 -.164E-03 0.311E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.964E-04 0.250E-03 0.533E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.300E-03 -.321E-03 0.388E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.858E-03 -.202E-03 0.506E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.283E-03 -.281E-04 -.251E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.281E-03 0.455E-03 -.831E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.248E-03 0.130E-03 0.306E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.495E-03 0.145E-04 -.467E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.189E-03 -.180E-03 0.119E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.213E-03 -.130E-03 -.154E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.248E-03 0.730E-03 0.107E-02
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.430E+02 -.268E+03   -.488E+02 0.453E+01 0.361E+02   0.184E-02 -.257E-03 -.138E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.784E-04 -.151E-03 -.718E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.164E-03 0.144E-03 0.458E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.369E-03 -.153E-03 0.281E-03
 -----------------------------------------------------------------------------------------------
   0.188E+00 -.142E+01 0.314E+00   0.284E-12 0.284E-12 -.398E-12   -.180E+00 0.142E+01 -.316E+00   -.739E-02 -.243E-02 0.211E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001923     -0.001812     -0.011445
      9.43321     11.41925      9.27415         0.001974     -0.004949     -0.009443
     11.17089     10.08594     11.20853         0.002844     -0.001296     -0.007475
     10.78527      8.42036      8.15802        -0.002994     -0.004731      0.000275
      8.01872      8.65475     10.88428        -0.001283     -0.005111     -0.003090
      9.86849      6.77369     10.15149        -0.004344      0.001955      0.001404
      8.07026      8.11469      8.19945         0.000282     -0.001559      0.003495
     10.86514     11.27777      7.96453         0.001023      0.003889      0.002870
      8.00020     11.50185     10.58801         0.002007      0.003322     -0.000544
      8.16183     11.64147      7.87079         0.002856     -0.002433      0.004579
      9.95015     13.20856      9.68152        -0.006367     -0.000276     -0.004327
     12.55294      9.92499      9.84746         0.031249     -0.002966     -0.017205
      9.73974     10.27033     12.51300         0.006148      0.002674      0.006391
     12.06613     11.59334     11.95741        -0.000286     -0.001846      0.000273
     11.92096      8.63025     12.18368         0.001633      0.001050      0.003542
     11.54747      8.22380      7.30798         0.000780     -0.001583     -0.000628
      7.14898      8.59676     11.64736        -0.001115     -0.006838      0.002604
     10.13536      5.70649     10.51851        -0.000352     -0.003392     -0.006012
      7.27000      7.83882      7.40687        -0.006536      0.002319     -0.004450
     11.65402     11.33235      7.11781         0.001534      0.003825      0.000322
      7.09587     11.68680     11.28807         0.000918      0.002240      0.003232
      7.39607     11.81042      7.01634         0.001488      0.004915      0.000687
     10.24505     14.30657      9.91004        -0.002625      0.002995     -0.002698
     13.48167      9.83841      9.15970        -0.029922      0.000569      0.026626
      9.00598     10.38922     13.40169        -0.001119      0.003900      0.005109
     12.63335     12.48466     12.43570        -0.001272      0.002013      0.000042
     12.38988      7.76207     12.79289         0.005400      0.003126      0.005865
 -----------------------------------------------------------------------------------
    total drift:                                0.000760     -0.000027      0.000140


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548761 eV

  energy  without entropy=     -215.53548761  energy(sigma->0) =     -215.53548761
 
 d Force =-0.7392163E-05[-0.163E-04, 0.153E-05]  d Energy =-0.8047671E-05 0.656E-06
 d Force = 0.3711814E+00[ 0.371E+00, 0.371E+00]  d Ewald  = 0.3711814E+00-0.264E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2389: real time    1.2419


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  70/ 81
  Displacement:        1/  2
  Total:             139/162
    WAVPRE:  cpu time    0.2914: real time    0.7275
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   43.5393: real time   44.0908


--------------------------------------- Iteration    141(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7705: real time    0.7741
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.7866: real time    3.7958
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8508: real time    0.8529
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8969: real time    5.9129

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.9016574E-05  (-0.5586014E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709774 magnetization 

 Broyden mixing:
  rms(total) = 0.17156E-02    rms(broyden)= 0.17142E-02
  rms(prec ) = 0.17547E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19550864
  -Hartree energ DENC   =    -33038.60464951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39271984
  PAW double counting   =     16385.61434264   -16389.01859679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.51318890
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547857 eV

  energy without entropy =     -215.53547857  energy(sigma->0) =     -215.53547857


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7719: real time    0.7741
    SETDIJ:  cpu time    0.4681: real time    0.4692
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    3.6054: real time    3.6142
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8510: real time    0.8531
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4755: real time    6.4916

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.7493487E-05  (-0.1044932E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709881 magnetization 

 Broyden mixing:
  rms(total) = 0.10301E-02    rms(broyden)= 0.10298E-02
  rms(prec ) = 0.10677E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4119
  1.4119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19550864
  -Hartree energ DENC   =    -33038.63819092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39404936
  PAW double counting   =     16386.13455853   -16389.53866651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48113067
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548606 eV

  energy without entropy =     -215.53548606  energy(sigma->0) =     -215.53548606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7735: real time    0.7754
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7409: real time    0.7427
  RMM-DIIS:  cpu time    3.5883: real time    3.5971
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.4624: real time    6.4781

 eigenvalue-minimisations  :   196
 total energy-change (2. order) : 0.7688432E-06  (-0.6469150E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710173 magnetization 

 Broyden mixing:
  rms(total) = 0.43216E-03    rms(broyden)= 0.43168E-03
  rms(prec ) = 0.45339E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5015
  0.9188  2.0842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19550864
  -Hartree energ DENC   =    -33038.66197878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39496806
  PAW double counting   =     16386.55416791   -16389.95911201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45742462
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548529 eV

  energy without entropy =     -215.53548529  energy(sigma->0) =     -215.53548529


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    141(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7649: real time    0.7668
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.1157: real time    3.1233
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.1083: real time    5.1208

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.6397386E-07  (-0.9730507E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710173 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19550864
  -Hartree energ DENC   =    -33038.67672331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39528999
  PAW double counting   =     16386.81508837   -16390.22012219
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44291225
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548523 eV

  energy without entropy =     -215.53548523  energy(sigma->0) =     -215.53548523


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2784       2 -85.2717       3 -85.2749       4 -62.1597       5 -62.1577
       6 -62.2168       7 -62.2188       8 -62.1561       9 -62.1526      10 -62.2116
      11 -62.2143      12 -62.1568      13 -62.1575      14 -62.2089      15 -62.2172
      16 -82.9721      17 -82.9707      18 -82.9354      19 -82.9366      20 -82.9664
      21 -82.9669      22 -82.9301      23 -82.9321      24 -82.9757      25 -82.9671
      26 -82.9286      27 -82.9343
 
 
 
 E-fermi :  -6.0217     XC(G=0):  -0.5938     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4731      2.00000
      3     -48.4708      2.00000
      4     -48.3138      2.00000
      5     -48.3111      2.00000
      6     -48.2550      2.00000
      7     -48.1891      2.00000
      8     -48.0598      2.00000
      9     -48.0507      2.00000
     10     -28.8841      2.00000
     11     -28.8774      2.00000
     12     -28.7751      2.00000
     13     -28.7696      2.00000
     14     -28.7650      2.00000
     15     -28.7615      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8576      2.00000
     24     -14.8544      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4632      2.00000
     35     -12.4462      2.00000
     36     -12.2828      2.00000
     37     -12.2809      2.00000
     38     -12.1525      2.00000
     39     -12.1498      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9398      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7590      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5894      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3541      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0382      2.00000
     64     -11.0366      2.00000
     65     -10.9315      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2199      2.00000
     71      -8.0973      2.00000
     72      -7.9808      2.00000
     73      -7.9701      2.00000
     74      -7.4808      2.00000
     75      -7.2167      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0186      2.00000
     79      -6.1554      2.00000
     80      -6.1451      2.00000
     81      -6.1163      2.00000
     82      -3.4000      0.00000
     83      -2.8164      0.00000
     84      -2.8104      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2061      0.00000
     89      -2.0748      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7959      0.00000
     95      -1.7358      0.00000
     96      -1.7285      0.00000
     97      -1.6567      0.00000
     98      -1.6538      0.00000
     99      -1.5713      0.00000
    100      -1.4659      0.00000
    101      -1.3160      0.00000
    102      -1.1893      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.159   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.146
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8473: real time    0.8494
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5769: real time    3.5856
    STRESS:  cpu time   11.1692: real time   11.1965
    FORCOR:  cpu time    0.9027: real time    0.9049
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.45706  7906.21118  6710.51605    47.98180   -19.44554   404.72995
  Hartree 11250.52673 11643.63975 10144.48594    73.17491   -57.65915   725.37102
  E(xc)    -741.38656  -743.56932  -741.59665    -0.17269     0.22514    -2.04129
  Local  -21224.36797-21724.50043-18970.57761  -126.31421    83.83355 -1191.01467
  n-local  -353.31045  -347.00798  -352.77288     0.53232    -0.60456     6.07562
  augment   305.53592   311.35314   306.13091     0.45458    -0.61111     5.35003
  Kinetic  2880.94549  2936.28032  2886.21594     4.35005    -5.73180    51.55038
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76108    -0.75465    -0.75962     0.00677     0.00653     0.02103
  in kB      -0.14162    -0.14043    -0.14135     0.00126     0.00122     0.00391
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.227E-02 0.149E-02 0.113E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.137E-02 -.351E-02 0.919E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.557E-01 -.177E+01   0.209E-02 -.240E-02 -.453E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.360E-03 0.414E-03 0.169E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.156E-02 -.107E-03 -.133E-02
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.108E-03 0.213E-02 -.663E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.157E-02 0.491E-03 0.142E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.111E-02 -.658E-03 0.183E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.980E-04 -.334E-03 0.181E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.205E-03 -.113E-03 -.344E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.405E-03 0.360E-03 0.391E-04
   -.250E+03 0.693E+01 0.545E+01   0.235E+03 -.559E+01 0.504E+01   0.143E+02 -.134E+01 -.105E+02   0.748E-03 -.344E-03 -.640E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.546E-03 -.337E-03 -.663E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.439E-03 -.675E-03 -.767E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.249E-03 0.397E-03 -.107E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.939E-03 0.416E-03 0.882E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.457E-03 -.117E-03 -.442E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.229E-03 0.667E-03 -.266E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.422E-03 0.812E-04 0.313E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.141E-02 -.585E-03 0.386E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.109E-03 -.906E-04 0.868E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.134E-03 0.159E-04 -.262E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.362E-03 0.259E-03 -.112E-03
   -.638E+03 0.385E+02 0.233E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.454E+01 0.362E+02   -.192E-02 0.741E-04 0.244E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.101E-03 -.143E-03 0.521E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.612E-03 -.423E-03 -.566E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.426E-03 0.318E-03 -.815E-03
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.142E+01 0.267E+00   0.341E-12 0.227E-12 -.284E-12   -.212E+00 0.143E+01 -.264E+00   0.144E-01 -.273E-02 -.283E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001703     -0.002332     -0.011715
      9.43321     11.41925      9.27415         0.002220     -0.004552     -0.009897
     11.17089     10.08594     11.20853         0.000348     -0.000816     -0.003641
     10.78527      8.42036      8.15802        -0.003779     -0.004619      0.000843
      8.01872      8.65475     10.88428        -0.000821     -0.004931     -0.003286
      9.86849      6.77369     10.15149        -0.004398      0.002573      0.001335
      8.07026      8.11469      8.19945         0.000414     -0.001492      0.003678
     10.86514     11.27777      7.96453         0.000212      0.003902      0.003478
      8.00020     11.50185     10.58801         0.002481      0.003109     -0.000694
      8.16183     11.64147      7.87079         0.002938     -0.002482      0.004754
      9.95015     13.20856      9.68152        -0.006415     -0.000756     -0.004325
     12.55294      9.92499      9.84746        -0.032295      0.002589      0.027117
      9.73974     10.27033     12.51300         0.006560      0.002578      0.005998
     12.06613     11.59334     11.95741        -0.000584     -0.002633     -0.000366
     11.92096      8.63025     12.18368         0.001429      0.001770      0.002751
     11.54747      8.22380      7.30798         0.001130     -0.001649     -0.000909
      7.14898      8.59676     11.64736        -0.001341     -0.006888      0.002795
     10.13536      5.70649     10.51851        -0.000249     -0.003701     -0.005936
      7.27000      7.83882      7.40687        -0.006657      0.002256     -0.004639
     11.65402     11.33235      7.11781         0.001899      0.003848      0.000007
      7.09587     11.68680     11.28807         0.000686      0.002320      0.003385
      7.39607     11.81042      7.01634         0.001365      0.004948      0.000463
     10.24505     14.30657      9.91004        -0.002491      0.003226     -0.002778
     13.48067      9.83841      9.15970         0.035590     -0.005341     -0.020326
      9.00598     10.38922     13.40169        -0.001154      0.003925      0.005207
     12.63335     12.48466     12.43570        -0.000998      0.002499      0.000399
     12.38988      7.76207     12.79289         0.005614      0.002650      0.006301
 -----------------------------------------------------------------------------------
    total drift:                               -0.000439      0.000029      0.000283


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548523 eV

  energy  without entropy=     -215.53548523  energy(sigma->0) =     -215.53548523
 
 d Force =-0.2833727E-05[-0.356E-04, 0.299E-04]  d Energy =-0.2382698E-05-0.451E-06
 d Force =-0.6870640E+00[-0.687E+00,-0.687E+00]  d Ewald  =-0.6870640E+00-0.666E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2361: real time    1.2392


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  70/ 81
  Displacement:        2/  2
  Total:             140/162
    WAVPRE:  cpu time    0.3182: real time    0.3563
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   43.2506: real time   43.3962


--------------------------------------- Iteration    142(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7677: real time    0.7729
    SETDIJ:  cpu time    0.4679: real time    0.4690
     EDDAV:  cpu time    3.8633: real time    3.8727
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.9711: real time    5.9890

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4566489E-05  (-0.2743168E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708355 magnetization 

 Broyden mixing:
  rms(total) = 0.92973E-03    rms(broyden)= 0.92864E-03
  rms(prec ) = 0.95299E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87339562
  -Hartree energ DENC   =    -33038.39018633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39360897
  PAW double counting   =     16386.87020919   -16390.27563260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40527023
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548986 eV

  energy without entropy =     -215.53548986  energy(sigma->0) =     -215.53548986


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7705
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    3.5408: real time    3.5494
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.4088: real time    6.4249

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.3305991E-05  (-0.4646361E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707676 magnetization 

 Broyden mixing:
  rms(total) = 0.57567E-03    rms(broyden)= 0.57525E-03
  rms(prec ) = 0.59671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2023
  1.2023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87339562
  -Hartree energ DENC   =    -33038.37739946
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39300423
  PAW double counting   =     16386.65320788   -16390.05850916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41757780
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549316 eV

  energy without entropy =     -215.53549316  energy(sigma->0) =     -215.53549316


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7709: real time    0.7728
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    3.3123: real time    3.3203
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.1830: real time    6.1981

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.1036751E-06  (-0.1961950E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708200 magnetization 

 Broyden mixing:
  rms(total) = 0.31040E-03    rms(broyden)= 0.30979E-03
  rms(prec ) = 0.32342E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4217
  0.8771  1.9663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87339562
  -Hartree energ DENC   =    -33038.36483368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39261399
  PAW double counting   =     16386.49781673   -16389.90305739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42981384
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549306 eV

  energy without entropy =     -215.53549306  energy(sigma->0) =     -215.53549306


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7742: real time    0.7761
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7419: real time    0.7437
  RMM-DIIS:  cpu time    3.0474: real time    3.0548
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.9238: real time    5.9383

 eigenvalue-minimisations  :   165
 total energy-change (2. order) :-0.3116729E-06  (-0.6815491E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707700 magnetization 

 Broyden mixing:
  rms(total) = 0.19003E-03    rms(broyden)= 0.18906E-03
  rms(prec ) = 0.20875E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2532
  2.2425  1.0064  0.5107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87339562
  -Hartree energ DENC   =    -33038.36104495
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39241306
  PAW double counting   =     16386.37746954   -16389.78229709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43381507
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549337 eV

  energy without entropy =     -215.53549337  energy(sigma->0) =     -215.53549337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    142(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7754: real time    0.7773
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    2.3642: real time    2.3700
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3689: real time    4.3796

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.2401066E-09  (-0.1104408E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707700 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87339562
  -Hartree energ DENC   =    -33038.35879252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39238908
  PAW double counting   =     16386.33788401   -16389.74276290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43599218
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549337 eV

  energy without entropy =     -215.53549337  energy(sigma->0) =     -215.53549337


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2717       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1527      10 -62.2117
      11 -62.2144      12 -62.1575      13 -62.1577      14 -62.2091      15 -62.2175
      16 -82.9721      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9734      25 -82.9672
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0220     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3112      2.00000
      6     -48.2554      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0508      2.00000
     10     -28.8825      2.00000
     11     -28.8769      2.00000
     12     -28.7727      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7300      2.00000
     20     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8576      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1165      2.00000
     82      -3.4003      0.00000
     83      -2.8168      0.00000
     84      -2.8109      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2088      0.00000
     88      -2.2068      0.00000
     89      -2.0753      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7361      0.00000
     96      -1.7287      0.00000
     97      -1.6571      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1896      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.499  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8488: real time    0.8509
    FORLOC:  cpu time    0.1437: real time    0.1441
    FORNL :  cpu time    3.5755: real time    3.5842
    STRESS:  cpu time   11.1581: real time   11.1852
    FORCOR:  cpu time    0.9024: real time    0.9046
    FORHAR:  cpu time    0.3172: real time    0.3180
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54351  7906.05891  6710.25977    48.21487   -19.58594   404.78418
  Hartree 11250.63525 11643.44931 10144.27545    73.32645   -57.72883   725.34947
  E(xc)    -741.38319  -743.56624  -741.59376    -0.17231     0.22482    -2.04121
  Local  -21224.57388-21724.14901-18970.12145  -126.68545    84.03283 -1191.02334
  n-local  -353.30586  -347.00517  -352.76745     0.52943    -0.60302     6.07206
  augment   305.53765   311.35445   306.13232     0.45438    -0.61068     5.34909
  Kinetic  2880.91890  2936.26901  2886.20467     4.34191    -5.72540    51.55295
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78892    -0.75005    -0.77176     0.00927     0.00378     0.04320
  in kB      -0.14681    -0.13957    -0.14361     0.00173     0.00070     0.00804
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.372E-03 -.175E-03 -.116E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.212E-03 0.155E-03 -.116E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.572E-01 -.178E+01   -.537E-03 0.138E-03 0.329E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.186E-03 -.704E-04 -.891E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.312E-04 0.916E-05 -.976E-05
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.494E-04 -.980E-04 0.116E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.779E-04 -.198E-04 -.408E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.197E-03 0.695E-04 -.465E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.215E-04 0.137E-04 -.862E-05
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.154E-04 -.185E-04 0.172E-04
   0.359E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.626E-04 -.346E-04 -.507E-08
   -.250E+03 0.705E+01 0.557E+01   0.235E+03 -.572E+01 0.490E+01   0.143E+02 -.133E+01 -.105E+02   -.309E-03 0.265E-03 0.331E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.540E-04 0.236E-04 0.268E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.146E-03 -.738E-05 0.710E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.126E-03 -.182E-05 0.102E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.235E-03 -.107E-03 -.961E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.158E-04 0.142E-04 -.983E-05
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.509E-04 -.650E-05 -.755E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.141E-04 0.750E-05 0.131E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.293E-03 0.660E-04 -.572E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.901E-05 -.419E-05 -.147E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.340E-05 -.341E-04 0.281E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.740E-04 -.555E-04 0.861E-06
   -.638E+03 0.383E+02 0.232E+03   0.687E+03 -.428E+02 -.269E+03   -.488E+02 0.451E+01 0.361E+02   0.157E-02 0.711E-03 -.729E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.391E-05 0.126E-04 -.459E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.966E-04 0.502E-04 0.108E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.676E-04 -.855E-04 0.126E-03
 -----------------------------------------------------------------------------------------------
   0.200E+00 -.140E+01 0.288E+00   0.455E-12 0.568E-13 -.398E-12   -.198E+00 0.140E+01 -.288E+00   -.168E-02 0.818E-03 -.209E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001797     -0.002017     -0.011547
      9.43321     11.41925      9.27415         0.002092     -0.004864     -0.009684
     11.17089     10.08594     11.20853         0.001577     -0.002243     -0.005538
     10.78527      8.42036      8.15802        -0.003425     -0.004621      0.000653
      8.01872      8.65475     10.88428        -0.001166     -0.004998     -0.003107
      9.86849      6.77369     10.15149        -0.004315      0.002035      0.001473
      8.07026      8.11469      8.19945         0.000190     -0.001513      0.003438
     10.86514     11.27777      7.96453         0.000522      0.003958      0.003204
      8.00020     11.50185     10.58801         0.002213      0.003280     -0.000618
      8.16183     11.64147      7.87079         0.002919     -0.002402      0.004728
      9.95015     13.20856      9.68152        -0.006451     -0.000540     -0.004386
     12.55294      9.92499      9.84746        -0.003419      0.002174      0.007147
      9.73974     10.27033     12.51300         0.006345      0.002875      0.006185
     12.06613     11.59334     11.95741        -0.000401     -0.002194     -0.000174
     11.92096      8.63025     12.18368         0.001502      0.001441      0.003340
     11.54747      8.22380      7.30798         0.001100     -0.001613     -0.000861
      7.14898      8.59676     11.64736        -0.001195     -0.006863      0.002667
     10.13536      5.70649     10.51851        -0.000331     -0.003500     -0.005997
      7.27000      7.83882      7.40687        -0.006563      0.002282     -0.004492
     11.65402     11.33235      7.11781         0.001762      0.003832      0.000152
      7.09587     11.68680     11.28807         0.000819      0.002266      0.003291
      7.39607     11.81042      7.01634         0.001396      0.004920      0.000549
     10.24505     14.30657      9.91004        -0.002549      0.003082     -0.002772
     13.48117      9.83891      9.15970         0.005948     -0.003772      0.000894
      9.00598     10.38922     13.40169        -0.001143      0.003864      0.005163
     12.63335     12.48466     12.43570        -0.001132      0.002251      0.000252
     12.38988      7.76207     12.79289         0.005504      0.002882      0.006040
 -----------------------------------------------------------------------------------
    total drift:                                0.000558      0.000024      0.000022


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549337 eV

  energy  without entropy=     -215.53549337  energy(sigma->0) =     -215.53549337
 
 d Force = 0.8106182E-05[ 0.109E-05, 0.151E-04]  d Energy = 0.8144212E-05-0.380E-07
 d Force = 0.3221130E+00[ 0.322E+00, 0.322E+00]  d Ewald  = 0.3221130E+00-0.157E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2482: real time    1.2512


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  71/ 81
  Displacement:        1/  2
  Total:             141/162
    WAVPRE:  cpu time    0.3156: real time    0.3640
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2693: real time    0.2700
     LOOP+:  cpu time   48.1630: real time   48.3325


--------------------------------------- Iteration    143(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7794: real time    0.7820
    SETDIJ:  cpu time    0.4689: real time    0.4701
     EDDAV:  cpu time    3.7784: real time    3.7876
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8968: real time    5.9119

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.2345405E-05  (-0.5433239E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707812 magnetization 

 Broyden mixing:
  rms(total) = 0.95792E-03    rms(broyden)= 0.95654E-03
  rms(prec ) = 0.98421E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83039965
  -Hartree energ DENC   =    -33038.32391497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39208178
  PAW double counting   =     16386.32043144   -16389.72530201
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42757242
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549103 eV

  energy without entropy =     -215.53549103  energy(sigma->0) =     -215.53549103


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7800: real time    0.7823
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7416: real time    0.7435
  RMM-DIIS:  cpu time    3.7673: real time    3.7764
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.6495: real time    6.6661

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.4268524E-05  (-0.5930865E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707689 magnetization 

 Broyden mixing:
  rms(total) = 0.62384E-03    rms(broyden)= 0.62347E-03
  rms(prec ) = 0.64253E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3670
  1.3670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83039965
  -Hartree energ DENC   =    -33038.32056021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39191472
  PAW double counting   =     16386.31990517   -16389.72483549
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43070465
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549530 eV

  energy without entropy =     -215.53549530  energy(sigma->0) =     -215.53549530


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7822: real time    0.7841
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7430: real time    0.7448
  RMM-DIIS:  cpu time    3.4698: real time    3.4783
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3551: real time    6.3706

 eigenvalue-minimisations  :   183
 total energy-change (2. order) :-0.1637964E-06  (-0.2418512E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707650 magnetization 

 Broyden mixing:
  rms(total) = 0.27550E-03    rms(broyden)= 0.27482E-03
  rms(prec ) = 0.28260E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6938
  1.0211  2.3664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83039965
  -Hartree energ DENC   =    -33038.31910158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39191353
  PAW double counting   =     16386.25609636   -16389.66099095
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43219797
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549546 eV

  energy without entropy =     -215.53549546  energy(sigma->0) =     -215.53549546


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7800: real time    0.7820
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7435: real time    0.7453
  RMM-DIIS:  cpu time    2.9093: real time    2.9164
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8538: real time    0.8559
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.7960: real time    5.8102

 eigenvalue-minimisations  :   154
 total energy-change (2. order) :-0.3197711E-06  (-0.4266933E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707508 magnetization 

 Broyden mixing:
  rms(total) = 0.73679E-04    rms(broyden)= 0.71155E-04
  rms(prec ) = 0.77345E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3370
  2.3020  1.0231  0.6858

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83039965
  -Hartree energ DENC   =    -33038.31835471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39185539
  PAW double counting   =     16386.20108547   -16389.60584495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43302214
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549578 eV

  energy without entropy =     -215.53549578  energy(sigma->0) =     -215.53549578


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    143(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7802: real time    0.7821
    SETDIJ:  cpu time    0.4696: real time    0.4707
    EDDIAG:  cpu time    0.7407: real time    0.7426
  RMM-DIIS:  cpu time    2.3222: real time    2.3278
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3316: real time    4.3422

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.7326889E-08  (-0.3712818E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707508 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83039965
  -Hartree energ DENC   =    -33038.31766786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39185905
  PAW double counting   =     16386.19805591   -16389.60287141
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43365664
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549577 eV

  energy without entropy =     -215.53549577  energy(sigma->0) =     -215.53549577


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2754       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1561       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2175
      16 -82.9720      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9728      25 -82.9672
      26 -82.9289      27 -82.9345
 
 
 
 E-fermi :  -6.0221     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8821      2.00000
     11     -28.8768      2.00000
     12     -28.7722      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7613      2.00000
     16     -28.7437      2.00000
     17     -28.7394      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2063      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4457      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9702      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1454      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8170      0.00000
     84      -2.8109      0.00000
     85      -2.5880      0.00000
     86      -2.2444      0.00000
     87      -2.2089      0.00000
     88      -2.2067      0.00000
     89      -2.0754      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7288      0.00000
     97      -1.6571      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8494: real time    0.8515
    FORLOC:  cpu time    0.1437: real time    0.1441
    FORNL :  cpu time    3.5790: real time    3.5877
    STRESS:  cpu time   11.1808: real time   11.2081
    FORCOR:  cpu time    0.9034: real time    0.9056
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0216: real time    0.0217
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.48258  7906.12464  6710.21197    47.76670   -19.34366   404.82265
  Hartree 11250.60220 11643.47782 10144.23896    73.02104   -57.59699   725.36180
  E(xc)    -741.38275  -743.56556  -741.59328    -0.17303     0.22538    -2.04113
  Local  -21224.48670-21724.23801-18970.03999  -125.95190    83.67396 -1191.06810
  n-local  -353.30367  -347.00519  -352.76610     0.53411    -0.60532     6.07101
  augment   305.53783   311.35434   306.13241     0.45451    -0.61140     5.34891
  Kinetic  2880.91687  2936.26295  2886.20192     4.35851    -5.73794    51.55239
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79495    -0.75032    -0.77542     0.00996     0.00404     0.04753
  in kB      -0.14793    -0.13962    -0.14429     0.00185     0.00075     0.00884
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.241E-03 -.567E-05 -.215E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.167E-03 0.289E-03 -.124E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.549E-01 -.178E+01   -.155E-03 0.364E-03 0.238E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.838E-05 0.252E-04 -.993E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.140E-03 0.252E-04 0.998E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.130E-04 -.161E-03 0.494E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.118E-03 -.188E-04 -.108E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.173E-03 0.798E-04 0.128E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.672E-04 0.303E-04 -.101E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.789E-04 -.263E-05 0.921E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.520E-04 -.110E-03 -.325E-04
   -.250E+03 0.684E+01 0.559E+01   0.235E+03 -.550E+01 0.487E+01   0.143E+02 -.134E+01 -.105E+02   -.961E-04 -.354E-03 0.166E-05
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.935E-04 0.502E-04 0.913E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.118E-05 0.136E-03 0.104E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.102E-04 -.759E-04 0.125E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.141E-03 0.397E-04 -.440E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.636E-04 0.173E-04 0.458E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.490E-04 -.526E-04 0.278E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.215E-04 0.179E-04 -.101E-04
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.142E-03 0.987E-04 -.283E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.461E-04 0.104E-04 -.492E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.333E-04 -.710E-05 0.375E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.237E-04 -.652E-04 -.161E-04
   -.638E+03 0.386E+02 0.232E+03   0.687E+03 -.431E+02 -.269E+03   -.488E+02 0.456E+01 0.361E+02   0.254E-04 -.174E-02 -.138E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.152E-05 0.758E-04 -.223E-05
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.371E-04 0.605E-04 0.496E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.452E-04 -.423E-04 0.108E-03
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.144E+01 0.292E+00   0.227E-12 0.284E-12 -.568E-13   -.191E+00 0.144E+01 -.292E+00   -.150E-02 -.132E-02 0.115E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001784     -0.001975     -0.011534
      9.43321     11.41925      9.27415         0.002046     -0.004879     -0.009659
     11.17089     10.08594     11.20853         0.001948     -0.000019     -0.005883
     10.78527      8.42036      8.15802        -0.003403     -0.004692      0.000504
      8.01872      8.65475     10.88428        -0.001077     -0.005036     -0.003192
      9.86849      6.77369     10.15149        -0.004291      0.002125      0.001465
      8.07026      8.11469      8.19945         0.000214     -0.001530      0.003472
     10.86514     11.27777      7.96453         0.000632      0.003910      0.003209
      8.00020     11.50185     10.58801         0.002162      0.003248     -0.000589
      8.16183     11.64147      7.87079         0.002964     -0.002411      0.004726
      9.95015     13.20856      9.68152        -0.006465     -0.000456     -0.004416
     12.55294      9.92499      9.84746         0.002205     -0.002478      0.002919
      9.73974     10.27033     12.51300         0.006269      0.002426      0.006245
     12.06613     11.59334     11.95741        -0.000452     -0.002157      0.000187
     11.92096      8.63025     12.18368         0.001582      0.001284      0.003100
     11.54747      8.22380      7.30798         0.000937     -0.001620     -0.000736
      7.14898      8.59676     11.64736        -0.001218     -0.006858      0.002704
     10.13536      5.70649     10.51851        -0.000325     -0.003509     -0.005999
      7.27000      7.83882      7.40687        -0.006557      0.002291     -0.004501
     11.65402     11.33235      7.11781         0.001764      0.003824      0.000148
      7.09587     11.68680     11.28807         0.000855      0.002265      0.003279
      7.39607     11.81042      7.01634         0.001406      0.004913      0.000570
     10.24505     14.30657      9.91004        -0.002544      0.003050     -0.002769
     13.48117      9.83791      9.15970        -0.000094     -0.000803      0.005366
      9.00598     10.38922     13.40169        -0.001120      0.003968      0.005148
     12.63335     12.48466     12.43570        -0.001155      0.002196      0.000155
     12.38988      7.76207     12.79289         0.005496      0.002920      0.006080
 -----------------------------------------------------------------------------------
    total drift:                                0.000373      0.000104      0.000079


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549577 eV

  energy  without entropy=     -215.53549577  energy(sigma->0) =     -215.53549577
 
 d Force = 0.2287812E-05[ 0.803E-06, 0.377E-05]  d Energy = 0.2399600E-05-0.112E-06
 d Force = 0.4299597E-01[ 0.431E-01, 0.428E-01]  d Ewald  = 0.4299598E-01-0.115E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2511: real time    1.2542


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  71/ 81
  Displacement:        2/  2
  Total:             142/162
    WAVPRE:  cpu time    0.3377: real time    0.3403
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   48.3890: real time   48.5107


--------------------------------------- Iteration    144(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7836: real time    0.7860
    SETDIJ:  cpu time    0.4687: real time    0.4698
     EDDAV:  cpu time    3.8709: real time    3.8804
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.9950: real time    6.0100

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.7101928E-05  (-0.2743613E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709446 magnetization 

 Broyden mixing:
  rms(total) = 0.86471E-03    rms(broyden)= 0.86356E-03
  rms(prec ) = 0.88636E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98619644
  -Hartree energ DENC   =    -33038.43877496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39336008
  PAW double counting   =     16386.19421159   -16389.59900377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46986357
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548868 eV

  energy without entropy =     -215.53548868  energy(sigma->0) =     -215.53548868


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7791: real time    0.7814
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7413: real time    0.7431
  RMM-DIIS:  cpu time    3.4883: real time    3.4968
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8543: real time    0.8564
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3704: real time    6.3862

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.3102290E-05  (-0.4157393E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709351 magnetization 

 Broyden mixing:
  rms(total) = 0.55874E-03    rms(broyden)= 0.55834E-03
  rms(prec ) = 0.57700E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3087
  1.3087

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98619644
  -Hartree energ DENC   =    -33038.45294626
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39397242
  PAW double counting   =     16386.38593405   -16389.79058510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45644884
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549178 eV

  energy without entropy =     -215.53549178  energy(sigma->0) =     -215.53549178


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7779
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7426: real time    0.7444
  RMM-DIIS:  cpu time    3.3575: real time    3.3657
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2371: real time    6.2523

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.4105095E-07  (-0.1763260E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709511 magnetization 

 Broyden mixing:
  rms(total) = 0.26635E-03    rms(broyden)= 0.26564E-03
  rms(prec ) = 0.27475E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6079
  1.0101  2.2056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98619644
  -Hartree energ DENC   =    -33038.46105261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39429299
  PAW double counting   =     16386.55928268   -16389.96415707
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44843968
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549174 eV

  energy without entropy =     -215.53549174  energy(sigma->0) =     -215.53549174


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7717: real time    0.7736
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7438: real time    0.7456
  RMM-DIIS:  cpu time    2.7138: real time    2.7204
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.5899: real time    5.6035

 eigenvalue-minimisations  :   143
 total energy-change (2. order) :-0.1431508E-06  (-0.3198520E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709098 magnetization 

 Broyden mixing:
  rms(total) = 0.94676E-04    rms(broyden)= 0.92725E-04
  rms(prec ) = 0.10114E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3582
  2.3234  0.9870  0.7642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98619644
  -Hartree energ DENC   =    -33038.46808271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39448315
  PAW double counting   =     16386.70557628   -16390.11045280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44159776
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549188 eV

  energy without entropy =     -215.53549188  energy(sigma->0) =     -215.53549188


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    144(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7723: real time    0.7742
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    2.3772: real time    2.3830
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3757: real time    4.3864

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.3172681E-07  (-0.4984285E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709098 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.98619644
  -Hartree energ DENC   =    -33038.46651493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39447312
  PAW double counting   =     16386.72202990   -16390.12705647
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44300542
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549185 eV

  energy without entropy =     -215.53549185  energy(sigma->0) =     -215.53549185


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2717       3 -85.2750       4 -62.1597       5 -62.1578
       6 -62.2169       7 -62.2188       8 -62.1561       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1572      13 -62.1575      14 -62.2089      15 -62.2172
      16 -82.9721      17 -82.9707      18 -82.9354      19 -82.9366      20 -82.9664
      21 -82.9670      22 -82.9301      23 -82.9321      24 -82.9751      25 -82.9670
      26 -82.9286      27 -82.9342
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4708      2.00000
      4     -48.3141      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0507      2.00000
     10     -28.8836      2.00000
     11     -28.8773      2.00000
     12     -28.7744      2.00000
     13     -28.7695      2.00000
     14     -28.7648      2.00000
     15     -28.7615      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8576      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4460      2.00000
     36     -12.2828      2.00000
     37     -12.2809      2.00000
     38     -12.1525      2.00000
     39     -12.1496      2.00000
     40     -12.1465      2.00000
     41     -11.9672      2.00000
     42     -11.9397      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7590      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5893      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2414      2.00000
     61     -11.0920      2.00000
     62     -11.0725      2.00000
     63     -11.0381      2.00000
     64     -11.0366      2.00000
     65     -10.9313      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2201      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8106      0.00000
     85      -2.5877      0.00000
     86      -2.2442      0.00000
     87      -2.2087      0.00000
     88      -2.2063      0.00000
     89      -2.0750      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8598      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7286      0.00000
     97      -1.6569      0.00000
     98      -1.6539      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.146
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8482: real time    0.8502
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5763: real time    3.5850
    STRESS:  cpu time   11.1784: real time   11.2056
    FORCOR:  cpu time    0.9030: real time    0.9052
    FORHAR:  cpu time    0.3166: real time    0.3174
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.72083  7906.10484  6710.14932    47.97153   -19.46239   404.86688
  Hartree 11250.71058 11643.52034 10144.24070    73.16813   -57.66449   725.45784
  E(xc)    -741.38508  -743.56841  -741.59634    -0.17271     0.22510    -2.04112
  Local  -21224.80101-21724.26831-18969.98124  -126.29686    83.85377 -1191.22529
  n-local  -353.31261  -347.00802  -352.76927     0.53228    -0.60428     6.07356
  augment   305.53716   311.35464   306.13279     0.45451    -0.61107     5.34932
  Kinetic  2880.92445  2936.27557  2886.22512     4.35040    -5.73092    51.54524
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.76700    -0.75065    -0.76023     0.00728     0.00572     0.02643
  in kB      -0.14273    -0.13968    -0.14147     0.00136     0.00106     0.00492
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.125E-03 -.198E-03 -.269E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.193E-03 -.825E-05 -.349E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.559E-01 -.178E+01   0.610E-03 -.191E-03 -.191E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.744E-04 -.231E-04 0.171E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.683E-04 -.366E-04 -.137E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.103E-04 0.132E-03 -.939E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.147E-03 0.428E-04 0.110E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.183E-03 -.256E-04 -.710E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.361E-04 -.108E-04 -.399E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.322E-04 -.212E-04 0.292E-05
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.367E-04 0.180E-04 -.489E-04
   -.250E+03 0.693E+01 0.559E+01   0.235E+03 -.559E+01 0.489E+01   0.143E+02 -.133E+01 -.104E+02   0.950E-03 0.111E-03 -.442E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.232E-03 0.169E-04 0.213E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.398E-03 0.301E-03 0.665E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.341E-03 -.338E-03 0.120E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.316E-03 0.192E-04 0.516E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.111E-04 -.217E-04 -.707E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.642E-04 0.249E-04 -.607E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.446E-04 0.353E-05 0.207E-04
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.363E-03 -.717E-04 -.333E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.327E-04 -.372E-05 -.271E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.215E-04 -.818E-05 -.166E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.584E-04 0.306E-04 -.532E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.454E+01 0.361E+02   -.143E-03 0.956E-03 0.103E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.819E-04 -.119E-05 0.755E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.208E-03 -.109E-04 -.114E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.196E-03 -.242E-04 -.109E-03
 -----------------------------------------------------------------------------------------------
   0.218E+00 -.142E+01 0.294E+00   0.341E-12 0.682E-12 -.341E-12   -.221E+00 0.142E+01 -.293E+00   0.329E-02 0.660E-03 -.283E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001717     -0.002149     -0.011609
      9.43321     11.41925      9.27415         0.002160     -0.004724     -0.009779
     11.17089     10.08594     11.20853        -0.000388     -0.000887     -0.005182
     10.78527      8.42036      8.15802        -0.003700     -0.004571      0.000883
      8.01872      8.65475     10.88428        -0.000975     -0.004975     -0.003187
      9.86849      6.77369     10.15149        -0.004328      0.002278      0.001447
      8.07026      8.11469      8.19945         0.000275     -0.001471      0.003520
     10.86514     11.27777      7.96453         0.000314      0.003897      0.003478
      8.00020     11.50185     10.58801         0.002283      0.003217     -0.000593
      8.16183     11.64147      7.87079         0.002938     -0.002458      0.004726
      9.95015     13.20856      9.68152        -0.006443     -0.000593     -0.004352
     12.55294      9.92499      9.84746        -0.022800      0.001935      0.023695
      9.73974     10.27033     12.51300         0.006605      0.002627      0.006281
     12.06613     11.59334     11.95741        -0.000399     -0.002526     -0.000254
     11.92096      8.63025     12.18368         0.001617      0.001641      0.002892
     11.54747      8.22380      7.30798         0.001207     -0.001648     -0.000966
      7.14898      8.59676     11.64736        -0.001267     -0.006877      0.002714
     10.13536      5.70649     10.51851        -0.000301     -0.003573     -0.005983
      7.27000      7.83882      7.40687        -0.006603      0.002263     -0.004556
     11.65402     11.33235      7.11781         0.001977      0.003824     -0.000018
      7.09587     11.68680     11.28807         0.000777      0.002281      0.003313
      7.39607     11.81042      7.01634         0.001374      0.004938      0.000510
     10.24505     14.30657      9.91004        -0.002524      0.003135     -0.002777
     13.48117      9.83841      9.16020         0.026649     -0.004648     -0.015956
      9.00598     10.38922     13.40169        -0.001210      0.003912      0.005171
     12.63335     12.48466     12.43570        -0.001066      0.002433      0.000346
     12.38988      7.76207     12.79289         0.005544      0.002719      0.006235
 -----------------------------------------------------------------------------------
    total drift:                                0.000108      0.000088      0.000211


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549185 eV

  energy  without entropy=     -215.53549185  energy(sigma->0) =     -215.53549185
 
 d Force =-0.4010462E-05[-0.103E-04, 0.228E-05]  d Energy =-0.3921938E-05-0.885E-07
 d Force =-0.1557968E+00[-0.156E+00,-0.156E+00]  d Ewald  =-0.1557968E+00 0.158E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2428: real time    1.2458


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  72/ 81
  Displacement:        1/  2
  Total:             143/162
    WAVPRE:  cpu time    0.3384: real time    0.3407
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2702: real time    0.2709
     LOOP+:  cpu time   47.9138: real time   48.0338


--------------------------------------- Iteration    145(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7731: real time    0.7774
    SETDIJ:  cpu time    0.4684: real time    0.4695
     EDDAV:  cpu time    3.7874: real time    3.7967
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8987: real time    5.9154

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.9491916E-05  (-0.5543232E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706215 magnetization 

 Broyden mixing:
  rms(total) = 0.13894E-02    rms(broyden)= 0.13878E-02
  rms(prec ) = 0.14234E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71767536
  -Hartree energ DENC   =    -33038.26014067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39181477
  PAW double counting   =     16386.73406551   -16390.13906919
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37821369
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548239 eV

  energy without entropy =     -215.53548239  energy(sigma->0) =     -215.53548239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7782: real time    0.7804
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.7124: real time    3.7214
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.5917: real time    6.6082

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.6421018E-05  (-0.9288535E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706214 magnetization 

 Broyden mixing:
  rms(total) = 0.86849E-03    rms(broyden)= 0.86816E-03
  rms(prec ) = 0.89831E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3607
  1.3607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71767536
  -Hartree energ DENC   =    -33038.23530669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39073000
  PAW double counting   =     16386.37326328   -16389.77849785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40173842
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548881 eV

  energy without entropy =     -215.53548881  energy(sigma->0) =     -215.53548881


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7823: real time    0.7842
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7389: real time    0.7407
  RMM-DIIS:  cpu time    3.5565: real time    3.5651
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4394: real time    6.4551

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.5938891E-06  (-0.4447682E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706035 magnetization 

 Broyden mixing:
  rms(total) = 0.39486E-03    rms(broyden)= 0.39436E-03
  rms(prec ) = 0.40921E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5765
  0.9843  2.1688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71767536
  -Hartree energ DENC   =    -33038.21930132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39010217
  PAW double counting   =     16386.05869849   -16389.46354246
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41750597
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548822 eV

  energy without entropy =     -215.53548822  energy(sigma->0) =     -215.53548822


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    145(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7711: real time    0.7730
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.1264: real time    3.1340
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.1252: real time    5.1377

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.6933624E-07  (-0.7820547E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706035 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.71767536
  -Hartree energ DENC   =    -33038.20828762
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38978620
  PAW double counting   =     16385.82618353   -16389.23098188
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42824939
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548829 eV

  energy without entropy =     -215.53548829  energy(sigma->0) =     -215.53548829


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2718       3 -85.2760       4 -62.1597       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1560       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1576      13 -62.1579      14 -62.2094      15 -62.2178
      16 -82.9720      17 -82.9710      18 -82.9355      19 -82.9367      20 -82.9663
      21 -82.9672      22 -82.9303      23 -82.9323      24 -82.9710      25 -82.9673
      26 -82.9290      27 -82.9347
 
 
 
 E-fermi :  -6.0224     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4713      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8814      2.00000
     11     -28.8762      2.00000
     12     -28.7712      2.00000
     13     -28.7687      2.00000
     14     -28.7634      2.00000
     15     -28.7608      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8577      2.00000
     24     -14.8550      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4454      2.00000
     36     -12.2823      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1489      2.00000
     40     -12.1458      2.00000
     41     -11.9674      2.00000
     42     -11.9394      2.00000
     43     -11.9339      2.00000
     44     -11.8221      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5890      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0369      2.00000
     64     -11.0363      2.00000
     65     -10.9297      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9703      2.00000
     74      -7.4812      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0192      2.00000
     79      -6.1558      2.00000
     80      -6.1456      2.00000
     81      -6.1167      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2445      0.00000
     87      -2.2091      0.00000
     88      -2.2072      0.00000
     89      -2.0757      0.00000
     90      -1.9620      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7289      0.00000
     97      -1.6574      0.00000
     98      -1.6546      0.00000
     99      -1.5716      0.00000
    100      -1.4664      0.00000
    101      -1.3165      0.00000
    102      -1.1900      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.552   0.000   2.524
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8492: real time    0.8512
    FORLOC:  cpu time    0.1439: real time    0.1443
    FORNL :  cpu time    3.5763: real time    3.5851
    STRESS:  cpu time   11.1621: real time   11.1893
    FORCOR:  cpu time    0.9040: real time    0.9062
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.30547  7906.07860  6710.32239    48.01000   -19.46719   404.73996
  Hartree 11250.53509 11643.40962 10144.28077    73.17847   -57.66167   725.25590
  E(xc)    -741.38084  -743.56340  -741.59069    -0.17263     0.22511    -2.04122
  Local  -21224.26612-21724.11935-18970.18527  -126.33939    83.85339 -1190.86885
  n-local  -353.29711  -347.00242  -352.76443     0.53127    -0.60401     6.06949
  augment   305.53917   311.35504   306.13279     0.45438    -0.61102     5.34869
  Kinetic  2880.91039  2936.25573  2886.18010     4.34998    -5.73249    51.56014
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81525    -0.74748    -0.78564     0.01206     0.00212     0.06410
  in kB      -0.15170    -0.13909    -0.14619     0.00224     0.00039     0.01193
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.234E-02 -.126E-02 -.200E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.240E-02 0.500E-03 -.233E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.177E+01   -.178E-02 -.145E-03 0.186E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.110E-02 -.151E-03 0.114E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.467E-04 -.151E-03 -.488E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.439E-03 0.398E-03 -.270E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.435E-03 0.253E-03 0.502E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.814E-03 0.107E-03 -.239E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.243E-03 0.121E-04 -.219E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.726E-04 -.176E-03 0.181E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.329E-03 0.726E-04 -.142E-03
   -.250E+03 0.696E+01 0.557E+01   0.236E+03 -.562E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   0.360E-03 -.145E-03 -.130E-02
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.164E-02 0.158E-03 0.150E-02
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.749E-03 0.184E-02 0.138E-02
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.530E-03 -.173E-02 0.160E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.106E-02 -.158E-03 -.319E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.278E-04 -.162E-04 -.132E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.283E-03 0.160E-03 -.364E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.283E-03 0.210E-03 0.335E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.101E-02 0.151E-03 -.181E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.101E-03 -.484E-04 -.472E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.147E-03 -.167E-03 0.246E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.236E-03 0.764E-04 0.877E-05
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.200E-02 -.307E-03 -.280E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.568E-03 0.362E-04 0.494E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.735E-04 0.760E-03 0.762E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.165E-04 -.698E-03 0.829E-03
 -----------------------------------------------------------------------------------------------
   0.177E+00 -.142E+01 0.287E+00   0.284E-12 0.114E-12 -.568E-13   -.167E+00 0.142E+01 -.287E+00   -.969E-02 -.419E-03 -.399E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001809     -0.001810     -0.011413
      9.43321     11.41925      9.27415         0.002057     -0.005029     -0.009496
     11.17089     10.08594     11.20853         0.003752     -0.001304     -0.006365
     10.78527      8.42036      8.15802        -0.003188     -0.004754      0.000298
      8.01872      8.65475     10.88428        -0.001237     -0.005071     -0.003158
      9.86849      6.77369     10.15149        -0.004367      0.002006      0.001393
      8.07026      8.11469      8.19945         0.000280     -0.001586      0.003550
     10.86514     11.27777      7.96453         0.000851      0.003974      0.002883
      8.00020     11.50185     10.58801         0.002049      0.003309     -0.000593
      8.16183     11.64147      7.87079         0.002927     -0.002343      0.004715
      9.95015     13.20856      9.68152        -0.006462     -0.000324     -0.004439
     12.55294      9.92499      9.84746         0.021291     -0.002229     -0.013604
      9.73974     10.27033     12.51300         0.005959      0.002684      0.006193
     12.06613     11.59334     11.95741        -0.000386     -0.001584      0.000351
     11.92096      8.63025     12.18368         0.001511      0.000817      0.003671
     11.54747      8.22380      7.30798         0.000830     -0.001579     -0.000614
      7.14898      8.59676     11.64736        -0.001132     -0.006846      0.002662
     10.13536      5.70649     10.51851        -0.000326     -0.003442     -0.005974
      7.27000      7.83882      7.40687        -0.006541      0.002327     -0.004459
     11.65402     11.33235      7.11781         0.001559      0.003825      0.000326
      7.09587     11.68680     11.28807         0.000896      0.002249      0.003275
      7.39607     11.81042      7.01634         0.001434      0.004896      0.000622
     10.24505     14.30657      9.91004        -0.002559      0.003002     -0.002753
     13.48117      9.83841      9.15920        -0.020535     -0.000189      0.021868
      9.00598     10.38922     13.40169        -0.001039      0.003894      0.005139
     12.63335     12.48466     12.43570        -0.001243      0.001949      0.000057
     12.38988      7.76207     12.79289         0.005428      0.003159      0.005866
 -----------------------------------------------------------------------------------
    total drift:                                0.000553      0.000001     -0.000447


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548829 eV

  energy  without entropy=     -215.53548829  energy(sigma->0) =     -215.53548829
 
 d Force =-0.2955635E-05[-0.219E-04, 0.160E-04]  d Energy =-0.3563724E-05 0.608E-06
 d Force = 0.2685210E+00[ 0.269E+00, 0.269E+00]  d Ewald  = 0.2685211E+00-0.345E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2384: real time    1.2415


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  72/ 81
  Displacement:        2/  2
  Total:             144/162
    WAVPRE:  cpu time    0.3368: real time    0.3395
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2686: real time    0.2693
     LOOP+:  cpu time   43.3790: real time   43.4904


--------------------------------------- Iteration    146(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7694: real time    0.7767
    SETDIJ:  cpu time    0.4684: real time    0.4695
     EDDAV:  cpu time    3.8684: real time    3.8779
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.9768: real time    5.9968

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.3776833E-05  (-0.2767151E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709542 magnetization 

 Broyden mixing:
  rms(total) = 0.10715E-02    rms(broyden)= 0.10705E-02
  rms(prec ) = 0.10937E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.42957772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39252418
  PAW double counting   =     16385.79253961   -16389.19714676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49359727
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548444 eV

  energy without entropy =     -215.53548444  energy(sigma->0) =     -215.53548444


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7688
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7393: real time    0.7411
  RMM-DIIS:  cpu time    3.6597: real time    3.6686
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8517: real time    0.8537
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.5256: real time    6.5419

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.4756443E-05  (-0.5887013E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709534 magnetization 

 Broyden mixing:
  rms(total) = 0.63833E-03    rms(broyden)= 0.63791E-03
  rms(prec ) = 0.66400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0698
  1.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.45543979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39373023
  PAW double counting   =     16386.19950707   -16389.60395972
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46910051
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548920 eV

  energy without entropy =     -215.53548920  energy(sigma->0) =     -215.53548920


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7684
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7420: real time    0.7439
  RMM-DIIS:  cpu time    3.4089: real time    3.4172
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.2788: real time    6.2941

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.3636887E-06  (-0.2000062E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709543 magnetization 

 Broyden mixing:
  rms(total) = 0.36891E-03    rms(broyden)= 0.36839E-03
  rms(prec ) = 0.38189E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5448
  0.9856  2.1040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.46902509
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39418028
  PAW double counting   =     16386.43097504   -16389.83562829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45576430
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548883 eV

  energy without entropy =     -215.53548883  energy(sigma->0) =     -215.53548883


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7671: real time    0.7690
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    3.1455: real time    3.1531
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8519: real time    0.8539
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.0138: real time    6.0285

 eigenvalue-minimisations  :   174
 total energy-change (2. order) :-0.2969755E-06  (-0.9386044E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709461 magnetization 

 Broyden mixing:
  rms(total) = 0.17212E-03    rms(broyden)= 0.17105E-03
  rms(prec ) = 0.18727E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2790
  2.2833  0.9737  0.5801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.48191159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39464397
  PAW double counting   =     16386.69597088   -16390.10091958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44304635
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548913 eV

  energy without entropy =     -215.53548913  energy(sigma->0) =     -215.53548913


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    146(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7686: real time    0.7705
    SETDIJ:  cpu time    0.4675: real time    0.4687
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    2.4993: real time    2.5054
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4938: real time    4.5048

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.3291643E-07  (-0.1111971E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709461 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.48270892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39467634
  PAW double counting   =     16386.73855433   -16390.14355655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44222783
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548910 eV

  energy without entropy =     -215.53548910  energy(sigma->0) =     -215.53548910


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2717       3 -85.2748       4 -62.1596       5 -62.1579
       6 -62.2169       7 -62.2188       8 -62.1560       9 -62.1528      10 -62.2116
      11 -62.2143      12 -62.1567      13 -62.1576      14 -62.2088      15 -62.2172
      16 -82.9719      17 -82.9709      18 -82.9354      19 -82.9365      20 -82.9662
      21 -82.9671      22 -82.9301      23 -82.9321      24 -82.9727      25 -82.9695
      26 -82.9286      27 -82.9342
 
 
 
 E-fermi :  -6.0219     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4733      2.00000
      3     -48.4707      2.00000
      4     -48.3141      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0507      2.00000
     10     -28.8830      2.00000
     11     -28.8778      2.00000
     12     -28.7734      2.00000
     13     -28.7696      2.00000
     14     -28.7660      2.00000
     15     -28.7615      2.00000
     16     -28.7435      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8576      2.00000
     24     -14.8544      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4460      2.00000
     36     -12.2828      2.00000
     37     -12.2809      2.00000
     38     -12.1524      2.00000
     39     -12.1496      2.00000
     40     -12.1466      2.00000
     41     -11.9672      2.00000
     42     -11.9397      2.00000
     43     -11.9341      2.00000
     44     -11.8222      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7590      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6759      2.00000
     53     -11.6501      2.00000
     54     -11.5894      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3540      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0381      2.00000
     64     -11.0366      2.00000
     65     -10.9313      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8106      0.00000
     85      -2.5877      0.00000
     86      -2.2442      0.00000
     87      -2.2086      0.00000
     88      -2.2063      0.00000
     89      -2.0750      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7359      0.00000
     96      -1.7285      0.00000
     97      -1.6569      0.00000
     98      -1.6539      0.00000
     99      -1.5713      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1895      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.857   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8497: real time    0.8518
    FORLOC:  cpu time    0.1438: real time    0.1442
    FORNL :  cpu time    3.5739: real time    3.5827
    STRESS:  cpu time   11.1762: real time   11.2034
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3171: real time    0.3179
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.43461  7906.11092  6710.44464    47.99535   -19.43810   404.84932
  Hartree 11250.59649 11643.52869 10144.35464    73.18496   -57.65655   725.45259
  E(xc)    -741.38602  -743.56865  -741.59588    -0.17267     0.22515    -2.04116
  Local  -21224.43099-21724.28379-18970.35991  -126.33670    83.82473 -1191.20534
  n-local  -353.30769  -347.00820  -352.77459     0.53206    -0.60484     6.07395
  augment   305.53784   311.35431   306.13156     0.45449    -0.61113     5.34943
  Kinetic  2880.94102  2936.27585  2886.21042     4.34929    -5.73201    51.54581
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77604    -0.75217    -0.75042     0.00679     0.00725     0.02459
  in kB      -0.14441    -0.13997    -0.13964     0.00126     0.00135     0.00458
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.604E-03 0.249E-03 0.789E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.634E-03 0.735E-04 0.902E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   0.674E-04 0.232E-03 0.712E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.302E-03 0.338E-04 -.167E-04
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.384E-04 0.101E-03 0.429E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.112E-03 -.182E-03 0.188E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.200E-03 -.107E-03 -.175E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.157E-03 0.437E-05 0.130E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.936E-04 0.160E-04 0.300E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.261E-04 0.762E-04 -.966E-05
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.567E-04 -.330E-04 0.144E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.131E-03 0.229E-04 0.466E-03
   0.160E+02 -.268E+02 -.251E+03   -.476E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.335E-03 0.552E-04 0.308E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.346E-03 -.447E-03 -.134E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.266E-03 0.460E-03 -.183E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.241E-03 -.119E-04 -.263E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.629E-05 0.911E-04 0.466E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.382E-04 -.808E-04 0.122E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.115E-03 -.859E-04 -.978E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.202E-03 0.229E-04 0.201E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.384E-04 0.300E-04 0.421E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.593E-04 0.726E-04 -.574E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.969E-05 -.154E-04 0.120E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.897E-03 0.999E-04 0.227E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.623E+01 -.468E+02   0.214E-02 -.748E-04 -.649E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.285E-03 -.327E-03 -.437E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.228E-03 0.352E-03 -.853E-04
 -----------------------------------------------------------------------------------------------
   0.194E+00 -.142E+01 0.311E+00   0.171E-12 0.512E-12 -.455E-12   -.196E+00 0.142E+01 -.317E+00   0.269E-02 0.626E-03 0.631E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001902     -0.002155     -0.011460
      9.43321     11.41925      9.27415         0.001968     -0.004669     -0.009648
     11.17089     10.08594     11.20853         0.002332     -0.001377     -0.007688
     10.78527      8.42036      8.15802        -0.003378     -0.004607      0.000657
      8.01872      8.65475     10.88428        -0.000721     -0.004967     -0.003460
      9.86849      6.77369     10.15149        -0.004247      0.002240      0.001471
      8.07026      8.11469      8.19945         0.000228     -0.001463      0.003446
     10.86514     11.27777      7.96453         0.000619      0.003902      0.003273
      8.00020     11.50185     10.58801         0.002570      0.003169     -0.000873
      8.16183     11.64147      7.87079         0.002942     -0.002463      0.004710
      9.95015     13.20856      9.68152        -0.006397     -0.000630     -0.004367
     12.55294      9.92499      9.84746        -0.000611     -0.000120      0.005395
      9.73974     10.27033     12.51300         0.027361     -0.000413     -0.016458
     12.06613     11.59334     11.95741        -0.000830     -0.002700     -0.000024
     11.92096      8.63025     12.18368         0.001213      0.001905      0.003118
     11.54747      8.22380      7.30798         0.000985     -0.001639     -0.000825
      7.14898      8.59676     11.64736        -0.001430     -0.006846      0.002958
     10.13536      5.70649     10.51851        -0.000314     -0.003574     -0.005968
      7.27000      7.83882      7.40687        -0.006606      0.002259     -0.004533
     11.65402     11.33235      7.11781         0.001732      0.003850      0.000130
      7.09587     11.68680     11.28807         0.000604      0.002306      0.003542
      7.39607     11.81042      7.01634         0.001358      0.004952      0.000514
     10.24505     14.30657      9.91004        -0.002530      0.003159     -0.002754
     13.48117      9.83841      9.15970         0.002970     -0.002408      0.002980
      9.00648     10.38922     13.40169        -0.022639      0.007161      0.029382
     12.63335     12.48466     12.43570        -0.000943      0.002499      0.000293
     12.38988      7.76207     12.79289         0.005668      0.002630      0.006187
 -----------------------------------------------------------------------------------
    total drift:                                0.000194     -0.000028     -0.000132


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548910 eV

  energy  without entropy=     -215.53548910  energy(sigma->0) =     -215.53548910
 
 d Force = 0.2923709E-06[-0.983E-05, 0.104E-04]  d Energy = 0.8106435E-06-0.518E-06
 d Force =-0.2837126E+00[-0.284E+00,-0.284E+00]  d Ewald  =-0.2837127E+00 0.792E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2399: real time    1.2429


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  73/ 81
  Displacement:        1/  2
  Total:             145/162
    WAVPRE:  cpu time    0.3377: real time    0.3408
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2707: real time    0.2714
     LOOP+:  cpu time   48.6281: real time   48.7557


--------------------------------------- Iteration    147(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7707: real time    0.7743
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    3.7892: real time    3.7985
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8999: real time    5.9160

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.5363901E-05  (-0.5548206E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706144 magnetization 

 Broyden mixing:
  rms(total) = 0.14429E-02    rms(broyden)= 0.14414E-02
  rms(prec ) = 0.14764E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70249359
  -Hartree energ DENC   =    -33038.24875501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39180047
  PAW double counting   =     16386.75855832   -16390.16357750
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37438915
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548377 eV

  energy without entropy =     -215.53548377  energy(sigma->0) =     -215.53548377


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7755: real time    0.7778
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.5682: real time    3.5769
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8538: real time    0.8559
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4454: real time    6.4615

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.6662827E-05  (-0.9545251E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706127 magnetization 

 Broyden mixing:
  rms(total) = 0.89643E-03    rms(broyden)= 0.89610E-03
  rms(prec ) = 0.92788E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3674
  1.3674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70249359
  -Hartree energ DENC   =    -33038.22244092
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39066944
  PAW double counting   =     16386.36297601   -16389.76821562
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39935844
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549043 eV

  energy without entropy =     -215.53549043  energy(sigma->0) =     -215.53549043


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7819: real time    0.7838
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7425: real time    0.7443
  RMM-DIIS:  cpu time    3.6077: real time    3.6165
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8535: real time    0.8556
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4931: real time    6.5090

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.6895461E-06  (-0.5078018E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705878 magnetization 

 Broyden mixing:
  rms(total) = 0.39998E-03    rms(broyden)= 0.39948E-03
  rms(prec ) = 0.41541E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5691
  0.9709  2.1672

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70249359
  -Hartree energ DENC   =    -33038.20508153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38996630
  PAW double counting   =     16386.03622790   -16389.44102627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41645524
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548974 eV

  energy without entropy =     -215.53548974  energy(sigma->0) =     -215.53548974


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    147(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7707: real time    0.7726
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7423: real time    0.7441
  RMM-DIIS:  cpu time    3.0622: real time    3.0696
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.0629: real time    5.0752

 eigenvalue-minimisations  :   165
 total energy-change (2. order) : 0.3243986E-07  (-0.7591922E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705878 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70249359
  -Hartree energ DENC   =    -33038.19269612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38962735
  PAW double counting   =     16385.79658249   -16389.20139653
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42848600
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548971 eV

  energy without entropy =     -215.53548971  energy(sigma->0) =     -215.53548971


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2719       3 -85.2760       4 -62.1598       5 -62.1579
       6 -62.2170       7 -62.2190       8 -62.1562       9 -62.1527      10 -62.2118
      11 -62.2145      12 -62.1574      13 -62.1581      14 -62.2095      15 -62.2178
      16 -82.9721      17 -82.9708      18 -82.9355      19 -82.9367      20 -82.9664
      21 -82.9670      22 -82.9303      23 -82.9323      24 -82.9731      25 -82.9650
      26 -82.9290      27 -82.9347
 
 
 
 E-fermi :  -6.0224     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4738      2.00000
      3     -48.4713      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2557      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8819      2.00000
     11     -28.8757      2.00000
     12     -28.7719      2.00000
     13     -28.7690      2.00000
     14     -28.7626      2.00000
     15     -28.7603      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8577      2.00000
     24     -14.8550      2.00000
     25     -14.3888      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2086      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4454      2.00000
     36     -12.2823      2.00000
     37     -12.2807      2.00000
     38     -12.1521      2.00000
     39     -12.1488      2.00000
     40     -12.1457      2.00000
     41     -11.9674      2.00000
     42     -11.9394      2.00000
     43     -11.9339      2.00000
     44     -11.8221      2.00000
     45     -11.8196      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7447      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5889      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3538      2.00000
     58     -11.3356      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0369      2.00000
     64     -11.0364      2.00000
     65     -10.9296      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0192      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1167      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8113      0.00000
     85      -2.5882      0.00000
     86      -2.2445      0.00000
     87      -2.2091      0.00000
     88      -2.2072      0.00000
     89      -2.0757      0.00000
     90      -1.9620      0.00000
     91      -1.9575      0.00000
     92      -1.8711      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7363      0.00000
     96      -1.7289      0.00000
     97      -1.6574      0.00000
     98      -1.6546      0.00000
     99      -1.5716      0.00000
    100      -1.4664      0.00000
    101      -1.3165      0.00000
    102      -1.1900      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.552   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.533   0.000   5.145
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8481: real time    0.8502
    FORLOC:  cpu time    0.1440: real time    0.1443
    FORNL :  cpu time    3.5759: real time    3.5846
    STRESS:  cpu time   11.1776: real time   11.2048
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3168: real time    0.3175
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.59151  7906.07252  6710.02726    47.98620   -19.49146   404.75750
  Hartree 11250.64043 11643.40465 10144.17001    73.16258   -57.66908   725.26027
  E(xc)    -741.37998  -743.56322  -741.59121    -0.17267     0.22505    -2.04118
  Local  -21224.62648-21724.10773-18969.81048  -126.30068    83.88183 -1190.88797
  n-local  -353.30181  -347.00224  -352.75908     0.53147    -0.60348     6.06907
  augment   305.53843   311.35528   306.13403     0.45439    -0.61095     5.34858
  Kinetic  2880.89324  2936.25484  2886.19498     4.35108    -5.73134    51.55950
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80598    -0.74722    -0.79579     0.01237     0.00057     0.06577
  in kB      -0.14998    -0.13905    -0.14808     0.00230     0.00011     0.01224
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.163E-02 -.165E-02 -.207E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.166E-02 0.128E-02 -.229E-02
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.559E-01 -.177E+01   0.280E-02 -.256E-03 -.152E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.603E-04 -.151E-03 -.378E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.339E-03 -.280E-03 -.615E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.103E-04 -.284E-03 -.237E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.136E-04 0.573E-05 -.123E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.251E-04 0.827E-04 -.375E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.281E-03 0.139E-03 -.698E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.229E-04 -.583E-04 -.711E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.314E-04 0.180E-03 -.317E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.136E-02 -.149E-03 -.120E-02
   0.160E+02 -.269E+02 -.251E+03   -.481E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.900E-03 0.221E-04 0.546E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.136E-02 0.132E-02 0.312E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.121E-02 -.139E-02 0.516E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.776E-04 -.131E-04 -.137E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.221E-03 -.316E-03 -.931E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.635E-04 -.590E-04 -.224E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.147E-03 0.921E-04 0.537E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.745E-04 -.369E-04 -.129E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.146E-03 0.950E-04 -.993E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.139E-03 -.106E-03 0.820E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.625E-04 0.461E-04 -.274E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.428E-03 -.531E-04 -.429E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.292E-02 0.289E-03 0.211E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.788E-03 0.530E-03 -.108E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.717E-03 -.637E-03 -.313E-04
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.142E+01 0.272E+00   -.114E-12 0.398E-12 0.000E+00   -.195E+00 0.143E+01 -.261E+00   0.119E-02 -.136E-02 -.100E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001639     -0.001788     -0.011581
      9.43321     11.41925      9.27415         0.002212     -0.005084     -0.009671
     11.17089     10.08594     11.20853         0.000775     -0.000837     -0.003583
     10.78527      8.42036      8.15802        -0.003389     -0.004734      0.000417
      8.01872      8.65475     10.88428        -0.001376     -0.005061     -0.002934
      9.86849      6.77369     10.15149        -0.004343      0.001953      0.001438
      8.07026      8.11469      8.19945         0.000245     -0.001582      0.003475
     10.86514     11.27777      7.96453         0.000650      0.003983      0.002997
      8.00020     11.50185     10.58801         0.001887      0.003354     -0.000361
      8.16183     11.64147      7.87079         0.002938     -0.002338      0.004677
      9.95015     13.20856      9.68152        -0.006470     -0.000297     -0.004427
     12.55294      9.92499      9.84746        -0.000563     -0.000207      0.004636
      9.73974     10.27033     12.51300        -0.014549      0.005675      0.028548
     12.06613     11.59334     11.95741         0.000045     -0.001651     -0.000014
     11.92096      8.63025     12.18368         0.001943      0.000787      0.003267
     11.54747      8.22380      7.30798         0.000951     -0.001588     -0.000693
      7.14898      8.59676     11.64736        -0.001041     -0.006853      0.002535
     10.13536      5.70649     10.51851        -0.000305     -0.003429     -0.006022
      7.27000      7.83882      7.40687        -0.006496      0.002323     -0.004471
     11.65402     11.33235      7.11781         0.001689      0.003818      0.000240
      7.09587     11.68680     11.28807         0.001006      0.002228      0.003137
      7.39607     11.81042      7.01634         0.001467      0.004890      0.000600
     10.24505     14.30657      9.91004        -0.002527      0.002988     -0.002786
     13.48117      9.83841      9.15970         0.002862     -0.002384      0.003210
      9.00548     10.38922     13.40169         0.020026      0.000704     -0.018711
     12.63335     12.48466     12.43570        -0.001336      0.001963      0.000130
     12.38988      7.76207     12.79289         0.005339      0.003169      0.005951
 -----------------------------------------------------------------------------------
    total drift:                               -0.000259      0.000092      0.000441


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548971 eV

  energy  without entropy=     -215.53548971  energy(sigma->0) =     -215.53548971
 
 d Force = 0.1306603E-05[-0.200E-04, 0.226E-04]  d Energy = 0.6098562E-06 0.697E-06
 d Force = 0.2988944E+00[ 0.299E+00, 0.299E+00]  d Ewald  = 0.2988944E+00-0.290E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2398: real time    1.2429


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  73/ 81
  Displacement:        2/  2
  Total:             146/162
    WAVPRE:  cpu time    0.3261: real time    0.3399
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2698: real time    0.2708
     LOOP+:  cpu time   43.2292: real time   43.3538


--------------------------------------- Iteration    148(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7844
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.8613: real time    3.8707
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8521: real time    0.8541
    MIXING:  cpu time    0.0203: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.9673: real time    5.9989

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.3136603E-05  (-0.2737431E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707424 magnetization 

 Broyden mixing:
  rms(total) = 0.81442E-03    rms(broyden)= 0.81325E-03
  rms(prec ) = 0.83499E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.27606133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39081253
  PAW double counting   =     16385.75711313   -16389.16163729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45490618
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549288 eV

  energy without entropy =     -215.53549288  energy(sigma->0) =     -215.53549288


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7712
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7402: real time    0.7421
  RMM-DIIS:  cpu time    3.5936: real time    3.6023
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4635: real time    6.4796

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.3186542E-05  (-0.4132645E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707841 magnetization 

 Broyden mixing:
  rms(total) = 0.52263E-03    rms(broyden)= 0.52219E-03
  rms(prec ) = 0.54131E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1523
  1.1523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.28495073
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39131997
  PAW double counting   =     16385.91253460   -16389.31713842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44644773
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549606 eV

  energy without entropy =     -215.53549606  energy(sigma->0) =     -215.53549606


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7702: real time    0.7721
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7432: real time    0.7450
  RMM-DIIS:  cpu time    3.2956: real time    3.3036
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8534
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.1684: real time    6.1835

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.5743277E-07  (-0.1559478E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707369 magnetization 

 Broyden mixing:
  rms(total) = 0.29085E-03    rms(broyden)= 0.29020E-03
  rms(prec ) = 0.30086E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4982
  0.9369  2.0596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.29394431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39159521
  PAW double counting   =     16386.02462723   -16389.42916155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43779896
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549612 eV

  energy without entropy =     -215.53549612  energy(sigma->0) =     -215.53549612


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7755: real time    0.7774
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7437: real time    0.7455
  RMM-DIIS:  cpu time    2.9661: real time    2.9734
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8522: real time    0.8542
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.8462: real time    5.8605

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.3214809E-06  (-0.5929938E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707957 magnetization 

 Broyden mixing:
  rms(total) = 0.16487E-03    rms(broyden)= 0.16376E-03
  rms(prec ) = 0.18056E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2696
  2.2911  0.9974  0.5203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.29607602
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177434
  PAW double counting   =     16386.12321030   -16389.52807863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43551268
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549644 eV

  energy without entropy =     -215.53549644  energy(sigma->0) =     -215.53549644


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    148(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7754: real time    0.7773
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    2.5258: real time    2.5319
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5298: real time    4.5408

 eigenvalue-minimisations  :   119
 total energy-change (2. order) :-0.1986700E-07  (-0.8934425E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707957 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.29837539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39179753
  PAW double counting   =     16386.14944800   -16389.55419005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43336280
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549646 eV

  energy without entropy =     -215.53549646  energy(sigma->0) =     -215.53549646


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2718       3 -85.2753       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1561       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1574      14 -62.2091      15 -62.2176
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9663
      21 -82.9670      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9667
      26 -82.9288      27 -82.9345
 
 
 
 E-fermi :  -6.0222     XC(G=0):  -0.5941     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4736      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1895      2.00000
      8     -48.0603      2.00000
      9     -48.0509      2.00000
     10     -28.8822      2.00000
     11     -28.8766      2.00000
     12     -28.7723      2.00000
     13     -28.7692      2.00000
     14     -28.7639      2.00000
     15     -28.7612      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7359      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2677      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4629      2.00000
     35     -12.4456      2.00000
     36     -12.2825      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8197      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7592      2.00000
     49     -11.7447      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5891      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0720      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9303      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9811      2.00000
     73      -7.9703      2.00000
     74      -7.4811      2.00000
     75      -7.2170      2.00000
     76      -7.2074      2.00000
     77      -7.0220      2.00000
     78      -7.0189      2.00000
     79      -6.1558      2.00000
     80      -6.1454      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8110      0.00000
     85      -2.5880      0.00000
     86      -2.2444      0.00000
     87      -2.2089      0.00000
     88      -2.2068      0.00000
     89      -2.0754      0.00000
     90      -1.9619      0.00000
     91      -1.9574      0.00000
     92      -1.8710      0.00000
     93      -1.8599      0.00000
     94      -1.7964      0.00000
     95      -1.7361      0.00000
     96      -1.7287      0.00000
     97      -1.6572      0.00000
     98      -1.6543      0.00000
     99      -1.5715      0.00000
    100      -1.4661      0.00000
    101      -1.3163      0.00000
    102      -1.1899      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.929
 
    CHARGE:  cpu time    0.8489: real time    0.8509
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5774: real time    3.5861
    STRESS:  cpu time   11.1741: real time   11.2013
    FORCOR:  cpu time    0.9024: real time    0.9046
    FORHAR:  cpu time    0.3185: real time    0.3193
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.47655  7906.13873  6710.18431    47.86055   -19.24911   404.83010
  Hartree 11250.58766 11643.48676 10144.22192    73.10114   -57.51427   725.36514
  E(xc)    -741.38271  -743.56550  -741.59328    -0.17296     0.22544    -2.04111
  Local  -21224.46546-21724.26066-18969.99850  -126.12363    83.49838 -1191.07780
  n-local  -353.30368  -347.00522  -352.76529     0.53295    -0.60634     6.07074
  augment   305.53763   311.35408   306.13230     0.45478    -0.61109     5.34887
  Kinetic  2880.91602  2936.26128  2886.20168     4.35680    -5.73958    51.55213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79531    -0.75184    -0.77817     0.00962     0.00343     0.04807
  in kB      -0.14799    -0.13990    -0.14480     0.00179     0.00064     0.00895
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   0.291E-03 -.229E-04 0.233E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.277E-03 0.248E-04 0.261E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.571E-01 -.178E+01   0.147E-05 -.797E-06 0.270E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.753E-04 0.275E-05 0.220E-04
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.482E-05 0.426E-05 0.152E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.315E-04 -.521E-04 0.609E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.674E-04 -.506E-04 -.521E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.749E-04 -.101E-04 0.248E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.247E-04 -.111E-05 0.150E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.386E-04 0.387E-04 -.330E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.343E-04 0.254E-04 0.498E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.766E-04 0.195E-05 0.127E-03
   0.160E+02 -.267E+02 -.251E+03   -.481E+01 0.248E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.140E-03 0.270E-03 0.350E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.166E-03 -.152E-03 -.926E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.130E-03 0.139E-03 -.220E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.277E-04 -.175E-05 0.336E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.164E-04 -.108E-04 0.192E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.866E-05 -.246E-04 0.453E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.569E-04 -.414E-04 -.358E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.499E-04 -.431E-05 0.117E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.366E-05 -.139E-04 0.174E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.270E-04 0.266E-04 -.183E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.150E-04 0.916E-05 0.226E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.754E-04 0.741E-05 0.119E-03
   0.260E+03 -.761E+02 -.630E+03   -.299E+03 0.823E+02 0.676E+03   0.385E+02 -.625E+01 -.467E+02   0.187E-02 0.101E-02 -.656E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.124E-03 -.129E-03 -.226E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.114E-03 0.120E-03 -.115E-04
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.140E+01 0.285E+00   0.568E-13 0.000E+00 -.568E-13   -.199E+00 0.140E+01 -.286E+00   0.202E-02 0.117E-02 0.144E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001759     -0.002010     -0.011554
      9.43321     11.41925      9.27415         0.002084     -0.004877     -0.009679
     11.17089     10.08594     11.20853         0.001491     -0.002247     -0.005455
     10.78527      8.42036      8.15802        -0.003406     -0.004636      0.000596
      8.01872      8.65475     10.88428        -0.001064     -0.004976     -0.003110
      9.86849      6.77369     10.15149        -0.004317      0.002105      0.001451
      8.07026      8.11469      8.19945         0.000245     -0.001497      0.003522
     10.86514     11.27777      7.96453         0.000597      0.003954      0.003200
      8.00020     11.50185     10.58801         0.002082      0.003295     -0.000542
      8.16183     11.64147      7.87079         0.002912     -0.002411      0.004693
      9.95015     13.20856      9.68152        -0.006422     -0.000495     -0.004353
     12.55294      9.92499      9.84746        -0.000639      0.000063      0.005057
      9.73974     10.27033     12.51300         0.003343      0.005206      0.009853
     12.06613     11.59334     11.95741        -0.000603     -0.002226     -0.000007
     11.92096      8.63025     12.18368         0.001677      0.001460      0.003131
     11.54747      8.22380      7.30798         0.000989     -0.001626     -0.000790
      7.14898      8.59676     11.64736        -0.001211     -0.006869      0.002676
     10.13536      5.70649     10.51851        -0.000320     -0.003494     -0.005991
      7.27000      7.83882      7.40687        -0.006556      0.002286     -0.004503
     11.65402     11.33235      7.11781         0.001749      0.003817      0.000153
      7.09587     11.68680     11.28807         0.000901      0.002260      0.003195
      7.39607     11.81042      7.01634         0.001398      0.004920      0.000557
     10.24505     14.30657      9.91004        -0.002547      0.003070     -0.002773
     13.48117      9.83841      9.15970         0.002901     -0.002444      0.003124
      9.00598     10.38972     13.40169         0.002132      0.002254      0.001268
     12.63335     12.48466     12.43570        -0.001115      0.002226      0.000215
     12.38988      7.76207     12.79289         0.005460      0.002893      0.006066
 -----------------------------------------------------------------------------------
    total drift:                                0.000362      0.000121     -0.000065


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549646 eV

  energy  without entropy=     -215.53549646  energy(sigma->0) =     -215.53549646
 
 d Force = 0.6279026E-05[ 0.219E-05, 0.104E-04]  d Energy = 0.6754366E-05-0.475E-06
 d Force =-0.1083071E+00[-0.108E+00,-0.108E+00]  d Ewald  =-0.1083072E+00 0.154E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2471: real time    1.2502


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  74/ 81
  Displacement:        1/  2
  Total:             147/162
    WAVPRE:  cpu time    0.3290: real time    0.3396
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   48.3157: real time   48.4682


--------------------------------------- Iteration    149(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7785: real time    0.7816
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    3.7858: real time    3.7950
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.9050: real time    5.9206

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.8385807E-05  (-0.5435404E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707843 magnetization 

 Broyden mixing:
  rms(total) = 0.97025E-03    rms(broyden)= 0.96885E-03
  rms(prec ) = 0.99707E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.36934597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39223402
  PAW double counting   =     16386.15857769   -16389.56330440
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44503074
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548806 eV

  energy without entropy =     -215.53548806  energy(sigma->0) =     -215.53548806


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7779: real time    0.7803
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7400: real time    0.7418
  RMM-DIIS:  cpu time    3.5480: real time    3.5566
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8540: real time    0.8561
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4276: real time    6.4437

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.4144862E-05  (-0.5707510E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708043 magnetization 

 Broyden mixing:
  rms(total) = 0.62117E-03    rms(broyden)= 0.62079E-03
  rms(prec ) = 0.63994E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4580
  1.4580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37306513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39238653
  PAW double counting   =     16386.19936496   -16389.60404992
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44150999
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549220 eV

  energy without entropy =     -215.53549220  energy(sigma->0) =     -215.53549220


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7783: real time    0.7802
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.4546: real time    3.4630
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8524: real time    0.8545
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3346: real time    6.3500

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1902772E-06  (-0.2371692E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708104 magnetization 

 Broyden mixing:
  rms(total) = 0.24509E-03    rms(broyden)= 0.24433E-03
  rms(prec ) = 0.25147E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6674
  1.0031  2.3318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37603325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39249064
  PAW double counting   =     16386.26955050   -16389.67435397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43852767
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549239 eV

  energy without entropy =     -215.53549239  energy(sigma->0) =     -215.53549239


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7778: real time    0.7797
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    2.7923: real time    2.7991
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8535: real time    0.8556
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.6727: real time    5.6865

 eigenvalue-minimisations  :   146
 total energy-change (2. order) :-0.2496090E-06  (-0.3500677E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707993 magnetization 

 Broyden mixing:
  rms(total) = 0.72687E-04    rms(broyden)= 0.70127E-04
  rms(prec ) = 0.76476E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3305
  2.3021  1.0037  0.6859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37824156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39255106
  PAW double counting   =     16386.32115543   -16389.72600181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43633711
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549264 eV

  energy without entropy =     -215.53549264  energy(sigma->0) =     -215.53549264


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    149(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7793: real time    0.7812
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    2.3686: real time    2.3744
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3772: real time    4.3879

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.1049557E-07  (-0.3932419E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707993 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37779462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39254334
  PAW double counting   =     16386.32347921   -16389.72835990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43674200
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549263 eV

  energy without entropy =     -215.53549263  energy(sigma->0) =     -215.53549263


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2789       2 -85.2718       3 -85.2753       4 -62.1597       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2092      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9663
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9675
      26 -82.9288      27 -82.9344
 
 
 
 E-fermi :  -6.0222     XC(G=0):  -0.5945     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      2.00000
      2     -48.4735      2.00000
      3     -48.4710      2.00000
      4     -48.3143      2.00000
      5     -48.3113      2.00000
      6     -48.2554      2.00000
      7     -48.1894      2.00000
      8     -48.0602      2.00000
      9     -48.0509      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7646      2.00000
     15     -28.7614      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7359      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7257      2.00000
     22     -15.3668      2.00000
     23     -14.8577      2.00000
     24     -14.8547      2.00000
     25     -14.3887      2.00000
     26     -14.2676      2.00000
     27     -14.2637      2.00000
     28     -14.2605      2.00000
     29     -14.2086      2.00000
     30     -14.2062      2.00000
     31     -14.1850      2.00000
     32     -13.8725      2.00000
     33     -13.8695      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2825      2.00000
     37     -12.2808      2.00000
     38     -12.1523      2.00000
     39     -12.1493      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8198      2.00000
     46     -11.7692      2.00000
     47     -11.7670      2.00000
     48     -11.7591      2.00000
     49     -11.7446      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3539      2.00000
     58     -11.3355      2.00000
     59     -11.3181      2.00000
     60     -11.2415      2.00000
     61     -11.0918      2.00000
     62     -11.0722      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9258      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9670      2.00000
     70      -8.2202      2.00000
     71      -8.0975      2.00000
     72      -7.9810      2.00000
     73      -7.9702      2.00000
     74      -7.4810      2.00000
     75      -7.2170      2.00000
     76      -7.2073      2.00000
     77      -7.0219      2.00000
     78      -7.0189      2.00000
     79      -6.1557      2.00000
     80      -6.1453      2.00000
     81      -6.1166      2.00000
     82      -3.4003      0.00000
     83      -2.8169      0.00000
     84      -2.8108      0.00000
     85      -2.5879      0.00000
     86      -2.2443      0.00000
     87      -2.2089      0.00000
     88      -2.2066      0.00000
     89      -2.0753      0.00000
     90      -1.9619      0.00000
     91      -1.9573      0.00000
     92      -1.8709      0.00000
     93      -1.8599      0.00000
     94      -1.7963      0.00000
     95      -1.7360      0.00000
     96      -1.7287      0.00000
     97      -1.6570      0.00000
     98      -1.6542      0.00000
     99      -1.5714      0.00000
    100      -1.4660      0.00000
    101      -1.3163      0.00000
    102      -1.1898      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.8522: real time    0.8543
    FORLOC:  cpu time    0.1440: real time    0.1444
    FORNL :  cpu time    3.5781: real time    3.5869
    STRESS:  cpu time   11.1742: real time   11.2014
    FORCOR:  cpu time    0.9016: real time    0.9038
    FORHAR:  cpu time    0.3168: real time    0.3176
    MIXING:  cpu time    0.0215: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.54959  7906.04482  6710.28738    48.12103   -19.68050   404.77674
  Hartree 11250.64617 11643.44327 10144.29010    73.24621   -57.81247   725.34907
  E(xc)    -741.38338  -743.56646  -741.59392    -0.17238     0.22476    -2.04122
  Local  -21224.59189-21724.13011-18970.16093  -126.51353    84.20945 -1191.01707
  n-local  -353.30559  -347.00501  -352.76799     0.53055    -0.60195     6.07225
  augment   305.53763   311.35439   306.13223     0.45410    -0.61099     5.34913
  Kinetic  2880.91930  2936.26958  2886.20433     4.34354    -5.72369    51.55304
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78949    -0.75083    -0.77012     0.00951     0.00461     0.04193
  in kB      -0.14691    -0.13972    -0.14331     0.00177     0.00086     0.00780
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.197E-03 0.896E-04 -.493E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.182E-03 -.985E-06 -.117E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.549E-01 -.178E+01   -.186E-03 0.729E-04 0.266E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.641E-04 0.868E-05 0.237E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.735E-04 0.532E-04 -.540E-05
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.381E-04 0.105E-03 -.262E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.793E-04 0.587E-04 0.937E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.805E-04 0.157E-04 0.149E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.787E-05 0.191E-04 0.176E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.343E-04 -.138E-04 0.605E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.471E-04 -.236E-04 0.985E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.110E-03 -.134E-04 -.134E-03
   0.160E+02 -.269E+02 -.251E+03   -.476E+01 0.251E+02 0.237E+03   -.112E+02 0.188E+01 0.136E+02   -.282E-03 -.328E-03 0.337E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.588E-04 0.208E-03 0.179E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.299E-04 -.125E-03 0.179E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.636E-05 -.227E-06 -.536E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.679E-04 0.108E-03 0.666E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.149E-04 0.617E-05 -.340E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.311E-04 0.308E-04 0.307E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.405E-04 0.135E-04 0.147E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.219E-06 0.391E-04 0.143E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.138E-04 0.358E-05 0.283E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.356E-04 -.199E-05 0.494E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.672E-04 0.358E-04 -.733E-04
   0.260E+03 -.758E+02 -.630E+03   -.299E+03 0.820E+02 0.677E+03   0.385E+02 -.619E+01 -.467E+02   0.729E-04 -.155E-02 -.244E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.425E-04 0.654E-04 0.124E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.350E-04 0.110E-04 0.768E-04
 -----------------------------------------------------------------------------------------------
   0.192E+00 -.144E+01 0.293E+00   0.227E-12 0.398E-12 -.398E-12   -.191E+00 0.144E+01 -.295E+00   -.621E-03 -.111E-02 0.123E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001817     -0.002026     -0.011509
      9.43321     11.41925      9.27415         0.002056     -0.004828     -0.009685
     11.17089     10.08594     11.20853         0.001951     -0.000023     -0.005967
     10.78527      8.42036      8.15802        -0.003459     -0.004651      0.000649
      8.01872      8.65475     10.88428        -0.001084     -0.005045     -0.003253
      9.86849      6.77369     10.15149        -0.004316      0.002219      0.001440
      8.07026      8.11469      8.19945         0.000275     -0.001517      0.003504
     10.86514     11.27777      7.96453         0.000601      0.003903      0.003186
      8.00020     11.50185     10.58801         0.002278      0.003227     -0.000627
      8.16183     11.64147      7.87079         0.002949     -0.002425      0.004739
      9.95015     13.20856      9.68152        -0.006458     -0.000492     -0.004412
     12.55294      9.92499      9.84746        -0.000607     -0.000388      0.005060
      9.73974     10.27033     12.51300         0.009376      0.000088      0.002556
     12.06613     11.59334     11.95741        -0.000310     -0.002248     -0.000029
     11.92096      8.63025     12.18368         0.001349      0.001385      0.003224
     11.54747      8.22380      7.30798         0.001020     -0.001628     -0.000824
      7.14898      8.59676     11.64736        -0.001193     -0.006871      0.002673
     10.13536      5.70649     10.51851        -0.000316     -0.003543     -0.005980
      7.27000      7.83882      7.40687        -0.006591      0.002285     -0.004519
     11.65402     11.33235      7.11781         0.001743      0.003836      0.000168
      7.09587     11.68680     11.28807         0.000775      0.002268      0.003340
      7.39607     11.81042      7.01634         0.001396      0.004923      0.000550
     10.24505     14.30657      9.91004        -0.002538      0.003073     -0.002764
     13.48117      9.83841      9.15970         0.002909     -0.002340      0.003105
      9.00598     10.38872     13.40169        -0.004396      0.005703      0.009070
     12.63335     12.48466     12.43570        -0.001152      0.002250      0.000219
     12.38988      7.76207     12.79289         0.005559      0.002865      0.006086
 -----------------------------------------------------------------------------------
    total drift:                                0.000361      0.000067     -0.000002


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549263 eV

  energy  without entropy=     -215.53549263  energy(sigma->0) =     -215.53549263
 
 d Force =-0.3978516E-05[-0.570E-05,-0.225E-05]  d Energy =-0.3831421E-05-0.147E-06
 d Force =-0.8219508E-01[-0.820E-01,-0.823E-01]  d Ewald  =-0.8219510E-01 0.154E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2477: real time    1.2508


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  74/ 81
  Displacement:        2/  2
  Total:             148/162
    WAVPRE:  cpu time    0.3368: real time    0.3395
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.0660: real time   48.1878


--------------------------------------- Iteration    150(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7739: real time    0.7996
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.8621: real time    3.8715
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.9766: real time    6.0150

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.5573962E-05  (-0.2755220E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705869 magnetization 

 Broyden mixing:
  rms(total) = 0.10116E-02    rms(broyden)= 0.10106E-02
  rms(prec ) = 0.10351E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51371750
  -Hartree energ DENC   =    -33038.04406879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39053183
  PAW double counting   =     16386.32896845   -16389.73384755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38917404
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548707 eV

  energy without entropy =     -215.53548707  energy(sigma->0) =     -215.53548707


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7818: real time    0.7840
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7419: real time    0.7437
  RMM-DIIS:  cpu time    3.5760: real time    3.5847
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4599: real time    6.4760

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.2713197E-05  (-0.4361234E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705918 magnetization 

 Broyden mixing:
  rms(total) = 0.62634E-03    rms(broyden)= 0.62597E-03
  rms(prec ) = 0.64800E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4326
  1.4326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51371750
  -Hartree energ DENC   =    -33038.02564277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38982044
  PAW double counting   =     16386.05063819   -16389.45561937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40678928
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548978 eV

  energy without entropy =     -215.53548978  energy(sigma->0) =     -215.53548978


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7776: real time    0.7795
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7427: real time    0.7445
  RMM-DIIS:  cpu time    3.2825: real time    3.2905
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8513: real time    0.8533
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1623: real time    6.1774

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.2354100E-06  (-0.2282494E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705660 magnetization 

 Broyden mixing:
  rms(total) = 0.25810E-03    rms(broyden)= 0.25735E-03
  rms(prec ) = 0.26951E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5375
  0.9327  2.1422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51371750
  -Hartree energ DENC   =    -33038.01316712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38934234
  PAW double counting   =     16385.81456328   -16389.21905146
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41927960
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548954 eV

  energy without entropy =     -215.53548954  energy(sigma->0) =     -215.53548954


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    150(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7723: real time    0.7742
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7430: real time    0.7448
  RMM-DIIS:  cpu time    2.7255: real time    2.7322
    ORTHCH:  cpu time    0.0197: real time    0.0197
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.7293: real time    4.7409

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.8077404E-07  (-0.3324430E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705660 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51371750
  -Hartree energ DENC   =    -33038.00423871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38916149
  PAW double counting   =     16385.66484420   -16389.06930922
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42805024
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548946 eV

  energy without entropy =     -215.53548946  energy(sigma->0) =     -215.53548946


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2720       3 -85.2759       4 -62.1599       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1562       9 -62.1528      10 -62.2119
      11 -62.2146      12 -62.1574      13 -62.1578      14 -62.2094      15 -62.2177
      16 -82.9722      17 -82.9709      18 -82.9356      19 -82.9368      20 -82.9665
      21 -82.9671      22 -82.9304      23 -82.9324      24 -82.9731      25 -82.9644
      26 -82.9290      27 -82.9347
 
 
 
 E-fermi :  -6.0225     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4738      2.00000
      3     -48.4713      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0606      2.00000
      9     -48.0512      2.00000
     10     -28.8818      2.00000
     11     -28.8753      2.00000
     12     -28.7719      2.00000
     13     -28.7690      2.00000
     14     -28.7624      2.00000
     15     -28.7598      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7360      2.00000
     19     -28.7300      2.00000
     20     -28.7282      2.00000
     21     -28.7258      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8550      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2638      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4626      2.00000
     35     -12.4452      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1521      2.00000
     39     -12.1487      2.00000
     40     -12.1456      2.00000
     41     -11.9675      2.00000
     42     -11.9394      2.00000
     43     -11.9339      2.00000
     44     -11.8221      2.00000
     45     -11.8196      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7593      2.00000
     49     -11.7448      2.00000
     50     -11.7103      2.00000
     51     -11.6777      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5889      2.00000
     55     -11.5788      2.00000
     56     -11.3569      2.00000
     57     -11.3537      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2415      2.00000
     61     -11.0914      2.00000
     62     -11.0717      2.00000
     63     -11.0368      2.00000
     64     -11.0364      2.00000
     65     -10.9295      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9671      2.00000
     70      -8.2205      2.00000
     71      -8.0976      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2173      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0192      2.00000
     79      -6.1560      2.00000
     80      -6.1457      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8174      0.00000
     84      -2.8114      0.00000
     85      -2.5883      0.00000
     86      -2.2445      0.00000
     87      -2.2093      0.00000
     88      -2.2073      0.00000
     89      -2.0759      0.00000
     90      -1.9621      0.00000
     91      -1.9576      0.00000
     92      -1.8712      0.00000
     93      -1.8602      0.00000
     94      -1.7967      0.00000
     95      -1.7364      0.00000
     96      -1.7290      0.00000
     97      -1.6575      0.00000
     98      -1.6547      0.00000
     99      -1.5716      0.00000
    100      -1.4663      0.00000
    101      -1.3166      0.00000
    102      -1.1902      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.552   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.533   0.000   5.145
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8609: real time    0.8630
    FORLOC:  cpu time    0.1451: real time    0.1455
    FORNL :  cpu time    3.5757: real time    3.5844
    STRESS:  cpu time   11.1789: real time   11.2061
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3172: real time    0.3180
    MIXING:  cpu time    0.0211: real time    0.0211
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.22085  7905.96917  6710.31249    48.01744   -19.47523   404.86262
  Hartree 11250.38752 11643.28763 10144.34433    73.18169   -57.65760   725.33636
  E(xc)    -741.38015  -743.56277  -741.59018    -0.17261     0.22509    -2.04107
  Local  -21224.02326-21723.88584-18970.25537  -126.34881    83.85449 -1191.06023
  n-local  -353.29798  -347.00219  -352.76155     0.53109    -0.60351     6.06756
  augment   305.53867   311.35490   306.13341     0.45430    -0.61096     5.34797
  Kinetic  2880.90612  2936.25183  2886.17669     4.34973    -5.73230    51.55511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80954    -0.74857    -0.80149     0.01283    -0.00003     0.06832
  in kB      -0.15064    -0.13930    -0.14914     0.00239    -0.00001     0.01271
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.124E-02 -.147E-02 -.184E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   -.128E-02 0.106E-02 -.200E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.558E-01 -.178E+01   0.242E-02 -.217E-03 -.119E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.135E-04 -.121E-03 -.276E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.363E-03 -.316E-03 -.542E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.348E-04 -.202E-03 -.223E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.797E-05 0.224E-05 -.777E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.255E-04 0.533E-04 -.327E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.349E-03 0.170E-03 -.549E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.224E-04 -.452E-04 -.101E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.272E-04 0.189E-03 -.269E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.100E-02 -.116E-03 -.943E-03
   0.161E+02 -.269E+02 -.251E+03   -.495E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.295E-03 0.190E-03 0.115E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.103E-02 0.103E-02 0.218E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.924E-03 -.110E-02 0.376E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.230E-04 -.711E-05 -.721E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.306E-03 -.329E-03 -.752E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.191E-04 -.371E-04 -.212E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.130E-03 0.780E-04 0.593E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.976E-06 -.329E-04 -.890E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.267E-03 0.126E-03 -.794E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.104E-03 -.943E-04 0.633E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.326E-04 0.555E-04 -.247E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.209E-03 -.513E-04 -.317E-03
   0.260E+03 -.759E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.163E-02 0.573E-03 0.130E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.594E-03 0.394E-03 -.165E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.548E-03 -.504E-03 -.821E-04
 -----------------------------------------------------------------------------------------------
   0.220E+00 -.143E+01 0.287E+00   0.000E+00 0.114E-12 -.398E-12   -.221E+00 0.143E+01 -.277E+00   0.120E-02 -.717E-03 -.893E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001606     -0.001807     -0.011660
      9.43321     11.41925      9.27415         0.002229     -0.005072     -0.009762
     11.17089     10.08594     11.20853        -0.000192     -0.000822     -0.004706
     10.78527      8.42036      8.15802        -0.003339     -0.004772      0.000384
      8.01872      8.65475     10.88428        -0.001380     -0.005003     -0.002798
      9.86849      6.77369     10.15149        -0.004330      0.001895      0.001471
      8.07026      8.11469      8.19945         0.000202     -0.001548      0.003479
     10.86514     11.27777      7.96453         0.000688      0.003997      0.002970
      8.00020     11.50185     10.58801         0.001900      0.003307     -0.000207
      8.16183     11.64147      7.87079         0.002899     -0.002392      0.004690
      9.95015     13.20856      9.68152        -0.006453     -0.000222     -0.004400
     12.55294      9.92499      9.84746        -0.000417     -0.000185      0.004860
      9.73974     10.27033     12.51300        -0.016315      0.006383      0.035498
     12.06613     11.59334     11.95741        -0.000065     -0.001794      0.000141
     11.92096      8.63025     12.18368         0.001846      0.000942      0.003404
     11.54747      8.22380      7.30798         0.000901     -0.001587     -0.000683
      7.14898      8.59676     11.64736        -0.001049     -0.006870      0.002498
     10.13536      5.70649     10.51851        -0.000330     -0.003391     -0.006048
      7.27000      7.83882      7.40687        -0.006487      0.002305     -0.004470
     11.65402     11.33235      7.11781         0.001663      0.003806      0.000249
      7.09587     11.68680     11.28807         0.000994      0.002226      0.003147
      7.39607     11.81042      7.01634         0.001475      0.004901      0.000603
     10.24505     14.30657      9.91004        -0.002557      0.002930     -0.002803
     13.48117      9.83841      9.15970         0.002870     -0.002413      0.003117
      9.00598     10.38922     13.40219         0.022838      0.000055     -0.025020
     12.63335     12.48466     12.43570        -0.001330      0.001995      0.000116
     12.38988      7.76207     12.79289         0.005343      0.003135      0.005929
 -----------------------------------------------------------------------------------
    total drift:                                0.000100      0.000250      0.000596


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548946 eV

  energy  without entropy=     -215.53548946  energy(sigma->0) =     -215.53548946
 
 d Force =-0.2548182E-05[-0.125E-04, 0.739E-05]  d Energy =-0.3166453E-05 0.618E-06
 d Force = 0.3792783E+00[ 0.379E+00, 0.379E+00]  d Ewald  = 0.3792783E+00-0.125E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2419: real time    1.2449


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  75/ 81
  Displacement:        1/  2
  Total:             149/162
    WAVPRE:  cpu time    0.3154: real time    0.3699
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   42.6640: real time   42.8469


--------------------------------------- Iteration    151(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7804
    SETDIJ:  cpu time    0.4690: real time    0.4702
     EDDAV:  cpu time    3.7784: real time    3.7876
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8524: real time    0.8544
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    5.8892: real time    5.9134

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.1134491E-04  (-0.5576958E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709479 magnetization 

 Broyden mixing:
  rms(total) = 0.16899E-02    rms(broyden)= 0.16884E-02
  rms(prec ) = 0.17260E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19022468
  -Hartree energ DENC   =    -33038.60215606
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39270593
  PAW double counting   =     16385.63978872   -16389.04401131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.51041567
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547820 eV

  energy without entropy =     -215.53547820  energy(sigma->0) =     -215.53547820


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7723: real time    0.7747
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7451: real time    0.7470
  RMM-DIIS:  cpu time    3.5984: real time    3.6071
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8539: real time    0.8560
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4783: real time    6.4946

 eigenvalue-minimisations  :   194
 total energy-change (2. order) :-0.7435181E-05  (-0.1006746E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709938 magnetization 

 Broyden mixing:
  rms(total) = 0.99084E-03    rms(broyden)= 0.99054E-03
  rms(prec ) = 0.10276E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4090
  1.4090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19022468
  -Hartree energ DENC   =    -33038.63246935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39393357
  PAW double counting   =     16386.15601409   -16389.56014479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48142935
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548563 eV

  energy without entropy =     -215.53548563  energy(sigma->0) =     -215.53548563


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7733: real time    0.7752
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7435: real time    0.7453
  RMM-DIIS:  cpu time    3.4986: real time    3.5072
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8549
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.3762: real time    6.3918

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.7353265E-06  (-0.5672444E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709796 magnetization 

 Broyden mixing:
  rms(total) = 0.40998E-03    rms(broyden)= 0.40948E-03
  rms(prec ) = 0.42961E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5140
  0.9250  2.1030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19022468
  -Hartree energ DENC   =    -33038.65757051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39484498
  PAW double counting   =     16386.55409675   -16389.95890112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45656520
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548490 eV

  energy without entropy =     -215.53548490  energy(sigma->0) =     -215.53548490


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    151(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7679
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7442: real time    0.7460
  RMM-DIIS:  cpu time    3.1986: real time    3.2064
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.1952: real time    5.2079

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.8112329E-07  (-0.9428294E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709796 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19022468
  -Hartree energ DENC   =    -33038.66949576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39514662
  PAW double counting   =     16386.79677077   -16390.20191174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44460490
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548482 eV

  energy without entropy =     -215.53548482  energy(sigma->0) =     -215.53548482


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2786       2 -85.2715       3 -85.2751       4 -62.1596       5 -62.1579
       6 -62.2168       7 -62.2188       8 -62.1559       9 -62.1528      10 -62.2115
      11 -62.2143      12 -62.1570      13 -62.1573      14 -62.2089      15 -62.2172
      16 -82.9719      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9671      22 -82.9301      23 -82.9321      24 -82.9729      25 -82.9698
      26 -82.9286      27 -82.9342
 
 
 
 E-fermi :  -6.0220     XC(G=0):  -0.5936     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4708      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0600      2.00000
      9     -48.0506      2.00000
     10     -28.8832      2.00000
     11     -28.8780      2.00000
     12     -28.7737      2.00000
     13     -28.7696      2.00000
     14     -28.7662      2.00000
     15     -28.7615      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7358      2.00000
     19     -28.7299      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3666      2.00000
     23     -14.8576      2.00000
     24     -14.8544      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1848      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4632      2.00000
     35     -12.4462      2.00000
     36     -12.2828      2.00000
     37     -12.2808      2.00000
     38     -12.1525      2.00000
     39     -12.1497      2.00000
     40     -12.1467      2.00000
     41     -11.9672      2.00000
     42     -11.9398      2.00000
     43     -11.9342      2.00000
     44     -11.8222      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7670      2.00000
     48     -11.7590      2.00000
     49     -11.7446      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6760      2.00000
     53     -11.6501      2.00000
     54     -11.5894      2.00000
     55     -11.5788      2.00000
     56     -11.3570      2.00000
     57     -11.3541      2.00000
     58     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2415      2.00000
     61     -11.0921      2.00000
     62     -11.0725      2.00000
     63     -11.0382      2.00000
     64     -11.0366      2.00000
     65     -10.9314      2.00000
     66     -10.9260      2.00000
     67     -10.6710      2.00000
     68      -9.9769      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0217      2.00000
     78      -7.0187      2.00000
     79      -6.1555      2.00000
     80      -6.1451      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8164      0.00000
     84      -2.8105      0.00000
     85      -2.5875      0.00000
     86      -2.2442      0.00000
     87      -2.2084      0.00000
     88      -2.2062      0.00000
     89      -2.0748      0.00000
     90      -1.9618      0.00000
     91      -1.9572      0.00000
     92      -1.8708      0.00000
     93      -1.8597      0.00000
     94      -1.7959      0.00000
     95      -1.7358      0.00000
     96      -1.7285      0.00000
     97      -1.6568      0.00000
     98      -1.6538      0.00000
     99      -1.5713      0.00000
    100      -1.4659      0.00000
    101      -1.3161      0.00000
    102      -1.1897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.525
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8483: real time    0.8504
    FORLOC:  cpu time    0.1440: real time    0.1444
    FORNL :  cpu time    3.5757: real time    3.5845
    STRESS:  cpu time   11.1658: real time   11.1930
    FORCOR:  cpu time    0.9024: real time    0.9046
    FORHAR:  cpu time    0.3166: real time    0.3173
    MIXING:  cpu time    0.0211: real time    0.0212
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.80553  7906.21429  6710.15919    47.96408   -19.45436   404.74413
  Hartree 11250.85229 11643.64317 10144.17048    73.16574   -57.66911   725.38067
  E(xc)    -741.38591  -743.56915  -741.59698    -0.17272     0.22512    -2.04127
  Local  -21225.03930-21724.50434-18969.90564  -126.28840    83.85336 -1191.03761
  n-local  -353.31128  -347.00795  -352.77180     0.53243    -0.60479     6.07543
  augment   305.53696   311.35402   306.13152     0.45459    -0.61113     5.35003
  Kinetic  2880.92882  2936.27920  2886.22933     4.35074    -5.73115    51.55001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77418    -0.75207    -0.74520     0.00647     0.00795     0.02140
  in kB      -0.14406    -0.13995    -0.13867     0.00120     0.00148     0.00398
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.492E-03 0.143E-02 0.336E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   -.515E-03 -.139E-02 0.485E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.397E-02 0.198E-03 0.244E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.777E-03 0.110E-03 0.598E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.740E-03 0.361E-03 0.137E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.332E-03 0.904E-03 -.874E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.673E-03 0.358E-03 0.790E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.674E-03 -.212E-04 0.471E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.708E-03 -.334E-03 0.300E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.509E-03 -.196E-03 0.695E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.306E-03 -.674E-03 0.820E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.408E-03 -.791E-04 -.500E-03
   0.158E+02 -.268E+02 -.251E+03   -.462E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.171E-02 0.223E-03 0.169E-02
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.893E-04 0.797E-03 0.104E-02
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.170E-03 -.638E-03 0.112E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.258E-03 -.188E-04 0.810E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.482E-03 0.508E-03 0.103E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.160E-03 0.157E-03 0.211E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.148E-03 0.935E-04 0.253E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.227E-03 0.509E-04 0.565E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.412E-03 -.285E-03 0.111E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.107E-03 -.275E-04 0.222E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.167E-03 -.826E-04 0.251E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.449E-03 -.507E-04 -.237E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.386E+02 -.623E+01 -.467E+02   0.216E-02 -.302E-03 -.166E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.406E-03 0.135E-03 0.721E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.416E-03 0.191E-04 0.724E-03
 -----------------------------------------------------------------------------------------------
   0.172E+00 -.142E+01 0.290E+00   -.568E-13 0.568E-13 -.568E-12   -.168E+00 0.142E+01 -.303E+00   -.387E-02 0.125E-02 0.124E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001939     -0.002237     -0.011374
      9.43321     11.41925      9.27415         0.001950     -0.004616     -0.009542
     11.17089     10.08594     11.20853         0.003638     -0.001364     -0.006864
     10.78527      8.42036      8.15802        -0.003523     -0.004536      0.000801
      8.01872      8.65475     10.88428        -0.000811     -0.005019     -0.003536
      9.86849      6.77369     10.15149        -0.004351      0.002447      0.001372
      8.07026      8.11469      8.19945         0.000376     -0.001487      0.003594
     10.86514     11.27777      7.96453         0.000482      0.003859      0.003402
      8.00020     11.50185     10.58801         0.002445      0.003212     -0.000959
      8.16183     11.64147      7.87079         0.003017     -0.002421      0.004793
      9.95015     13.20856      9.68152        -0.006459     -0.000794     -0.004401
     12.55294      9.92499      9.84746        -0.000846     -0.000129      0.005205
      9.73974     10.27033     12.51300         0.028885     -0.001012     -0.022994
     12.06613     11.59334     11.95741        -0.000798     -0.002444     -0.000103
     11.92096      8.63025     12.18368         0.001234      0.001633      0.003080
     11.54747      8.22380      7.30798         0.001087     -0.001661     -0.000901
      7.14898      8.59676     11.64736        -0.001351     -0.006867      0.002842
     10.13536      5.70649     10.51851        -0.000290     -0.003660     -0.005915
      7.27000      7.83882      7.40687        -0.006677      0.002262     -0.004571
     11.65402     11.33235      7.11781         0.001840      0.003854      0.000051
      7.09587     11.68680     11.28807         0.000686      0.002303      0.003420
      7.39607     11.81042      7.01634         0.001307      0.004938      0.000488
     10.24505     14.30657      9.91004        -0.002516      0.003238     -0.002721
     13.48117      9.83841      9.15970         0.002956     -0.002399      0.003114
      9.00598     10.38922     13.40119        -0.025058      0.007769      0.035211
     12.63335     12.48466     12.43570        -0.000949      0.002433      0.000312
     12.38988      7.76207     12.79289         0.005662      0.002698      0.006197
 -----------------------------------------------------------------------------------
    total drift:                                0.000482     -0.000052     -0.000639


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548482 eV

  energy  without entropy=     -215.53548482  energy(sigma->0) =     -215.53548482
 
 d Force =-0.5095253E-05[-0.352E-04, 0.250E-04]  d Energy =-0.4645401E-05-0.450E-06
 d Force =-0.6765072E+00[-0.677E+00,-0.676E+00]  d Ewald  =-0.6765072E+00 0.351E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2358: real time    1.2388


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  75/ 81
  Displacement:        2/  2
  Total:             150/162
    WAVPRE:  cpu time    0.2916: real time    1.4082
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2700: real time    0.2706
     LOOP+:  cpu time   43.2164: real time   44.4578


--------------------------------------- Iteration    152(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7711
    SETDIJ:  cpu time    0.4689: real time    0.4700
     EDDAV:  cpu time    3.8667: real time    3.8761
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8521
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9746: real time    5.9895

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.2473869E-05  (-0.2744773E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706416 magnetization 

 Broyden mixing:
  rms(total) = 0.10853E-02    rms(broyden)= 0.10843E-02
  rms(prec ) = 0.11111E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.20187658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39227352
  PAW double counting   =     16386.84880618   -16390.25413712
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37597094
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548737 eV

  energy without entropy =     -215.53548737  energy(sigma->0) =     -215.53548737


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7690: real time    0.7712
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7404: real time    0.7422
  RMM-DIIS:  cpu time    3.5267: real time    3.5352
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3965: real time    6.4124

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.3691428E-05  (-0.5517662E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706695 magnetization 

 Broyden mixing:
  rms(total) = 0.65978E-03    rms(broyden)= 0.65939E-03
  rms(prec ) = 0.68546E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1312
  1.1312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.17364765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39119238
  PAW double counting   =     16386.42807558   -16389.83364026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40288867
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549106 eV

  energy without entropy =     -215.53549106  energy(sigma->0) =     -215.53549106


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7702: real time    0.7720
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7419: real time    0.7437
  RMM-DIIS:  cpu time    3.4754: real time    3.4839
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8549
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3480: real time    6.3636

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.3767382E-06  (-0.2274275E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706099 magnetization 

 Broyden mixing:
  rms(total) = 0.37724E-03    rms(broyden)= 0.37674E-03
  rms(prec ) = 0.39685E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2909
  0.8523  1.7294

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.15969593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39064971
  PAW double counting   =     16386.18449964   -16389.58949801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41686366
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549069 eV

  energy without entropy =     -215.53549069  energy(sigma->0) =     -215.53549069


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7735: real time    0.7754
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    3.1975: real time    3.2053
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8528: real time    0.8549
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.0728: real time    6.0876

 eigenvalue-minimisations  :   179
 total energy-change (2. order) :-0.1284170E-06  (-0.8669243E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706944 magnetization 

 Broyden mixing:
  rms(total) = 0.24280E-03    rms(broyden)= 0.24204E-03
  rms(prec ) = 0.26705E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2387
  2.2204  0.9919  0.5038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.14460720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39029873
  PAW double counting   =     16385.98026539   -16389.38526627
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43159903
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549082 eV

  energy without entropy =     -215.53549082  energy(sigma->0) =     -215.53549082


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    152(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7718: real time    0.7737
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7390: real time    0.7408
  RMM-DIIS:  cpu time    2.4701: real time    2.4761
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4682: real time    4.4791

 eigenvalue-minimisations  :   129
 total energy-change (2. order) :-0.2390152E-08  (-0.1824972E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706944 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.14221150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39019989
  PAW double counting   =     16385.88949393   -16389.29420194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43418876
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549082 eV

  energy without entropy =     -215.53549082  energy(sigma->0) =     -215.53549082


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2719       3 -85.2756       4 -62.1599       5 -62.1580
       6 -62.2171       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1582      14 -62.2091      15 -62.2177
      16 -82.9722      17 -82.9710      18 -82.9356      19 -82.9367      20 -82.9664
      21 -82.9672      22 -82.9303      23 -82.9322      24 -82.9731      25 -82.9675
      26 -82.9270      27 -82.9347
 
 
 
 E-fermi :  -6.0227     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3145      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7645      2.00000
     15     -28.7614      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7350      2.00000
     19     -28.7301      2.00000
     20     -28.7281      2.00000
     21     -28.7226      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8549      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8696      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8219      2.00000
     45     -11.8196      2.00000
     46     -11.7692      2.00000
     47     -11.7668      2.00000
     48     -11.7590      2.00000
     49     -11.7444      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6758      2.00000
     53     -11.6498      2.00000
     54     -11.5892      2.00000
     55     -11.5784      2.00000
     56     -11.3567      2.00000
     57     -11.3536      2.00000
     58     -11.3348      2.00000
     59     -11.3181      2.00000
     60     -11.2411      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0373      2.00000
     64     -11.0366      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0190      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4006      0.00000
     83      -2.8171      0.00000
     84      -2.8112      0.00000
     85      -2.5881      0.00000
     86      -2.2447      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9622      0.00000
     91      -1.9578      0.00000
     92      -1.8712      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7364      0.00000
     96      -1.7291      0.00000
     97      -1.6573      0.00000
     98      -1.6544      0.00000
     99      -1.5718      0.00000
    100      -1.4664      0.00000
    101      -1.3164      0.00000
    102      -1.1903      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.258
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.519
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.141
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8510: real time    0.8531
    FORLOC:  cpu time    0.1440: real time    0.1444
    FORNL :  cpu time    3.5760: real time    3.5847
    STRESS:  cpu time   11.1640: real time   11.1912
    FORCOR:  cpu time    0.9038: real time    0.9060
    FORHAR:  cpu time    0.3168: real time    0.3176
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.69860  7905.84857  6710.09866    48.04886   -19.56866   404.83356
  Hartree 11250.72415 11643.29577 10144.12167    73.23560   -57.70300   725.39280
  E(xc)    -741.38059  -743.56416  -741.59157    -0.17251     0.22493    -2.04109
  Local  -21224.81320-21723.80307-18969.81044  -126.44418    83.98373 -1191.11609
  n-local  -353.30345  -346.99916  -352.76369     0.53254    -0.60194     6.07174
  augment   305.53750   311.35501   306.13257     0.45448    -0.61065     5.34898
  Kinetic  2880.89976  2936.26016  2886.19497     4.34316    -5.73071    51.54906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79855    -0.76820    -0.77913    -0.00205    -0.00630     0.03896
  in kB      -0.14860    -0.14295    -0.14498    -0.00038    -0.00117     0.00725
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.392E-03 -.581E-03 -.573E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.429E-03 0.256E-03 -.737E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.554E-01 -.178E+01   0.279E-03 -.528E-03 -.102E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.475E-04 -.515E-04 -.144E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.184E-03 -.136E-03 -.164E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.146E-05 -.163E-03 -.561E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.752E-04 -.493E-04 -.112E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.711E-05 -.377E-04 -.162E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.208E-03 0.379E-04 -.242E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.421E-04 -.351E-05 -.895E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   -.130E-03 0.398E-04 -.213E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.102E-03 -.164E-03 -.306E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.846E-04 -.208E-03 -.214E-03
   -.164E+03 -.132E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.970E-04 -.360E-03 -.399E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.649E-04 -.291E-03 -.169E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.266E-04 0.115E-04 -.622E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.806E-04 -.131E-03 -.312E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.177E-04 0.364E-04 -.937E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.650E-04 0.288E-04 0.273E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.629E-04 -.981E-04 -.687E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.122E-03 -.837E-05 -.359E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.532E-04 -.473E-04 0.243E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.228E-03 -.326E-04 -.299E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.177E-03 -.181E-03 -.187E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.114E-02 -.593E-04 0.163E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.127E-02 0.407E-03 -.668E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.298E-04 -.319E-03 -.160E-03
 -----------------------------------------------------------------------------------------------
   0.204E+00 -.144E+01 0.282E+00   0.568E-12 0.227E-12 -.227E-12   -.203E+00 0.144E+01 -.278E+00   -.122E-02 -.263E-02 -.447E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001698     -0.001921     -0.011566
      9.43321     11.41925      9.27415         0.002058     -0.005103     -0.009661
     11.17089     10.08594     11.20853         0.001706      0.000371     -0.004893
     10.78527      8.42036      8.15802        -0.003333     -0.004698      0.000433
      8.01872      8.65475     10.88428        -0.001147     -0.005026     -0.003148
      9.86849      6.77369     10.15149        -0.004316      0.001952      0.001449
      8.07026      8.11469      8.19945         0.000165     -0.001571      0.003446
     10.86514     11.27777      7.96453         0.000684      0.003979      0.003012
      8.00020     11.50185     10.58801         0.002111      0.003305     -0.000587
      8.16183     11.64147      7.87079         0.002909     -0.002323      0.004650
      9.95015     13.20856      9.68152        -0.006381     -0.000225     -0.004361
     12.55294      9.92499      9.84746        -0.000469     -0.000183      0.004967
      9.73974     10.27033     12.51300         0.006043      0.002517      0.006414
     12.06613     11.59334     11.95741         0.012372      0.015315      0.009303
     11.92096      8.63025     12.18368         0.001611      0.001145      0.003180
     11.54747      8.22380      7.30798         0.000925     -0.001601     -0.000707
      7.14898      8.59676     11.64736        -0.001200     -0.006855      0.002699
     10.13536      5.70649     10.51851        -0.000325     -0.003424     -0.006015
      7.27000      7.83882      7.40687        -0.006504      0.002315     -0.004471
     11.65402     11.33235      7.11781         0.001668      0.003818      0.000251
      7.09587     11.68680     11.28807         0.000855      0.002248      0.003309
      7.39607     11.81042      7.01634         0.001448      0.004882      0.000606
     10.24505     14.30657      9.91004        -0.002571      0.002934     -0.002802
     13.48117      9.83841      9.15970         0.002787     -0.002377      0.003200
      9.00598     10.38922     13.40169        -0.000992      0.003933      0.005076
     12.63385     12.48466     12.43570        -0.013862     -0.016452     -0.009804
     12.38988      7.76207     12.79289         0.005454      0.003045      0.006018
 -----------------------------------------------------------------------------------
    total drift:                                0.000222      0.000126      0.000332


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549082 eV

  energy  without entropy=     -215.53549082  energy(sigma->0) =     -215.53549082
 
 d Force = 0.6368920E-05[-0.439E-05, 0.171E-04]  d Energy = 0.6000490E-05 0.368E-06
 d Force = 0.5331926E+00[ 0.533E+00, 0.533E+00]  d Ewald  = 0.5331926E+00-0.604E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2415: real time    1.2445


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  76/ 81
  Displacement:        1/  2
  Total:             151/162
    WAVPRE:  cpu time    0.3369: real time    0.3396
    FEWALD:  cpu time    0.0012: real time    0.0012
    ORTHCH:  cpu time    0.2703: real time    0.2710
     LOOP+:  cpu time   48.5923: real time   48.7142


--------------------------------------- Iteration    153(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7724: real time    0.7754
    SETDIJ:  cpu time    0.4692: real time    0.4703
     EDDAV:  cpu time    3.7867: real time    3.7975
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8529
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    5.8992: real time    5.9167

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.3454876E-05  (-0.5445476E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709374 magnetization 

 Broyden mixing:
  rms(total) = 0.13025E-02    rms(broyden)= 0.13007E-02
  rms(prec ) = 0.13337E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.48187575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39244762
  PAW double counting   =     16385.86193323   -16389.26651867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48668279
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548736 eV

  energy without entropy =     -215.53548736  energy(sigma->0) =     -215.53548736


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7741: real time    0.7767
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7427: real time    0.7450
  RMM-DIIS:  cpu time    3.5664: real time    3.5762
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8541
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4426: real time    6.4610

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.5049253E-05  (-0.6998756E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709081 magnetization 

 Broyden mixing:
  rms(total) = 0.80487E-03    rms(broyden)= 0.80453E-03
  rms(prec ) = 0.83232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4250
  1.4250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.50234629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39315201
  PAW double counting   =     16386.17108722   -16389.57551589
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46707843
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549241 eV

  energy without entropy =     -215.53549241  energy(sigma->0) =     -215.53549241


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7750: real time    0.7769
    SETDIJ:  cpu time    0.4686: real time    0.4701
    EDDIAG:  cpu time    0.7428: real time    0.7450
  RMM-DIIS:  cpu time    3.3267: real time    3.3360
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8552
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.2056: real time    6.2230

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.2239249E-06  (-0.3285255E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709663 magnetization 

 Broyden mixing:
  rms(total) = 0.35055E-03    rms(broyden)= 0.34999E-03
  rms(prec ) = 0.36980E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4479
  0.8931  2.0028

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.51841931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39385358
  PAW double counting   =     16386.42901325   -16389.83398738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45116130
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549219 eV

  energy without entropy =     -215.53549219  energy(sigma->0) =     -215.53549219


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7686: real time    0.7708
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7448: real time    0.7473
  RMM-DIIS:  cpu time    2.9951: real time    3.0035
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8544
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.8695: real time    5.8864

 eigenvalue-minimisations  :   163
 total energy-change (2. order) :-0.1821172E-06  (-0.7308608E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708443 magnetization 

 Broyden mixing:
  rms(total) = 0.20698E-03    rms(broyden)= 0.20608E-03
  rms(prec ) = 0.22820E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2524
  2.2288  0.9604  0.5680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.53243468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39406131
  PAW double counting   =     16386.58571801   -16389.99036132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43768467
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549237 eV

  energy without entropy =     -215.53549237  energy(sigma->0) =     -215.53549237


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    153(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7686: real time    0.7704
    SETDIJ:  cpu time    0.4684: real time    0.4699
    EDDIAG:  cpu time    0.7421: real time    0.7443
  RMM-DIIS:  cpu time    2.4294: real time    2.4361
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4271: real time    4.4394

 eigenvalue-minimisations  :   126
 total energy-change (2. order) : 0.8346979E-07  (-0.1448629E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708443 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.53101518
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39406347
  PAW double counting   =     16386.62165189   -16390.02660226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43879918
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549228 eV

  energy without entropy =     -215.53549228  energy(sigma->0) =     -215.53549228


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2751       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2144      12 -62.1570      13 -62.1574      14 -62.2091      15 -62.2173
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9670      22 -82.9301      23 -82.9322      24 -82.9729      25 -82.9670
      26 -82.9305      27 -82.9343
 
 
 
 E-fermi :  -6.0220     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4708      2.00000
      4     -48.3141      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0507      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7373      2.00000
     19     -28.7299      2.00000
     20     -28.7282      2.00000
     21     -28.7278      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8225      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7449      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6762      2.00000
     53     -11.6504      2.00000
     54     -11.5891      2.00000
     55     -11.5793      2.00000
     56     -11.3572      2.00000
     57     -11.3541      2.00000
     58     -11.3362      2.00000
     59     -11.3180      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0377      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2168      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4000      0.00000
     83      -2.8168      0.00000
     84      -2.8107      0.00000
     85      -2.5878      0.00000
     86      -2.2441      0.00000
     87      -2.2087      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9617      0.00000
     91      -1.9569      0.00000
     92      -1.8707      0.00000
     93      -1.8598      0.00000
     94      -1.7961      0.00000
     95      -1.7358      0.00000
     96      -1.7284      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5711      0.00000
    100      -1.4658      0.00000
    101      -1.3162      0.00000
    102      -1.1896      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.965   1.556   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8480: real time    0.8505
    FORLOC:  cpu time    0.1453: real time    0.1457
    FORNL :  cpu time    3.5746: real time    3.5848
    STRESS:  cpu time   11.1634: real time   11.1944
    FORCOR:  cpu time    0.9019: real time    0.9045
    FORHAR:  cpu time    0.3169: real time    0.3180
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.32757  7906.33489  6710.37316    47.93254   -19.36091   404.77310
  Hartree 11250.51106 11643.63195 10144.39762    73.11002   -57.62408   725.31763
  E(xc)    -741.38538  -743.56768  -741.59551    -0.17282     0.22528    -2.04125
  Local  -21224.24490-21724.58427-18970.35624  -126.19092    83.72443 -1190.97436
  n-local  -353.30596  -347.01114  -352.76982     0.53101    -0.60640     6.07136
  augment   305.53799   311.35375   306.13217     0.45443    -0.61141     5.34902
  Kinetic  2880.93595  2936.27140  2886.21116     4.35739    -5.73253    51.55641
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78498    -0.73241    -0.76878     0.02164     0.01438     0.05191
  in kB      -0.14607    -0.13629    -0.14306     0.00403     0.00268     0.00966
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.466E-05 0.179E-03 -.117E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.989E-04 0.960E-04 0.204E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.565E-01 -.178E+01   0.108E-02 0.834E-03 0.738E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.101E-03 0.391E-04 0.117E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.113E-03 0.422E-05 -.150E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.167E-04 0.150E-03 -.535E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.122E-03 0.871E-04 0.110E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.108E-04 0.910E-04 0.133E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.139E-03 0.686E-04 -.500E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.853E-04 -.391E-04 0.909E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.212E-03 0.115E-04 0.174E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.341E-03 0.246E-03 0.728E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.142E-03 0.282E-03 0.240E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.811E+01 0.125E+02 0.686E+01   0.445E-03 0.108E-02 0.645E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.387E-03 0.371E-04 0.336E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.300E-04 -.859E-05 -.213E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.703E-04 -.329E-04 -.242E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.335E-04 -.766E-04 0.156E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.414E-04 -.481E-05 -.412E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.122E-03 0.146E-03 0.782E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.230E-04 0.135E-03 0.163E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.931E-05 0.927E-05 -.116E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.410E-03 0.820E-04 0.339E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.266E-03 0.313E-03 0.241E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.294E-03 0.275E-03 0.819E-04
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   -.169E-02 -.702E-03 -.479E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.297E-03 0.250E-03 0.199E-03
 -----------------------------------------------------------------------------------------------
   0.185E+00 -.140E+01 0.299E+00   0.227E-12 -.568E-13 -.171E-12   -.188E+00 0.140E+01 -.302E+00   0.272E-02 0.355E-02 0.313E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001878     -0.002091     -0.011522
      9.43321     11.41925      9.27415         0.002098     -0.004615     -0.009690
     11.17089     10.08594     11.20853         0.001476     -0.002691     -0.006375
     10.78527      8.42036      8.15802        -0.003479     -0.004611      0.000712
      8.01872      8.65475     10.88428        -0.000947     -0.004984     -0.003236
      9.86849      6.77369     10.15149        -0.004307      0.002315      0.001430
      8.07026      8.11469      8.19945         0.000346     -0.001449      0.003531
     10.86514     11.27777      7.96453         0.000552      0.003894      0.003309
      8.00020     11.50185     10.58801         0.002329      0.003208     -0.000631
      8.16183     11.64147      7.87079         0.002958     -0.002495      0.004742
      9.95015     13.20856      9.68152        -0.006484     -0.000690     -0.004423
     12.55294      9.92499      9.84746        -0.000723     -0.000132      0.005069
      9.73974     10.27033     12.51300         0.006719      0.002782      0.005954
     12.06613     11.59334     11.95741        -0.013149     -0.019616     -0.009297
     11.92096      8.63025     12.18368         0.001509      0.001606      0.003216
     11.54747      8.22380      7.30798         0.001040     -0.001632     -0.000847
      7.14898      8.59676     11.64736        -0.001251     -0.006858      0.002738
     10.13536      5.70649     10.51851        -0.000300     -0.003587     -0.005973
      7.27000      7.83882      7.40687        -0.006624      0.002261     -0.004556
     11.65402     11.33235      7.11781         0.001794      0.003841      0.000085
      7.09587     11.68680     11.28807         0.000759      0.002286      0.003339
      7.39607     11.81042      7.01634         0.001369      0.004969      0.000506
     10.24505     14.30657      9.91004        -0.002522      0.003172     -0.002764
     13.48117      9.83841      9.15970         0.003006     -0.002423      0.003014
      9.00598     10.38922     13.40169        -0.001351      0.003890      0.005344
     12.63285     12.48466     12.43570         0.011530      0.020895      0.010223
     12.38988      7.76207     12.79289         0.005531      0.002759      0.006101
 -----------------------------------------------------------------------------------
    total drift:                                0.000105     -0.000104      0.000080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549228 eV

  energy  without entropy=     -215.53549228  energy(sigma->0) =     -215.53549228
 
 d Force = 0.1166016E-05[-0.115E-04, 0.139E-04]  d Energy = 0.1466709E-05-0.301E-06
 d Force =-0.3897914E+00[-0.390E+00,-0.390E+00]  d Ewald  =-0.3897914E+00 0.461E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2381: real time    1.2415


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  76/ 81
  Displacement:        2/  2
  Total:             152/162
    WAVPRE:  cpu time    0.3371: real time    0.3398
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2700: real time    0.2710
     LOOP+:  cpu time   48.1672: real time   48.3067


--------------------------------------- Iteration    154(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7714: real time    0.7748
    SETDIJ:  cpu time    0.4680: real time    0.4692
     EDDAV:  cpu time    3.8720: real time    3.8814
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9813: real time    5.9974

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.6062375E-05  (-0.2787535E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705389 magnetization 

 Broyden mixing:
  rms(total) = 0.13482E-02    rms(broyden)= 0.13473E-02
  rms(prec ) = 0.13802E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.16695247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39120463
  PAW double counting   =     16386.64251255   -16390.04753468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37004330
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548631 eV

  energy without entropy =     -215.53548631  energy(sigma->0) =     -215.53548631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7725: real time    0.7752
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7443: real time    0.7461
  RMM-DIIS:  cpu time    3.5490: real time    3.5577
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8549
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4268: real time    6.4432

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.2318109E-05  (-0.4776709E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705888 magnetization 

 Broyden mixing:
  rms(total) = 0.77531E-03    rms(broyden)= 0.77500E-03
  rms(prec ) = 0.80385E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4973
  1.4973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.13765301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39015144
  PAW double counting   =     16386.21352626   -16389.61885205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39798822
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548862 eV

  energy without entropy =     -215.53548862  energy(sigma->0) =     -215.53548862


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7811: real time    0.7830
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7453: real time    0.7472
  RMM-DIIS:  cpu time    3.4055: real time    3.4138
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2928: real time    6.3082

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3104215E-06  (-0.3428516E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705004 magnetization 

 Broyden mixing:
  rms(total) = 0.38822E-03    rms(broyden)= 0.38771E-03
  rms(prec ) = 0.41934E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3103
  0.7439  1.8767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.11865238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38932636
  PAW double counting   =     16385.87501619   -16389.27963575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41686969
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548831 eV

  energy without entropy =     -215.53548831  energy(sigma->0) =     -215.53548831


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7776: real time    0.7795
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7447: real time    0.7465
  RMM-DIIS:  cpu time    2.9814: real time    2.9887
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8547
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.8642: real time    5.8785

 eigenvalue-minimisations  :   161
 total energy-change (2. order) : 0.2226116E-06  (-0.7774373E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706204 magnetization 

 Broyden mixing:
  rms(total) = 0.21156E-03    rms(broyden)= 0.21069E-03
  rms(prec ) = 0.23188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2337
  2.2041  0.9668  0.5303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.10565554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38913100
  PAW double counting   =     16385.72519098   -16389.13013467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42934682
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548809 eV

  energy without entropy =     -215.53548809  energy(sigma->0) =     -215.53548809


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    154(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7708: real time    0.7727
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7430: real time    0.7448
  RMM-DIIS:  cpu time    2.4062: real time    2.4121
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4076: real time    4.4184

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.6839764E-07  (-0.1121154E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706204 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.10450905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38911042
  PAW double counting   =     16385.65386136   -16389.05857159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43070614
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548802 eV

  energy without entropy =     -215.53548802  energy(sigma->0) =     -215.53548802


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2792       2 -85.2720       3 -85.2758       4 -62.1599       5 -62.1581
       6 -62.2171       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2118
      11 -62.2144      12 -62.1575      13 -62.1580      14 -62.2092      15 -62.2179
      16 -82.9722      17 -82.9710      18 -82.9356      19 -82.9368      20 -82.9664
      21 -82.9672      22 -82.9303      23 -82.9322      24 -82.9733      25 -82.9674
      26 -82.9261      27 -82.9349
 
 
 
 E-fermi :  -6.0230     XC(G=0):  -0.5950     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4892      2.00000
      2     -48.4738      2.00000
      3     -48.4713      2.00000
      4     -48.3146      2.00000
      5     -48.3115      2.00000
      6     -48.2557      2.00000
      7     -48.1898      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7438      2.00000
     17     -28.7395      2.00000
     18     -28.7346      2.00000
     19     -28.7302      2.00000
     20     -28.7281      2.00000
     21     -28.7207      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8550      2.00000
     25     -14.3889      2.00000
     26     -14.2679      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9672      2.00000
     42     -11.9394      2.00000
     43     -11.9340      2.00000
     44     -11.8218      2.00000
     45     -11.8195      2.00000
     46     -11.7692      2.00000
     47     -11.7668      2.00000
     48     -11.7590      2.00000
     49     -11.7442      2.00000
     50     -11.7101      2.00000
     51     -11.6778      2.00000
     52     -11.6756      2.00000
     53     -11.6497      2.00000
     54     -11.5892      2.00000
     55     -11.5782      2.00000
     56     -11.3566      2.00000
     57     -11.3535      2.00000
     58     -11.3344      2.00000
     59     -11.3181      2.00000
     60     -11.2409      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0372      2.00000
     64     -11.0366      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2173      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0193      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2448      0.00000
     87      -2.2091      0.00000
     88      -2.2069      0.00000
     89      -2.0756      0.00000
     90      -1.9623      0.00000
     91      -1.9580      0.00000
     92      -1.8719      0.00000
     93      -1.8601      0.00000
     94      -1.7967      0.00000
     95      -1.7366      0.00000
     96      -1.7293      0.00000
     97      -1.6573      0.00000
     98      -1.6545      0.00000
     99      -1.5720      0.00000
    100      -1.4664      0.00000
    101      -1.3168      0.00000
    102      -1.1907      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.519
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.141
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8505: real time    0.8526
    FORLOC:  cpu time    0.1438: real time    0.1442
    FORNL :  cpu time    3.5758: real time    3.5845
    STRESS:  cpu time   11.1677: real time   11.1949
    FORCOR:  cpu time    0.9027: real time    0.9049
    FORHAR:  cpu time    0.3169: real time    0.3177
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.33629  7906.17391  6710.09553    47.94250   -19.50304   404.69953
  Hartree 11250.45900 11643.52443 10144.11385    73.19953   -57.63739   725.32023
  E(xc)    -741.37997  -743.56249  -741.59047    -0.17276     0.22502    -2.04134
  Local  -21224.20225-21724.34848-18969.80113  -126.31436    83.85083 -1190.91986
  n-local  -353.29874  -346.99888  -352.76153     0.53467    -0.60169     6.07348
  augment   305.53802   311.35464   306.13253     0.45474    -0.61078     5.34908
  Kinetic  2880.90548  2936.23926  2886.19061     4.34629    -5.73512    51.55359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80348    -0.77891    -0.78192    -0.00939    -0.01216     0.03472
  in kB      -0.14951    -0.14494    -0.14550    -0.00175    -0.00226     0.00646
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.181E-03 -.422E-03 -.166E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.272E-03 0.170E-04 -.285E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.563E-01 -.177E+01   -.893E-03 -.812E-03 -.870E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.119E-03 -.602E-04 -.161E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.155E-03 -.323E-04 0.114E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.231E-04 -.189E-03 0.359E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.124E-03 -.797E-04 -.119E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.533E-05 -.105E-03 -.194E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.199E-03 -.786E-04 0.951E-06
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.105E-03 0.270E-04 -.114E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.251E-03 -.289E-04 -.253E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.157E-03 -.315E-03 -.258E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.299E-03 -.313E-03 -.135E-03
   -.164E+03 -.131E+03 -.157E+03   0.156E+03 0.119E+03 0.150E+03   0.811E+01 0.125E+02 0.686E+01   -.539E-03 -.870E-03 -.657E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.257E-03 -.283E-03 -.241E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.314E-04 0.114E-04 0.405E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.403E-04 0.949E-05 -.301E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.122E-04 0.831E-04 -.242E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.864E-04 0.298E-04 0.836E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.114E-03 -.179E-03 -.995E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.789E-04 -.163E-03 -.928E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.203E-04 -.313E-04 0.267E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.491E-03 -.123E-03 -.489E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.156E-03 -.373E-03 -.338E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.371E-03 -.356E-03 -.149E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.295E+02 -.465E+02 -.249E+02   0.106E-02 0.122E-02 0.175E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.194E-03 -.425E-03 -.164E-03
 -----------------------------------------------------------------------------------------------
   0.177E+00 -.143E+01 0.275E+00   0.568E-12 0.114E-12 -.284E-12   -.173E+00 0.143E+01 -.271E+00   -.354E-02 -.384E-02 -.436E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001682     -0.001846     -0.011424
      9.43321     11.41925      9.27415         0.002121     -0.005167     -0.009595
     11.17089     10.08594     11.20853         0.003213      0.000599     -0.004384
     10.78527      8.42036      8.15802        -0.003388     -0.004742      0.000449
      8.01872      8.65475     10.88428        -0.001230     -0.005087     -0.003138
      9.86849      6.77369     10.15149        -0.004315      0.001965      0.001463
      8.07026      8.11469      8.19945         0.000137     -0.001588      0.003386
     10.86514     11.27777      7.96453         0.000662      0.004022      0.003007
      8.00020     11.50185     10.58801         0.002028      0.003363     -0.000560
      8.16183     11.64147      7.87079         0.002885     -0.002336      0.004654
      9.95015     13.20856      9.68152        -0.006350     -0.000154     -0.004319
     12.55294      9.92499      9.84746        -0.000347     -0.000230      0.004549
      9.73974     10.27033     12.51300         0.005875      0.002691      0.006429
     12.06613     11.59334     11.95741         0.016939      0.026968      0.014602
     11.92096      8.63025     12.18368         0.001552      0.000528      0.003335
     11.54747      8.22380      7.30798         0.000934     -0.001610     -0.000727
      7.14898      8.59676     11.64736        -0.001150     -0.006862      0.002637
     10.13536      5.70649     10.51851        -0.000344     -0.003447     -0.006019
      7.27000      7.83882      7.40687        -0.006504      0.002311     -0.004440
     11.65402     11.33235      7.11781         0.001663      0.003801      0.000254
      7.09587     11.68680     11.28807         0.000910      0.002225      0.003237
      7.39607     11.81042      7.01634         0.001446      0.004869      0.000614
     10.24505     14.30657      9.91004        -0.002574      0.002877     -0.002788
     13.48117      9.83841      9.15970         0.002689     -0.002359      0.003345
      9.00598     10.38922     13.40169        -0.000913      0.003884      0.004966
     12.63335     12.48516     12.43570        -0.019681     -0.027966     -0.015464
     12.38988      7.76207     12.79289         0.005422      0.003290      0.005933
 -----------------------------------------------------------------------------------
    total drift:                                0.000498      0.000396      0.000158


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548802 eV

  energy  without entropy=     -215.53548802  energy(sigma->0) =     -215.53548802
 
 d Force =-0.3805166E-05[-0.238E-04, 0.162E-04]  d Energy =-0.4262227E-05 0.457E-06
 d Force = 0.4298820E+00[ 0.430E+00, 0.430E+00]  d Ewald  = 0.4298820E+00 0.152E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2389: real time    1.2419


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  77/ 81
  Displacement:        1/  2
  Total:             153/162
    WAVPRE:  cpu time    0.3381: real time    0.3409
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2702: real time    0.2708
     LOOP+:  cpu time   48.3040: real time   48.4268


--------------------------------------- Iteration    155(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7708: real time    0.7732
    SETDIJ:  cpu time    0.4693: real time    0.4704
     EDDAV:  cpu time    3.7784: real time    3.7876
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8915: real time    5.9063

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.6531955E-05  (-0.5555198E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710311 magnetization 

 Broyden mixing:
  rms(total) = 0.17114E-02    rms(broyden)= 0.17100E-02
  rms(prec ) = 0.17529E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.49415414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39259762
  PAW double counting   =     16385.62010893   -16389.02468045
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.51472232
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548156 eV

  energy without entropy =     -215.53548156  energy(sigma->0) =     -215.53548156


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7708: real time    0.7731
    SETDIJ:  cpu time    0.4692: real time    0.4704
    EDDIAG:  cpu time    0.7378: real time    0.7396
  RMM-DIIS:  cpu time    3.5403: real time    3.5489
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8539: real time    0.8559
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4112: real time    6.4272

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.5365426E-05  (-0.8505133E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709781 magnetization 

 Broyden mixing:
  rms(total) = 0.99394E-03    rms(broyden)= 0.99363E-03
  rms(prec ) = 0.10303E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4653
  1.4653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.52923730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39387816
  PAW double counting   =     16386.13448691   -16389.53869195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48129155
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548692 eV

  energy without entropy =     -215.53548692  energy(sigma->0) =     -215.53548692


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7731: real time    0.7749
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7381: real time    0.7399
  RMM-DIIS:  cpu time    3.5324: real time    3.5411
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8533: real time    0.8553
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4048: real time    6.4204

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.5272886E-06  (-0.5616615E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710719 magnetization 

 Broyden mixing:
  rms(total) = 0.49973E-03    rms(broyden)= 0.49932E-03
  rms(prec ) = 0.53792E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3182
  0.7528  1.8835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.55287501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39490516
  PAW double counting   =     16386.54908922   -16389.95405784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45791671
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548640 eV

  energy without entropy =     -215.53548640  energy(sigma->0) =     -215.53548640


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7674
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7368: real time    0.7387
  RMM-DIIS:  cpu time    3.2633: real time    3.2712
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8545: real time    0.8566
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.1289: real time    6.1438

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.8989446E-07  (-0.1357460E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709327 magnetization 

 Broyden mixing:
  rms(total) = 0.27600E-03    rms(broyden)= 0.27533E-03
  rms(prec ) = 0.30304E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2393
  2.2091  0.9837  0.5253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.56908704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39517259
  PAW double counting   =     16386.74816005   -16390.15276303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44233767
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548631 eV

  energy without entropy =     -215.53548631  energy(sigma->0) =     -215.53548631


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7678
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7385: real time    0.7404
  RMM-DIIS:  cpu time    2.5169: real time    2.5230
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8538: real time    0.8559
    MIXING:  cpu time    0.0220: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    5.3846: real time    5.3977

 eigenvalue-minimisations  :   131
 total energy-change (2. order) : 0.1491244E-06  (-0.1963923E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709726 magnetization 

 Broyden mixing:
  rms(total) = 0.10004E-03    rms(broyden)= 0.98193E-04
  rms(prec ) = 0.10743E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2600
  2.3917  1.0766  1.0766  0.4949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.57040051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39519352
  PAW double counting   =     16386.83801407   -16390.24289308
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44076895
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548616 eV

  energy without entropy =     -215.53548616  energy(sigma->0) =     -215.53548616


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    155(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7650: real time    0.7669
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7360: real time    0.7378
  RMM-DIIS:  cpu time    2.2590: real time    2.2645
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2472: real time    4.2576

 eigenvalue-minimisations  :   114
 total energy-change (2. order) : 0.9229552E-07  (-0.3750348E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709726 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.57061864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39515797
  PAW double counting   =     16386.87939274   -16390.28444325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44034369
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548607 eV

  energy without entropy =     -215.53548607  energy(sigma->0) =     -215.53548607


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2748       4 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1559       9 -62.1526      10 -62.2116
      11 -62.2143      12 -62.1569      13 -62.1574      14 -62.2094      15 -62.2171
      16 -82.9719      17 -82.9707      18 -82.9353      19 -82.9365      20 -82.9662
      21 -82.9669      22 -82.9301      23 -82.9322      24 -82.9727      25 -82.9669
      26 -82.9315      27 -82.9341
 
 
 
 E-fermi :  -6.0218     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4733      2.00000
      3     -48.4707      2.00000
      4     -48.3140      2.00000
      5     -48.3111      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0507      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7724      2.00000
     13     -28.7691      2.00000
     14     -28.7641      2.00000
     15     -28.7612      2.00000
     16     -28.7438      2.00000
     17     -28.7396      2.00000
     18     -28.7383      2.00000
     19     -28.7298      2.00000
     20     -28.7291      2.00000
     21     -28.7279      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8544      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2084      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8723      2.00000
     33     -13.8694      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1460      2.00000
     41     -11.9674      2.00000
     42     -11.9397      2.00000
     43     -11.9340      2.00000
     44     -11.8227      2.00000
     45     -11.8199      2.00000
     46     -11.7692      2.00000
     47     -11.7672      2.00000
     48     -11.7594      2.00000
     49     -11.7451      2.00000
     50     -11.7103      2.00000
     51     -11.6778      2.00000
     52     -11.6763      2.00000
     53     -11.6505      2.00000
     54     -11.5891      2.00000
     55     -11.5795      2.00000
     56     -11.3574      2.00000
     57     -11.3542      2.00000
     58     -11.3366      2.00000
     59     -11.3180      2.00000
     60     -11.2421      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0378      2.00000
     64     -11.0364      2.00000
     65     -10.9303      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9808      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2167      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0185      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5876      0.00000
     86      -2.2439      0.00000
     87      -2.2086      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9616      0.00000
     91      -1.9567      0.00000
     92      -1.8701      0.00000
     93      -1.8597      0.00000
     94      -1.7960      0.00000
     95      -1.7356      0.00000
     96      -1.7281      0.00000
     97      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5709      0.00000
    100      -1.4658      0.00000
    101      -1.3158      0.00000
    102      -1.1894      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.965   1.556   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.531   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8523: real time    0.8544
    FORLOC:  cpu time    0.1442: real time    0.1446
    FORNL :  cpu time    3.5735: real time    3.5822
    STRESS:  cpu time   11.1668: real time   11.1939
    FORCOR:  cpu time    0.9026: real time    0.9048
    FORHAR:  cpu time    0.3171: real time    0.3178
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.69002  7906.00942  6710.37634    48.03903   -19.42655   404.90728
  Hartree 11250.77658 11643.40804 10144.40249    73.14916   -57.68778   725.39467
  E(xc)    -741.38599  -743.56934  -741.59660    -0.17258     0.22518    -2.04100
  Local  -21224.85569-21724.04368-18970.36179  -126.32422    83.85527 -1191.17567
  n-local  -353.31071  -347.01147  -352.77196     0.52884    -0.60662     6.06956
  augment   305.53776   311.35439   306.13252     0.45410    -0.61134     5.34892
  Kinetic  2880.92962  2936.29168  2886.21519     4.35394    -5.72838    51.55162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77971    -0.72227    -0.76511     0.02827     0.01978     0.05538
  in kB      -0.14509    -0.13440    -0.14237     0.00526     0.00368     0.01031
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.129E-03 -.455E-03 -.843E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.912E-04 0.769E-03 0.276E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.558E-01 -.178E+01   0.548E-03 -.169E-03 0.619E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.179E-03 -.281E-04 -.154E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.159E-03 0.326E-05 0.181E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.551E-04 -.244E-03 0.780E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.172E-03 -.901E-04 -.166E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.193E-03 0.113E-03 -.437E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.483E-04 0.128E-03 0.172E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.785E-04 0.564E-04 -.920E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.226E-03 0.289E-03 0.211E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   0.266E-03 0.176E-03 0.837E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.842E-04 0.197E-03 0.259E-03
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.823E-03 0.958E-03 0.723E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.214E-03 0.149E-03 0.210E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.791E-04 -.249E-04 -.786E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.807E-04 -.778E-05 0.834E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.315E-05 -.132E-03 0.154E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.792E-04 -.644E-04 -.734E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.143E-03 0.144E-03 0.298E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.192E-04 0.141E-03 0.124E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.603E-04 0.492E-04 -.711E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.405E-03 0.175E-03 0.402E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.124E-03 0.279E-03 0.237E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.260E-03 0.267E-03 0.112E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   0.363E-03 -.473E-03 0.330E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.149E-03 0.303E-03 0.121E-03
 -----------------------------------------------------------------------------------------------
   0.214E+00 -.141E+01 0.306E+00   0.000E+00 0.227E-12 -.341E-12   -.217E+00 0.141E+01 -.309E+00   0.342E-02 0.251E-02 0.326E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001877     -0.002115     -0.011631
      9.43321     11.41925      9.27415         0.002019     -0.004585     -0.009762
     11.17089     10.08594     11.20853         0.000232     -0.002706     -0.006908
     10.78527      8.42036      8.15802        -0.003440     -0.004577      0.000713
      8.01872      8.65475     10.88428        -0.000940     -0.004946     -0.003207
      9.86849      6.77369     10.15149        -0.004306      0.002261      0.001442
      8.07026      8.11469      8.19945         0.000321     -0.001463      0.003568
     10.86514     11.27777      7.96453         0.000559      0.003848      0.003326
      8.00020     11.50185     10.58801         0.002341      0.003163     -0.000621
      8.16183     11.64147      7.87079         0.002956     -0.002473      0.004741
      9.95015     13.20856      9.68152        -0.006523     -0.000798     -0.004449
     12.55294      9.92499      9.84746        -0.000857     -0.000114      0.005484
      9.73974     10.27033     12.51300         0.006766      0.002593      0.006000
     12.06613     11.59334     11.95741        -0.017951     -0.031627     -0.014756
     11.92096      8.63025     12.18368         0.001512      0.002178      0.003056
     11.54747      8.22380      7.30798         0.001038     -0.001632     -0.000847
      7.14898      8.59676     11.64736        -0.001279     -0.006866      0.002741
     10.13536      5.70649     10.51851        -0.000301     -0.003564     -0.005969
      7.27000      7.83882      7.40687        -0.006617      0.002276     -0.004561
     11.65402     11.33235      7.11781         0.001804      0.003854      0.000073
      7.09587     11.68680     11.28807         0.000734      0.002304      0.003351
      7.39607     11.81042      7.01634         0.001363      0.004966      0.000509
     10.24505     14.30657      9.91004        -0.002512      0.003272     -0.002758
     13.48117      9.83841      9.15970         0.003132     -0.002433      0.002877
      9.00598     10.38922     13.40169        -0.001376      0.003932      0.005366
     12.63335     12.48416     12.43570         0.017613      0.032758      0.016008
     12.38988      7.76207     12.79289         0.005590      0.002497      0.006214
 -----------------------------------------------------------------------------------
    total drift:                                0.000212     -0.000195      0.000021


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548607 eV

  energy  without entropy=     -215.53548607  energy(sigma->0) =     -215.53548607
 
 d Force =-0.2396166E-05[-0.328E-04, 0.280E-04]  d Energy =-0.1956734E-05-0.439E-06
 d Force =-0.4700418E+00[-0.470E+00,-0.470E+00]  d Ewald  =-0.4700418E+00 0.239E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2363: real time    1.2393


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  77/ 81
  Displacement:        2/  2
  Total:             154/162
    WAVPRE:  cpu time    0.3322: real time    0.3409
    FEWALD:  cpu time    0.0004: real time    0.0003
    ORTHCH:  cpu time    0.2698: real time    0.2705
     LOOP+:  cpu time   53.7902: real time   53.9309


--------------------------------------- Iteration    156(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7678: real time    0.7711
    SETDIJ:  cpu time    0.4689: real time    0.4700
     EDDAV:  cpu time    3.8631: real time    3.8725
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    5.9727: real time    5.9886

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4059209E-05  (-0.2773006E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706209 magnetization 

 Broyden mixing:
  rms(total) = 0.12786E-02    rms(broyden)= 0.12777E-02
  rms(prec ) = 0.13086E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.22307549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39245939
  PAW double counting   =     16386.88937553   -16390.29437152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37478166
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549022 eV

  energy without entropy =     -215.53549022  energy(sigma->0) =     -215.53549022


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7706: real time    0.7730
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    3.5597: real time    3.5684
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8512
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4283: real time    6.4445

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.2591176E-05  (-0.4716881E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706941 magnetization 

 Broyden mixing:
  rms(total) = 0.75775E-03    rms(broyden)= 0.75743E-03
  rms(prec ) = 0.78481E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4552
  1.4552

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.19487238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39149995
  PAW double counting   =     16386.48734921   -16389.89273078
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40164235
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549281 eV

  energy without entropy =     -215.53549281  energy(sigma->0) =     -215.53549281


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7775: real time    0.7794
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    3.3533: real time    3.3615
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2264: real time    6.2416

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.2217166E-06  (-0.3087283E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705814 magnetization 

 Broyden mixing:
  rms(total) = 0.37006E-03    rms(broyden)= 0.36953E-03
  rms(prec ) = 0.39869E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3394
  0.7445  1.9344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.17916511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39074930
  PAW double counting   =     16386.17525874   -16389.57986900
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41737007
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549259 eV

  energy without entropy =     -215.53549259  energy(sigma->0) =     -215.53549259


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7819: real time    0.7839
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7441: real time    0.7460
  RMM-DIIS:  cpu time    3.0145: real time    3.0219
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8490: real time    0.8510
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.8978: real time    5.9122

 eigenvalue-minimisations  :   160
 total energy-change (2. order) : 0.1368644E-06  (-0.7412580E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707267 magnetization 

 Broyden mixing:
  rms(total) = 0.20434E-03    rms(broyden)= 0.20344E-03
  rms(prec ) = 0.22392E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2331
  2.2154  0.9524  0.5316

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.16425144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39052390
  PAW double counting   =     16386.01012851   -16389.41515442
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43164254
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549245 eV

  energy without entropy =     -215.53549245  energy(sigma->0) =     -215.53549245


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    156(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7792: real time    0.7811
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    2.4103: real time    2.4162
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4178: real time    4.4286

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.2597881E-07  (-0.1039101E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707267 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.16432143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39052009
  PAW double counting   =     16385.95055321   -16389.35531600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43183183
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549242 eV

  energy without entropy =     -215.53549242  energy(sigma->0) =     -215.53549242


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2719       3 -85.2755       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2190       8 -62.1561       9 -62.1529      10 -62.2118
      11 -62.2144      12 -62.1574      13 -62.1578      14 -62.2093      15 -62.2176
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9664
      21 -82.9671      22 -82.9303      23 -82.9322      24 -82.9732      25 -82.9673
      26 -82.9274      27 -82.9346
 
 
 
 E-fermi :  -6.0227     XC(G=0):  -0.5953     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3145      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0510      2.00000
     10     -28.8824      2.00000
     11     -28.8769      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7643      2.00000
     15     -28.7614      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7351      2.00000
     19     -28.7300      2.00000
     20     -28.7281      2.00000
     21     -28.7232      2.00000
     22     -15.3669      2.00000
     23     -14.8577      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4457      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9673      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8219      2.00000
     45     -11.8196      2.00000
     46     -11.7692      2.00000
     47     -11.7669      2.00000
     48     -11.7590      2.00000
     49     -11.7444      2.00000
     50     -11.7102      2.00000
     51     -11.6777      2.00000
     52     -11.6758      2.00000
     53     -11.6499      2.00000
     54     -11.5892      2.00000
     55     -11.5785      2.00000
     56     -11.3567      2.00000
     57     -11.3537      2.00000
     58     -11.3349      2.00000
     59     -11.3181      2.00000
     60     -11.2412      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0373      2.00000
     64     -11.0365      2.00000
     65     -10.9305      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9703      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1455      2.00000
     81      -6.1167      2.00000
     82      -3.4005      0.00000
     83      -2.8170      0.00000
     84      -2.8111      0.00000
     85      -2.5880      0.00000
     86      -2.2446      0.00000
     87      -2.2089      0.00000
     88      -2.2068      0.00000
     89      -2.0755      0.00000
     90      -1.9621      0.00000
     91      -1.9577      0.00000
     92      -1.8712      0.00000
     93      -1.8600      0.00000
     94      -1.7966      0.00000
     95      -1.7363      0.00000
     96      -1.7290      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4664      0.00000
    101      -1.3164      0.00000
    102      -1.1904      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.519
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.141
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8496: real time    0.8517
    FORLOC:  cpu time    0.1444: real time    0.1448
    FORNL :  cpu time    3.5760: real time    3.5847
    STRESS:  cpu time   11.1658: real time   11.1930
    FORCOR:  cpu time    0.9027: real time    0.9049
    FORHAR:  cpu time    0.3174: real time    0.3182
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.36793  7905.87806  6710.41932    47.88689   -19.37024   404.86097
  Hartree 11250.48165 11643.31479 10144.36197    73.13481   -57.58428   725.40963
  E(xc)    -741.38136  -743.56445  -741.59150    -0.17284     0.22531    -2.04103
  Local  -21224.25237-21723.84853-18970.35987  -126.18964    83.67905 -1191.15832
  n-local  -353.30172  -347.00022  -352.76615     0.53396    -0.60411     6.07125
  augment   305.53802   311.35487   306.13216     0.45476    -0.61114     5.34894
  Kinetic  2880.91119  2936.26081  2886.18777     4.35119    -5.73925    51.54807
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79797    -0.76597    -0.77762    -0.00087    -0.00465     0.03951
  in kB      -0.14849    -0.14253    -0.14470    -0.00016    -0.00087     0.00735
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.688E+00   -.163E-03 -.404E-03 -.148E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.251E-03 0.165E-04 -.296E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.555E-01 -.178E+01   -.918E-03 -.940E-03 -.900E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.111E-03 -.572E-04 -.142E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.153E-03 -.408E-04 0.987E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.148E-04 -.164E-03 0.261E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.113E-03 -.725E-04 -.110E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.356E-04 -.967E-04 -.208E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.217E-03 -.707E-04 0.212E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.125E-03 0.290E-04 -.138E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.210E-03 0.352E-04 -.228E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.136E-03 -.317E-03 -.275E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.277E-03 -.295E-03 -.145E-03
   -.164E+03 -.132E+03 -.157E+03   0.156E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.687E+01   -.722E-03 -.805E-03 -.467E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.257E-03 -.265E-03 -.256E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.208E-04 0.190E-04 0.435E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.334E-04 0.215E-05 -.429E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.217E-04 0.808E-04 -.356E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.822E-04 0.307E-04 0.802E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.801E-04 -.159E-03 -.855E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.923E-04 -.151E-03 -.824E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.872E-05 -.315E-04 0.164E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.410E-03 -.707E-04 -.440E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.138E-03 -.335E-03 -.332E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.357E-03 -.329E-03 -.156E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.302E-03 0.145E-02 0.939E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.205E-03 -.382E-03 -.187E-03
 -----------------------------------------------------------------------------------------------
   0.187E+00 -.144E+01 0.305E+00   0.398E-12 -.227E-12 -.227E-12   -.183E+00 0.144E+01 -.301E+00   -.428E-02 -.332E-02 -.345E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001802     -0.001922     -0.011467
      9.43321     11.41925      9.27415         0.002061     -0.005081     -0.009682
     11.17089     10.08594     11.20853         0.002447      0.000316     -0.005756
     10.78527      8.42036      8.15802        -0.003370     -0.004693      0.000482
      8.01872      8.65475     10.88428        -0.001186     -0.005036     -0.003126
      9.86849      6.77369     10.15149        -0.004330      0.001967      0.001444
      8.07026      8.11469      8.19945         0.000221     -0.001579      0.003418
     10.86514     11.27777      7.96453         0.000651      0.003958      0.003050
      8.00020     11.50185     10.58801         0.002063      0.003297     -0.000553
      8.16183     11.64147      7.87079         0.002902     -0.002325      0.004667
      9.95015     13.20856      9.68152        -0.006395     -0.000326     -0.004360
     12.55294      9.92499      9.84746        -0.000380     -0.000379      0.004731
      9.73974     10.27033     12.51300         0.006299      0.002627      0.006335
     12.06613     11.59334     11.95741         0.008808      0.012434      0.009469
     11.92096      8.63025     12.18368         0.001495      0.001193      0.003261
     11.54747      8.22380      7.30798         0.000942     -0.001627     -0.000755
      7.14898      8.59676     11.64736        -0.001166     -0.006873      0.002644
     10.13536      5.70649     10.51851        -0.000330     -0.003437     -0.006017
      7.27000      7.83882      7.40687        -0.006523      0.002307     -0.004454
     11.65402     11.33235      7.11781         0.001693      0.003820      0.000215
      7.09587     11.68680     11.28807         0.000893      0.002246      0.003244
      7.39607     11.81042      7.01634         0.001440      0.004868      0.000598
     10.24505     14.30657      9.91004        -0.002538      0.003009     -0.002765
     13.48117      9.83841      9.15970         0.002750     -0.002331      0.003270
      9.00598     10.38922     13.40169        -0.001049      0.003911      0.005071
     12.63335     12.48466     12.43620        -0.011086     -0.013359     -0.008985
     12.38988      7.76207     12.79289         0.005491      0.003011      0.006022
 -----------------------------------------------------------------------------------
    total drift:                                0.000369      0.000352      0.000245


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549242 eV

  energy  without entropy=     -215.53549242  energy(sigma->0) =     -215.53549242
 
 d Force = 0.6605527E-05[-0.112E-04, 0.244E-04]  d Energy = 0.6358121E-05 0.247E-06
 d Force = 0.4104653E+00[ 0.410E+00, 0.411E+00]  d Ewald  = 0.4104653E+00 0.714E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2432: real time    1.2463


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  78/ 81
  Displacement:        1/  2
  Total:             155/162
    WAVPRE:  cpu time    0.3356: real time    0.3390
    FEWALD:  cpu time    0.0017: real time    0.0017
    ORTHCH:  cpu time    0.2698: real time    0.2705
     LOOP+:  cpu time   48.2762: real time   48.3995


--------------------------------------- Iteration    157(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7758: real time    0.7787
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.7887: real time    3.7979
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8550
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.9059: real time    5.9213

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.4687823E-05  (-0.5439396E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709148 magnetization 

 Broyden mixing:
  rms(total) = 0.12228E-02    rms(broyden)= 0.12211E-02
  rms(prec ) = 0.12521E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.47214796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39240759
  PAW double counting   =     16385.92007533   -16389.32470350
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47682685
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548776 eV

  energy without entropy =     -215.53548776  energy(sigma->0) =     -215.53548776


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7772: real time    0.7794
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7448: real time    0.7466
  RMM-DIIS:  cpu time    3.5598: real time    3.5684
    ORTHCH:  cpu time    0.0184: real time    0.0184
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8530: real time    0.8550
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4418: real time    6.4578

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4678492E-05  (-0.6476847E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708851 magnetization 

 Broyden mixing:
  rms(total) = 0.75033E-03    rms(broyden)= 0.74998E-03
  rms(prec ) = 0.77542E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4115
  1.4115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.48892514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39299425
  PAW double counting   =     16386.18380228   -16389.58830771
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46076375
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549244 eV

  energy without entropy =     -215.53549244  energy(sigma->0) =     -215.53549244


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7809: real time    0.7828
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7428: real time    0.7446
  RMM-DIIS:  cpu time    3.2723: real time    3.2802
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1567: real time    6.1717

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.7672497E-08  (-0.2914654E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709393 magnetization 

 Broyden mixing:
  rms(total) = 0.32599E-03    rms(broyden)= 0.32539E-03
  rms(prec ) = 0.34288E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4513
  0.8909  2.0118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.50198264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39358227
  PAW double counting   =     16386.39881885   -16389.80379655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44782199
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549243 eV

  energy without entropy =     -215.53549243  energy(sigma->0) =     -215.53549243


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7724: real time    0.7743
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7424: real time    0.7442
  RMM-DIIS:  cpu time    2.9512: real time    2.9585
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8538: real time    0.8558
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8278: real time    5.8420

 eigenvalue-minimisations  :   157
 total energy-change (2. order) :-0.2174565E-06  (-0.6704652E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708308 magnetization 

 Broyden mixing:
  rms(total) = 0.19275E-03    rms(broyden)= 0.19179E-03
  rms(prec ) = 0.21172E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2467
  2.2205  0.9621  0.5574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.51419794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39376439
  PAW double counting   =     16386.53373324   -16389.93840445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43609551
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549265 eV

  energy without entropy =     -215.53549265  energy(sigma->0) =     -215.53549265


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    157(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7723: real time    0.7742
    SETDIJ:  cpu time    0.4688: real time    0.4700
    EDDIAG:  cpu time    0.7442: real time    0.7460
  RMM-DIIS:  cpu time    2.3845: real time    2.3903
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    4.3886: real time    4.3993

 eigenvalue-minimisations  :   124
 total energy-change (2. order) : 0.3887180E-07  (-0.1265244E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708308 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.51278006
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39376382
  PAW double counting   =     16386.56253896   -16389.96747284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43725012
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549261 eV

  energy without entropy =     -215.53549261  energy(sigma->0) =     -215.53549261


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2751       4 -62.1596       5 -62.1578
       6 -62.2169       7 -62.2188       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2144      12 -62.1570      13 -62.1576      14 -62.2091      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9670      22 -82.9301      23 -82.9322      24 -82.9728      25 -82.9671
      26 -82.9302      27 -82.9344
 
 
 
 E-fermi :  -6.0223     XC(G=0):  -0.5937     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4709      2.00000
      4     -48.3141      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0508      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7437      2.00000
     17     -28.7395      2.00000
     18     -28.7370      2.00000
     19     -28.7299      2.00000
     20     -28.7281      2.00000
     21     -28.7277      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1492      2.00000
     40     -12.1461      2.00000
     41     -11.9674      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8224      2.00000
     45     -11.8199      2.00000
     46     -11.7691      2.00000
     47     -11.7671      2.00000
     48     -11.7593      2.00000
     49     -11.7449      2.00000
     50     -11.7102      2.00000
     51     -11.6778      2.00000
     52     -11.6761      2.00000
     53     -11.6503      2.00000
     54     -11.5891      2.00000
     55     -11.5792      2.00000
     56     -11.3571      2.00000
     57     -11.3541      2.00000
     58     -11.3361      2.00000
     59     -11.3180      2.00000
     60     -11.2418      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0376      2.00000
     64     -11.0364      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2169      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1164      2.00000
     82      -3.4001      0.00000
     83      -2.8168      0.00000
     84      -2.8107      0.00000
     85      -2.5878      0.00000
     86      -2.2441      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9617      0.00000
     91      -1.9570      0.00000
     92      -1.8708      0.00000
     93      -1.8598      0.00000
     94      -1.7961      0.00000
     95      -1.7358      0.00000
     96      -1.7284      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4657      0.00000
    101      -1.3162      0.00000
    102      -1.1899      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.653   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.965   1.556   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8497: real time    0.8518
    FORLOC:  cpu time    0.1433: real time    0.1436
    FORNL :  cpu time    3.5762: real time    3.5849
    STRESS:  cpu time   11.1661: real time   11.1933
    FORCOR:  cpu time    0.9025: real time    0.9047
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.65828  7906.30535  6710.05248    48.09463   -19.55947   404.74568
  Hartree 11250.75236 11643.61421 10144.15259    73.21334   -57.74119   725.30432
  E(xc)    -741.38462  -743.56741  -741.59559    -0.17250     0.22489    -2.04131
  Local  -21224.80477-21724.54044-18969.80203  -126.44829    84.02749 -1190.93597
  n-local  -353.30771  -347.01011  -352.76731     0.52956    -0.60417     6.07176
  augment   305.53746   311.35381   306.13259     0.45409    -0.61097     5.34905
  Kinetic  2880.92452  2936.27046  2886.21862     4.34913    -5.72414    51.55728
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78580    -0.73543    -0.76998     0.01998     0.01245     0.05081
  in kB      -0.14622    -0.13685    -0.14328     0.00372     0.00232     0.00945
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   -.593E-05 0.231E-03 0.396E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.594E-04 -.352E-04 0.887E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.564E-01 -.177E+01   0.623E-03 0.606E-03 0.686E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.124E-03 0.266E-04 0.111E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.127E-03 0.191E-04 -.103E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.267E-04 0.167E-03 -.314E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.119E-03 0.905E-04 0.119E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.283E-04 0.550E-04 0.113E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.117E-03 0.412E-04 -.448E-05
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.708E-04 -.483E-04 0.776E-04
   0.360E+01 -.261E+03 0.257E+02   -.775E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   0.132E-03 -.203E-04 0.155E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.190E-03 0.200E-03 0.120E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.897E-04 0.202E-03 0.228E-03
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.685E+01   0.595E-03 0.829E-03 0.180E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.263E-03 0.549E-04 0.303E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.327E-05 -.196E-04 -.379E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.147E-04 -.335E-05 0.280E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.216E-04 -.376E-04 0.358E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.276E-04 0.772E-05 -.288E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.512E-04 0.974E-04 0.272E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.473E-04 0.977E-04 0.788E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.174E-05 -.320E-05 -.285E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.244E-03 0.529E-04 0.294E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.132E-03 0.210E-03 0.215E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.222E-03 0.229E-03 0.185E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   -.127E-03 -.776E-03 -.163E-02
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.199E-03 0.206E-03 0.220E-03
 -----------------------------------------------------------------------------------------------
   0.204E+00 -.141E+01 0.277E+00   0.284E-12 -.284E-12 -.341E-12   -.207E+00 0.140E+01 -.279E+00   0.295E-02 0.248E-02 0.146E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001767     -0.002086     -0.011600
      9.43321     11.41925      9.27415         0.002094     -0.004634     -0.009664
     11.17089     10.08594     11.20853         0.000975     -0.002443     -0.005570
     10.78527      8.42036      8.15802        -0.003469     -0.004626      0.000690
      8.01872      8.65475     10.88428        -0.000959     -0.004993     -0.003238
      9.86849      6.77369     10.15149        -0.004313      0.002303      0.001435
      8.07026      8.11469      8.19945         0.000285     -0.001450      0.003578
     10.86514     11.27777      7.96453         0.000565      0.003900      0.003292
      8.00020     11.50185     10.58801         0.002315      0.003216     -0.000635
      8.16183     11.64147      7.87079         0.002951     -0.002491      0.004739
      9.95015     13.20856      9.68152        -0.006483     -0.000676     -0.004411
     12.55294      9.92499      9.84746        -0.000828      0.000042      0.005306
      9.73974     10.27033     12.51300         0.006340      0.002666      0.006102
     12.06613     11.59334     11.95741        -0.009735     -0.016891     -0.009542
     11.92096      8.63025     12.18368         0.001593      0.001496      0.003155
     11.54747      8.22380      7.30798         0.001025     -0.001620     -0.000810
      7.14898      8.59676     11.64736        -0.001263     -0.006866      0.002734
     10.13536      5.70649     10.51851        -0.000309     -0.003581     -0.005970
      7.27000      7.83882      7.40687        -0.006611      0.002261     -0.004560
     11.65402     11.33235      7.11781         0.001773      0.003836      0.000112
      7.09587     11.68680     11.28807         0.000756      0.002283      0.003337
      7.39607     11.81042      7.01634         0.001366      0.004963      0.000519
     10.24505     14.30657      9.91004        -0.002522      0.003165     -0.002758
     13.48117      9.83841      9.15970         0.003056     -0.002455      0.002962
      9.00598     10.38922     13.40169        -0.001217      0.003905      0.005237
     12.63335     12.48466     12.43520         0.008880      0.017966      0.009460
     12.38988      7.76207     12.79289         0.005502      0.002810      0.006097
 -----------------------------------------------------------------------------------
    total drift:                                0.000282     -0.000058     -0.000074


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549261 eV

  energy  without entropy=     -215.53549261  energy(sigma->0) =     -215.53549261
 
 d Force =-0.2374267E-06[-0.946E-05, 0.899E-05]  d Energy = 0.1875596E-06-0.425E-06
 d Force =-0.3508040E+00[-0.351E+00,-0.351E+00]  d Ewald  =-0.3508041E+00 0.463E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2424: real time    1.2455


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  78/ 81
  Displacement:        2/  2
  Total:             156/162
    WAVPRE:  cpu time    0.3137: real time    0.3718
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   48.0298: real time   48.2068


--------------------------------------- Iteration    158(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7759: real time    0.7783
    SETDIJ:  cpu time    0.4680: real time    0.4691
     EDDAV:  cpu time    3.8633: real time    3.8727
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.9793: real time    5.9943

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.5694528E-06  (-0.2703366E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706377 magnetization 

 Broyden mixing:
  rms(total) = 0.86377E-03    rms(broyden)= 0.86257E-03
  rms(prec ) = 0.88387E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67806966
  -Hartree energ DENC   =    -33038.20609240
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39189772
  PAW double counting   =     16386.57867969   -16389.98368215
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39275011
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549208 eV

  energy without entropy =     -215.53549208  energy(sigma->0) =     -215.53549208


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7778: real time    0.7800
    SETDIJ:  cpu time    0.4688: real time    0.4699
    EDDIAG:  cpu time    0.7412: real time    0.7431
  RMM-DIIS:  cpu time    3.5018: real time    3.5103
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.3808: real time    6.3967

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.3226472E-05  (-0.4465156E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706880 magnetization 

 Broyden mixing:
  rms(total) = 0.55954E-03    rms(broyden)= 0.55913E-03
  rms(prec ) = 0.57865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0811
  1.0811

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67806966
  -Hartree energ DENC   =    -33038.18812365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39126897
  PAW double counting   =     16386.29843119   -16389.70353315
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40999384
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549531 eV

  energy without entropy =     -215.53549531  energy(sigma->0) =     -215.53549531


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7757: real time    0.7776
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7403: real time    0.7421
  RMM-DIIS:  cpu time    3.2163: real time    3.2242
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8522: real time    0.8542
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.0928: real time    6.1076

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.2122506E-06  (-0.1172267E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706315 magnetization 

 Broyden mixing:
  rms(total) = 0.32030E-03    rms(broyden)= 0.31972E-03
  rms(prec ) = 0.33302E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4015
  0.9824  1.8207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67806966
  -Hartree energ DENC   =    -33038.17920522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39088526
  PAW double counting   =     16386.14511035   -16389.54984284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41889782
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549510 eV

  energy without entropy =     -215.53549510  energy(sigma->0) =     -215.53549510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7760: real time    0.7779
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    2.8800: real time    2.8871
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8524: real time    0.8545
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.7579: real time    5.7720

 eigenvalue-minimisations  :   158
 total energy-change (2. order) :-0.1206063E-06  (-0.5800943E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707427 magnetization 

 Broyden mixing:
  rms(total) = 0.19926E-03    rms(broyden)= 0.19834E-03
  rms(prec ) = 0.21941E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2606
  2.2636  1.0040  0.5141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67806966
  -Hartree energ DENC   =    -33038.16421901
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39058743
  PAW double counting   =     16385.98522314   -16389.39022407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43331788
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549522 eV

  energy without entropy =     -215.53549522  energy(sigma->0) =     -215.53549522


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    158(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7752: real time    0.7771
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7414: real time    0.7432
  RMM-DIIS:  cpu time    2.3909: real time    2.3967
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3939: real time    4.4046

 eigenvalue-minimisations  :   121
 total energy-change (2. order) :-0.8058123E-08  (-0.1294743E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707427 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67806966
  -Hartree energ DENC   =    -33038.16434959
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39053624
  PAW double counting   =     16385.93900472   -16389.34371169
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43343008
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549522 eV

  energy without entropy =     -215.53549522  energy(sigma->0) =     -215.53549522


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2719       3 -85.2755       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2191       8 -62.1561       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1573      13 -62.1579      14 -62.2094      15 -62.2175
      16 -82.9721      17 -82.9709      18 -82.9355      19 -82.9367      20 -82.9664
      21 -82.9671      22 -82.9303      23 -82.9323      24 -82.9731      25 -82.9674
      26 -82.9290      27 -82.9330
 
 
 
 E-fermi :  -6.0229     XC(G=0):  -0.5949     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4890      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3145      2.00000
      5     -48.3114      2.00000
      6     -48.2556      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0510      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7426      2.00000
     17     -28.7392      2.00000
     18     -28.7359      2.00000
     19     -28.7283      2.00000
     20     -28.7279      2.00000
     21     -28.7258      2.00000
     22     -15.3669      2.00000
     23     -14.8578      2.00000
     24     -14.8548      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2638      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2063      2.00000
     31     -14.1851      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4630      2.00000
     35     -12.4458      2.00000
     36     -12.2826      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1462      2.00000
     41     -11.9672      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8195      2.00000
     46     -11.7691      2.00000
     47     -11.7668      2.00000
     48     -11.7591      2.00000
     49     -11.7444      2.00000
     50     -11.7102      2.00000
     51     -11.6776      2.00000
     52     -11.6760      2.00000
     53     -11.6499      2.00000
     54     -11.5891      2.00000
     55     -11.5786      2.00000
     56     -11.3570      2.00000
     57     -11.3534      2.00000
     58     -11.3353      2.00000
     59     -11.3178      2.00000
     60     -11.2411      2.00000
     61     -11.0916      2.00000
     62     -11.0721      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6709      2.00000
     68      -9.9769      2.00000
     69      -9.9671      2.00000
     70      -8.2203      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9703      2.00000
     74      -7.4812      2.00000
     75      -7.2171      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0190      2.00000
     79      -6.1558      2.00000
     80      -6.1456      2.00000
     81      -6.1167      2.00000
     82      -3.4005      0.00000
     83      -2.8170      0.00000
     84      -2.8112      0.00000
     85      -2.5880      0.00000
     86      -2.2446      0.00000
     87      -2.2090      0.00000
     88      -2.2068      0.00000
     89      -2.0755      0.00000
     90      -1.9620      0.00000
     91      -1.9578      0.00000
     92      -1.8712      0.00000
     93      -1.8600      0.00000
     94      -1.7965      0.00000
     95      -1.7364      0.00000
     96      -1.7289      0.00000
     97      -1.6572      0.00000
     98      -1.6544      0.00000
     99      -1.5717      0.00000
    100      -1.4664      0.00000
    101      -1.3164      0.00000
    102      -1.1906      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.964   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8503: real time    0.8524
    FORLOC:  cpu time    0.1448: real time    0.1452
    FORNL :  cpu time    3.5739: real time    3.5826
    STRESS:  cpu time   11.1491: real time   11.1763
    FORCOR:  cpu time    0.9023: real time    0.9045
    FORHAR:  cpu time    0.3176: real time    0.3184
    MIXING:  cpu time    0.0218: real time    0.0218
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.69682  7905.89198  6710.07806    47.89850   -19.36177   404.86867
  Hartree 11250.72314 11643.32202 10144.11739    73.10198   -57.62362   725.41470
  E(xc)    -741.38098  -743.56446  -741.59196    -0.17288     0.22528    -2.04102
  Local  -21224.80915-21723.86840-18969.78869  -126.15413    83.72520 -1191.17075
  n-local  -353.30414  -347.00046  -352.76364     0.53182    -0.60640     6.07123
  augment   305.53748   311.35484   306.13265     0.45447    -0.61149     5.34893
  Kinetic  2880.90254  2936.26090  2886.19666     4.35728    -5.73306    51.54761
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79560    -0.76490    -0.78083     0.01704     0.01415     0.03937
  in kB      -0.14805    -0.14233    -0.14530     0.00317     0.00263     0.00733
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.391E-03 -.290E-03 -.391E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.381E-03 0.291E-03 -.384E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.566E-01 -.178E+01   -.553E-03 0.108E-03 -.528E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.115E-04 -.125E-04 -.166E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.171E-03 0.356E-05 0.107E-04
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.126E-03 -.876E-04 -.121E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.875E-04 -.297E-04 -.915E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.176E-04 0.512E-06 -.160E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.150E-03 0.158E-04 0.217E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.815E-04 0.302E-04 -.859E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.888E-04 0.104E-03 -.894E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.238E-05 -.173E-04 -.298E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.295E-03 0.668E-04 0.270E-05
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.303E-03 -.172E-03 0.430E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.994E+02 0.173E+03   0.668E+01 -.123E+02 0.867E+01   -.110E-04 0.222E-03 -.332E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.727E-04 0.501E-04 -.576E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.544E-04 0.502E-04 -.674E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.221E-03 0.309E-04 -.215E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.472E-04 0.367E-04 0.384E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.551E-04 -.405E-04 -.521E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.255E-04 -.421E-04 -.406E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.476E-04 -.252E-04 0.593E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.151E-03 -.329E-04 -.146E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.780E-04 0.103E-04 -.300E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.279E-03 0.564E-04 -.686E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.816E-04 0.633E-03 0.154E-02
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.245E+02 0.453E+02 -.317E+02   0.140E-02 -.484E-03 0.620E-04
 -----------------------------------------------------------------------------------------------
   0.209E+00 -.141E+01 0.280E+00   0.284E-12 0.284E-12 -.682E-12   -.207E+00 0.140E+01 -.278E+00   -.197E-02 0.477E-03 -.182E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001796     -0.001784     -0.011560
      9.43321     11.41925      9.27415         0.002130     -0.004912     -0.009712
     11.17089     10.08594     11.20853         0.001615     -0.002225     -0.004863
     10.78527      8.42036      8.15802        -0.003375     -0.004704      0.000468
      8.01872      8.65475     10.88428        -0.001182     -0.005049     -0.003150
      9.86849      6.77369     10.15149        -0.004275      0.001923      0.001508
      8.07026      8.11469      8.19945         0.000236     -0.001594      0.003483
     10.86514     11.27777      7.96453         0.000655      0.003945      0.003089
      8.00020     11.50185     10.58801         0.002116      0.003280     -0.000567
      8.16183     11.64147      7.87079         0.002879     -0.002372      0.004696
      9.95015     13.20856      9.68152        -0.006449     -0.000380     -0.004411
     12.55294      9.92499      9.84746        -0.000503     -0.000165      0.005023
      9.73974     10.27033     12.51300         0.006032      0.002850      0.006397
     12.06613     11.59334     11.95741        -0.000420     -0.002177     -0.000082
     11.92096      8.63025     12.18368         0.010785     -0.012774      0.013027
     11.54747      8.22380      7.30798         0.000939     -0.001603     -0.000722
      7.14898      8.59676     11.64736        -0.001163     -0.006856      0.002658
     10.13536      5.70649     10.51851        -0.000345     -0.003392     -0.006031
      7.27000      7.83882      7.40687        -0.006527      0.002332     -0.004471
     11.65402     11.33235      7.11781         0.001701      0.003831      0.000204
      7.09587     11.68680     11.28807         0.000848      0.002268      0.003268
      7.39607     11.81042      7.01634         0.001443      0.004906      0.000587
     10.24505     14.30657      9.91004        -0.002538      0.003039     -0.002762
     13.48117      9.83841      9.15970         0.002804     -0.002387      0.003194
      9.00598     10.38922     13.40169        -0.000964      0.003852      0.005010
     12.63335     12.48466     12.43570        -0.001156      0.002185      0.000218
     12.39038      7.76207     12.79289        -0.003490      0.017965     -0.004498
 -----------------------------------------------------------------------------------
    total drift:                                0.000372      0.000005      0.000150


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549522 eV

  energy  without entropy=     -215.53549522  energy(sigma->0) =     -215.53549522
 
 d Force = 0.2922544E-05[-0.164E-05, 0.748E-05]  d Energy = 0.2612305E-05 0.310E-06
 d Force = 0.3492524E+00[ 0.349E+00, 0.349E+00]  d Ewald  = 0.3492525E+00-0.115E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2446: real time    1.2477


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  79/ 81
  Displacement:        1/  2
  Total:             157/162
    WAVPRE:  cpu time    0.3166: real time    0.3447
    FEWALD:  cpu time    0.0012: real time    0.0012
    ORTHCH:  cpu time    0.2696: real time    0.2706
     LOOP+:  cpu time   47.9013: real time   48.0475


--------------------------------------- Iteration    159(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7756: real time    0.7805
    SETDIJ:  cpu time    0.4693: real time    0.4704
     EDDAV:  cpu time    3.7864: real time    3.7957
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8542: real time    0.8563
    MIXING:  cpu time    0.0199: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9056: real time    5.9230

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.1011971E-04  (-0.5422755E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709230 magnetization 

 Broyden mixing:
  rms(total) = 0.12148E-02    rms(broyden)= 0.12131E-02
  rms(prec ) = 0.12439E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02576932
  -Hartree energ DENC   =    -33038.47085988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39240501
  PAW double counting   =     16385.93041791   -16389.33502932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47657366
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548510 eV

  energy without entropy =     -215.53548510  energy(sigma->0) =     -215.53548510


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7774: real time    0.7797
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.5588: real time    3.5674
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0205: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4359: real time    6.4519

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4784575E-05  (-0.6635456E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708844 magnetization 

 Broyden mixing:
  rms(total) = 0.75658E-03    rms(broyden)= 0.75623E-03
  rms(prec ) = 0.78220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3558
  1.3558

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02576932
  -Hartree energ DENC   =    -33038.48734676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39295331
  PAW double counting   =     16386.18979921   -16389.59433079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46071969
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548988 eV

  energy without entropy =     -215.53548988  energy(sigma->0) =     -215.53548988


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7785: real time    0.7804
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.2549: real time    3.2628
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1343: real time    6.1493

 eigenvalue-minimisations  :   176
 total energy-change (2. order) : 0.1182671E-06  (-0.2604823E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709401 magnetization 

 Broyden mixing:
  rms(total) = 0.33694E-03    rms(broyden)= 0.33636E-03
  rms(prec ) = 0.35380E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4481
  0.8879  2.0084

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02576932
  -Hartree energ DENC   =    -33038.49950615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39353366
  PAW double counting   =     16386.38916320   -16389.79416903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44866628
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548976 eV

  energy without entropy =     -215.53548976  energy(sigma->0) =     -215.53548976


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7706: real time    0.7724
    SETDIJ:  cpu time    0.4690: real time    0.4701
    EDDIAG:  cpu time    0.7399: real time    0.7418
  RMM-DIIS:  cpu time    2.9791: real time    2.9864
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8530: real time    0.8550
    MIXING:  cpu time    0.0217: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.8519: real time    5.8662

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.2495653E-06  (-0.6572933E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708216 magnetization 

 Broyden mixing:
  rms(total) = 0.18573E-03    rms(broyden)= 0.18473E-03
  rms(prec ) = 0.20441E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2463
  2.2161  0.9464  0.5764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02576932
  -Hartree energ DENC   =    -33038.51264900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39373619
  PAW double counting   =     16386.53032079   -16389.93497742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43607541
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549001 eV

  energy without entropy =     -215.53549001  energy(sigma->0) =     -215.53549001


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    159(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7698: real time    0.7716
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    2.3876: real time    2.3934
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3862: real time    4.3969

 eigenvalue-minimisations  :   122
 total energy-change (2. order) : 0.7247581E-07  (-0.1210912E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708216 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02576932
  -Hartree energ DENC   =    -33038.51065068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39373462
  PAW double counting   =     16386.55698328   -16389.96193994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43777207
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548994 eV

  energy without entropy =     -215.53548994  energy(sigma->0) =     -215.53548994


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2752       4 -62.1596       5 -62.1578
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1571      13 -62.1575      14 -62.2090      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9670      22 -82.9302      23 -82.9321      24 -82.9729      25 -82.9670
      26 -82.9287      27 -82.9359
 
 
 
 E-fermi :  -6.0223     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4888      2.00000
      2     -48.4734      2.00000
      3     -48.4709      2.00000
      4     -48.3142      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0507      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7452      2.00000
     17     -28.7396      2.00000
     18     -28.7358      2.00000
     19     -28.7314      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8546      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1461      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8201      2.00000
     46     -11.7692      2.00000
     47     -11.7672      2.00000
     48     -11.7593      2.00000
     49     -11.7449      2.00000
     50     -11.7102      2.00000
     51     -11.6779      2.00000
     52     -11.6760      2.00000
     53     -11.6503      2.00000
     54     -11.5892      2.00000
     55     -11.5790      2.00000
     56     -11.3569      2.00000
     57     -11.3544      2.00000
     58     -11.3357      2.00000
     59     -11.3183      2.00000
     60     -11.2419      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0375      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9768      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9810      2.00000
     73      -7.9701      2.00000
     74      -7.4810      2.00000
     75      -7.2169      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1165      2.00000
     82      -3.4001      0.00000
     83      -2.8168      0.00000
     84      -2.8107      0.00000
     85      -2.5878      0.00000
     86      -2.2441      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9618      0.00000
     91      -1.9570      0.00000
     92      -1.8707      0.00000
     93      -1.8598      0.00000
     94      -1.7961      0.00000
     95      -1.7358      0.00000
     96      -1.7286      0.00000
     97      -1.6570      0.00000
     98      -1.6541      0.00000
     99      -1.5712      0.00000
    100      -1.4658      0.00000
    101      -1.3162      0.00000
    102      -1.1899      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.531   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.930
 
    CHARGE:  cpu time    0.8537: real time    0.8557
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5794: real time    3.5881
    STRESS:  cpu time   11.1725: real time   11.1997
    FORCOR:  cpu time    0.9027: real time    0.9049
    FORHAR:  cpu time    0.3175: real time    0.3183
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.32939  7906.29143  6710.39373    48.08317   -19.56778   404.73797
  Hartree 11250.51282 11643.60803 10144.39825    73.24767   -57.70040   725.29840
  E(xc)    -741.38501  -743.56740  -741.59513    -0.17246     0.22493    -2.04132
  Local  -21224.24972-21724.52144-18970.37392  -126.48566    83.97964 -1190.92262
  n-local  -353.30526  -347.00986  -352.76985     0.53170    -0.60190     6.07183
  augment   305.53806   311.35396   306.13217     0.45434    -0.61066     5.34906
  Kinetic  2880.93294  2936.27041  2886.20953     4.34284    -5.73056    51.55766
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78807    -0.73618    -0.76652     0.00161    -0.00675     0.05098
  in kB      -0.14665    -0.13699    -0.14264     0.00030    -0.00126     0.00949
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.668E-04 -.213E-03 0.862E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.679E-04 -.107E-03 -.548E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.556E-01 -.178E+01   0.750E-03 -.811E-03 0.853E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.137E-04 -.741E-04 0.120E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.111E-03 -.855E-04 0.126E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.191E-03 -.135E-04 0.191E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.815E-04 -.123E-04 0.880E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.823E-04 -.910E-05 0.763E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.778E-04 -.195E-04 -.945E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.981E-04 -.300E-04 0.110E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.304E-04 -.120E-03 -.257E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.307E-03 -.237E-03 0.451E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.418E-04 -.226E-03 0.287E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.321E-03 0.802E-05 0.302E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.214E-03 -.931E-03 0.738E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.102E-03 -.118E-03 0.741E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.448E-04 -.120E-03 0.874E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.340E-03 -.387E-05 0.318E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.811E-05 -.473E-04 0.534E-06
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.354E-04 0.260E-05 -.408E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.626E-04 0.203E-04 -.233E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.528E-04 0.248E-04 -.594E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.398E-05 0.521E-04 -.530E-05
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.213E-03 -.265E-03 0.215E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.199E-03 -.250E-03 0.158E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.198E-03 -.217E-03 0.172E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.175E-02 0.591E-03 -.133E-03
 -----------------------------------------------------------------------------------------------
   0.182E+00 -.144E+01 0.299E+00   0.568E-13 0.114E-12 -.398E-12   -.183E+00 0.144E+01 -.303E+00   0.135E-02 -.321E-02 0.352E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001770     -0.002198     -0.011512
      9.43321     11.41925      9.27415         0.002012     -0.004792     -0.009660
     11.17089     10.08594     11.20853         0.001741      0.000186     -0.006493
     10.78527      8.42036      8.15802        -0.003457     -0.004609      0.000700
      8.01872      8.65475     10.88428        -0.000954     -0.004974     -0.003211
      9.86849      6.77369     10.15149        -0.004347      0.002319      0.001387
      8.07026      8.11469      8.19945         0.000273     -0.001444      0.003509
     10.86514     11.27777      7.96453         0.000555      0.003920      0.003268
      8.00020     11.50185     10.58801         0.002284      0.003237     -0.000630
      8.16183     11.64147      7.87079         0.003004     -0.002442      0.004736
      9.95015     13.20856      9.68152        -0.006433     -0.000626     -0.004370
     12.55294      9.92499      9.84746        -0.000700     -0.000182      0.005025
      9.73974     10.27033     12.51300         0.006637      0.002434      0.006029
     12.06613     11.59334     11.95741        -0.000477     -0.002325      0.000050
     11.92096      8.63025     12.18368        -0.007656      0.015405     -0.006579
     11.54747      8.22380      7.30798         0.001035     -0.001635     -0.000849
      7.14898      8.59676     11.64736        -0.001269     -0.006870      0.002729
     10.13536      5.70649     10.51851        -0.000303     -0.003602     -0.005968
      7.27000      7.83882      7.40687        -0.006603      0.002253     -0.004548
     11.65402     11.33235      7.11781         0.001773      0.003830      0.000119
      7.09587     11.68680     11.28807         0.000804      0.002267      0.003322
      7.39607     11.81042      7.01634         0.001364      0.004924      0.000524
     10.24505     14.30657      9.91004        -0.002525      0.003144     -0.002766
     13.48117      9.83841      9.15970         0.002986     -0.002390      0.003040
      9.00598     10.38922     13.40169        -0.001302      0.003974      0.005303
     12.63335     12.48466     12.43570        -0.001102      0.002328      0.000220
     12.38938      7.76207     12.79289         0.014429     -0.012134      0.016624
 -----------------------------------------------------------------------------------
    total drift:                                0.000128      0.000141      0.000044


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548994 eV

  energy  without entropy=     -215.53548994  energy(sigma->0) =     -215.53548994
 
 d Force =-0.5469200E-05[-0.144E-04, 0.349E-05]  d Energy =-0.5284372E-05-0.185E-06
 d Force =-0.3476996E+00[-0.348E+00,-0.348E+00]  d Ewald  =-0.3476997E+00 0.464E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2406: real time    1.2437


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  79/ 81
  Displacement:        2/  2
  Total:             158/162
    WAVPRE:  cpu time    0.3156: real time    0.3625
    FEWALD:  cpu time    0.0004: real time    0.0003
    ORTHCH:  cpu time    0.2700: real time    0.2707
     LOOP+:  cpu time   48.0376: real time   48.2050


--------------------------------------- Iteration    160(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7713: real time    0.7750
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    3.8605: real time    3.8699
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8509: real time    0.8530
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.9709: real time    5.9872

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.3082554E-05  (-0.2712634E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709934 magnetization 

 Broyden mixing:
  rms(total) = 0.75443E-03    rms(broyden)= 0.75295E-03
  rms(prec ) = 0.77366E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07355189
  -Hartree energ DENC   =    -33038.54082048
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39448985
  PAW double counting   =     16386.57221916   -16389.97721367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45609919
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548693 eV

  energy without entropy =     -215.53548693  energy(sigma->0) =     -215.53548693


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7696
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7435: real time    0.7453
  RMM-DIIS:  cpu time    3.5871: real time    3.5958
    ORTHCH:  cpu time    0.0185: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4590: real time    6.4750

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.1858363E-05  (-0.2941301E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709633 magnetization 

 Broyden mixing:
  rms(total) = 0.47456E-03    rms(broyden)= 0.47405E-03
  rms(prec ) = 0.49069E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2572
  1.2572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07355189
  -Hartree energ DENC   =    -33038.54923847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39474809
  PAW double counting   =     16386.67928107   -16390.08415560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44806128
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548879 eV

  energy without entropy =     -215.53548879  energy(sigma->0) =     -215.53548879


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7679: real time    0.7698
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7433: real time    0.7451
  RMM-DIIS:  cpu time    3.0828: real time    3.0904
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0208: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    5.9543: real time    5.9688

 eigenvalue-minimisations  :   165
 total energy-change (2. order) :-0.5656693E-07  (-0.1073963E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710078 magnetization 

 Broyden mixing:
  rms(total) = 0.23657E-03    rms(broyden)= 0.23578E-03
  rms(prec ) = 0.24883E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4055
  0.8269  1.9841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07355189
  -Hartree energ DENC   =    -33038.55308617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39495112
  PAW double counting   =     16386.76448193   -16390.16959507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44417805
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548884 eV

  energy without entropy =     -215.53548884  energy(sigma->0) =     -215.53548884


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7678
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7439: real time    0.7457
  RMM-DIIS:  cpu time    2.7754: real time    2.7822
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8539
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.6456: real time    5.6594

 eigenvalue-minimisations  :   147
 total energy-change (2. order) :-0.2453780E-06  (-0.3832321E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709448 magnetization 

 Broyden mixing:
  rms(total) = 0.14146E-03    rms(broyden)= 0.14016E-03
  rms(prec ) = 0.15520E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2364
  2.2110  0.9890  0.5093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07355189
  -Hartree energ DENC   =    -33038.56011401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39506559
  PAW double counting   =     16386.83692195   -16390.24183365
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43746637
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548909 eV

  energy without entropy =     -215.53548909  energy(sigma->0) =     -215.53548909


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    160(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7676
    SETDIJ:  cpu time    0.4685: real time    0.4696
    EDDIAG:  cpu time    0.7425: real time    0.7443
  RMM-DIIS:  cpu time    2.3997: real time    2.4056
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3952: real time    4.4059

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.2101297E-07  (-0.6320372E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709448 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.07355189
  -Hartree energ DENC   =    -33038.55973143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39506990
  PAW double counting   =     16386.85328222   -16390.25831511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43773206
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548907 eV

  energy without entropy =     -215.53548907  energy(sigma->0) =     -215.53548907


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2748       4 -62.1596       5 -62.1578
       6 -62.2169       7 -62.2188       8 -62.1559       9 -62.1526      10 -62.2115
      11 -62.2143      12 -62.1569      13 -62.1574      14 -62.2087      15 -62.2176
      16 -82.9719      17 -82.9707      18 -82.9354      19 -82.9365      20 -82.9662
      21 -82.9669      22 -82.9301      23 -82.9321      24 -82.9728      25 -82.9669
      26 -82.9284      27 -82.9372
 
 
 
 E-fermi :  -6.0221     XC(G=0):  -0.5947     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4707      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2551      2.00000
      7     -48.1892      2.00000
      8     -48.0599      2.00000
      9     -48.0506      2.00000
     10     -28.8821      2.00000
     11     -28.8767      2.00000
     12     -28.7724      2.00000
     13     -28.7692      2.00000
     14     -28.7641      2.00000
     15     -28.7611      2.00000
     16     -28.7470      2.00000
     17     -28.7397      2.00000
     18     -28.7357      2.00000
     19     -28.7323      2.00000
     20     -28.7279      2.00000
     21     -28.7254      2.00000
     22     -15.3666      2.00000
     23     -14.8575      2.00000
     24     -14.8544      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2635      2.00000
     28     -14.2603      2.00000
     29     -14.2085      2.00000
     30     -14.2060      2.00000
     31     -14.1848      2.00000
     32     -13.8723      2.00000
     33     -13.8694      2.00000
     34     -12.4627      2.00000
     35     -12.4456      2.00000
     36     -12.2823      2.00000
     37     -12.2806      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1460      2.00000
     41     -11.9676      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8204      2.00000
     46     -11.7692      2.00000
     47     -11.7673      2.00000
     48     -11.7593      2.00000
     49     -11.7452      2.00000
     50     -11.7103      2.00000
     51     -11.6781      2.00000
     52     -11.6759      2.00000
     53     -11.6505      2.00000
     54     -11.5892      2.00000
     55     -11.5792      2.00000
     56     -11.3568      2.00000
     57     -11.3548      2.00000
     58     -11.3359      2.00000
     59     -11.3185      2.00000
     60     -11.2422      2.00000
     61     -11.0918      2.00000
     62     -11.0720      2.00000
     63     -11.0376      2.00000
     64     -11.0364      2.00000
     65     -10.9303      2.00000
     66     -10.9256      2.00000
     67     -10.6708      2.00000
     68      -9.9767      2.00000
     69      -9.9668      2.00000
     70      -8.2200      2.00000
     71      -8.0973      2.00000
     72      -7.9808      2.00000
     73      -7.9701      2.00000
     74      -7.4808      2.00000
     75      -7.2167      2.00000
     76      -7.2071      2.00000
     77      -7.0218      2.00000
     78      -7.0185      2.00000
     79      -6.1555      2.00000
     80      -6.1452      2.00000
     81      -6.1163      2.00000
     82      -3.4001      0.00000
     83      -2.8167      0.00000
     84      -2.8107      0.00000
     85      -2.5876      0.00000
     86      -2.2439      0.00000
     87      -2.2087      0.00000
     88      -2.2065      0.00000
     89      -2.0751      0.00000
     90      -1.9617      0.00000
     91      -1.9566      0.00000
     92      -1.8700      0.00000
     93      -1.8597      0.00000
     94      -1.7961      0.00000
     95      -1.7355      0.00000
     96      -1.7284      0.00000
     97      -1.6569      0.00000
     98      -1.6539      0.00000
     99      -1.5709      0.00000
    100      -1.4658      0.00000
    101      -1.3157      0.00000
    102      -1.1897      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.556   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.531   0.000   5.143
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8491: real time    0.8512
    FORLOC:  cpu time    0.1443: real time    0.1446
    FORNL :  cpu time    3.5758: real time    3.5845
    STRESS:  cpu time   11.1650: real time   11.1922
    FORCOR:  cpu time    0.9029: real time    0.9051
    FORHAR:  cpu time    0.3167: real time    0.3175
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.64240  7906.00021  6710.41974    47.96490   -19.50097   404.90641
  Hartree 11250.74959 11643.40501 10144.40879    73.20327   -57.62865   725.39186
  E(xc)    -741.38596  -743.56926  -741.59642    -0.17273     0.22502    -2.04100
  Local  -21224.78708-21724.03424-18970.40575  -126.33624    83.83719 -1191.17141
  n-local  -353.30978  -347.01105  -352.77297     0.53403    -0.60122     6.06943
  augment   305.53752   311.35410   306.13200     0.45476    -0.61065     5.34888
  Kinetic  2880.93025  2936.29182  2886.21514     4.34699    -5.73571    51.55158
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78437    -0.72471    -0.76079    -0.00502    -0.01500     0.05575
  in kB      -0.14596    -0.13486    -0.14157    -0.00093    -0.00279     0.01037
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.196E-03 -.119E-04 0.234E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.618E-04 -.282E-03 0.983E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.561E-01 -.178E+01   0.405E-03 -.643E-03 0.478E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.250E-04 -.474E-04 0.121E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.112E-03 -.627E-04 -.347E-05
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.115E-03 -.102E-04 0.131E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.709E-04 -.115E-05 0.758E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.456E-04 -.292E-04 0.445E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.464E-04 -.405E-04 -.321E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.220E-04 -.308E-04 0.261E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.226E-04 -.514E-04 -.176E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.160E-04 -.158E-03 0.195E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.150E-03 -.161E-03 0.183E-04
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.414E-04 -.206E-03 0.707E-04
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.668E+01 -.123E+02 0.868E+01   0.436E-03 -.115E-03 0.241E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.275E-04 -.932E-04 0.608E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.710E-04 -.102E-03 0.517E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.247E-03 -.282E-04 0.280E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.114E-04 -.307E-04 -.815E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.115E-04 -.682E-05 -.204E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.185E-04 -.103E-04 -.213E-05
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.486E-04 0.534E-05 -.536E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.213E-04 0.711E-04 -.255E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.478E-04 -.187E-03 0.181E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.128E-03 -.189E-03 0.898E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.358E-04 -.228E-03 0.655E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.245E+02 0.454E+02 -.318E+02   0.886E-03 0.905E-03 -.152E-03
 -----------------------------------------------------------------------------------------------
   0.211E+00 -.143E+01 0.311E+00   0.227E-12 0.568E-13 -.398E-12   -.213E+00 0.143E+01 -.313E+00   0.288E-02 -.174E-02 0.215E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001859     -0.002310     -0.011578
      9.43321     11.41925      9.27415         0.001962     -0.004743     -0.009785
     11.17089     10.08594     11.20853         0.000577      0.000310     -0.007144
     10.78527      8.42036      8.15802        -0.003468     -0.004542      0.000714
      8.01872      8.65475     10.88428        -0.000937     -0.004913     -0.003237
      9.86849      6.77369     10.15149        -0.004413      0.002504      0.001313
      8.07026      8.11469      8.19945         0.000289     -0.001453      0.003531
     10.86514     11.27777      7.96453         0.000573      0.003879      0.003303
      8.00020     11.50185     10.58801         0.002316      0.003196     -0.000613
      8.16183     11.64147      7.87079         0.003001     -0.002470      0.004786
      9.95015     13.20856      9.68152        -0.006454     -0.000603     -0.004391
     12.55294      9.92499      9.84746        -0.000848     -0.000113      0.005435
      9.73974     10.27033     12.51300         0.006781      0.002597      0.005996
     12.06613     11.59334     11.95741        -0.000555     -0.002974     -0.000025
     11.92096      8.63025     12.18368        -0.012548      0.029404     -0.015143
     11.54747      8.22380      7.30798         0.001038     -0.001662     -0.000861
      7.14898      8.59676     11.64736        -0.001301     -0.006893      0.002745
     10.13536      5.70649     10.51851        -0.000269     -0.003753     -0.005918
      7.27000      7.83882      7.40687        -0.006614      0.002252     -0.004549
     11.65402     11.33235      7.11781         0.001774      0.003836      0.000098
      7.09587     11.68680     11.28807         0.000755      0.002281      0.003328
      7.39607     11.81042      7.01634         0.001351      0.004945      0.000504
     10.24505     14.30657      9.91004        -0.002530      0.003105     -0.002758
     13.48117      9.83841      9.15970         0.003106     -0.002422      0.002917
      9.00598     10.38922     13.40169        -0.001354      0.003938      0.005345
     12.63335     12.48466     12.43570        -0.001003      0.002609      0.000306
     12.38988      7.76257     12.79289         0.020628     -0.026006      0.025681
 -----------------------------------------------------------------------------------
    total drift:                                0.000401      0.000242      0.000080


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548907 eV

  energy  without entropy=     -215.53548907  energy(sigma->0) =     -215.53548907
 
 d Force =-0.7706078E-06[-0.269E-05, 0.115E-05]  d Energy =-0.8707830E-06 0.100E-06
 d Force =-0.4778256E-01[-0.477E-01,-0.478E-01]  d Ewald  =-0.4778257E-01 0.119E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2366: real time    1.2396


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  80/ 81
  Displacement:        1/  2
  Total:             159/162
    WAVPRE:  cpu time    0.3286: real time    0.3407
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2699: real time    0.2706
     LOOP+:  cpu time   47.7412: real time   47.8716


--------------------------------------- Iteration    161(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7679: real time    0.7716
    SETDIJ:  cpu time    0.4690: real time    0.4701
     EDDAV:  cpu time    3.7819: real time    3.7912
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8528: real time    0.8548
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.8920: real time    5.9082

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.7017839E-05  (-0.5539191E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705454 magnetization 

 Broyden mixing:
  rms(total) = 0.16470E-02    rms(broyden)= 0.16455E-02
  rms(prec ) = 0.16871E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63036507
  -Hartree energ DENC   =    -33038.19455961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39169106
  PAW double counting   =     16386.86053469   -16390.26561721
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.35628160
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548207 eV

  energy without entropy =     -215.53548207  energy(sigma->0) =     -215.53548207


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7726: real time    0.7748
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7454: real time    0.7472
  RMM-DIIS:  cpu time    3.5379: real time    3.5465
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8532: real time    0.8553
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4179: real time    6.4339

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.4538502E-05  (-0.8235334E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705985 magnetization 

 Broyden mixing:
  rms(total) = 0.99919E-03    rms(broyden)= 0.99890E-03
  rms(prec ) = 0.10359E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4479
  1.4479

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63036507
  -Hartree energ DENC   =    -33038.16072624
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39049870
  PAW double counting   =     16386.38645866   -16389.79195165
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38851668
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548661 eV

  energy without entropy =     -215.53548661  energy(sigma->0) =     -215.53548661


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7797: real time    0.7816
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7448: real time    0.7466
  RMM-DIIS:  cpu time    3.5926: real time    3.6014
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4771: real time    6.4929

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.6356531E-06  (-0.5497002E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704835 magnetization 

 Broyden mixing:
  rms(total) = 0.51091E-03    rms(broyden)= 0.51051E-03
  rms(prec ) = 0.55202E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3190
  0.7099  1.9281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63036507
  -Hartree energ DENC   =    -33038.13908481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38948698
  PAW double counting   =     16385.98752638   -16389.39214537
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41001974
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548597 eV

  energy without entropy =     -215.53548597  energy(sigma->0) =     -215.53548597


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7749: real time    0.7768
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7462: real time    0.7480
  RMM-DIIS:  cpu time    3.3243: real time    3.3324
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8545
    MIXING:  cpu time    0.0218: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    6.2069: real time    6.2220

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.3115310E-06  (-0.1374593E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706373 magnetization 

 Broyden mixing:
  rms(total) = 0.25937E-03    rms(broyden)= 0.25866E-03
  rms(prec ) = 0.28535E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2266
  2.1955  0.9500  0.5342

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63036507
  -Hartree energ DENC   =    -33038.12127013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38918678
  PAW double counting   =     16385.77135511   -16389.17638446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42712354
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548566 eV

  energy without entropy =     -215.53548566  energy(sigma->0) =     -215.53548566


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7671: real time    0.7690
    SETDIJ:  cpu time    0.4689: real time    0.4701
    EDDIAG:  cpu time    0.7445: real time    0.7463
  RMM-DIIS:  cpu time    2.4654: real time    2.4714
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.3395: real time    5.3526

 eigenvalue-minimisations  :   129
 total energy-change (2. order) : 0.1038024E-06  (-0.1751005E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705927 magnetization 

 Broyden mixing:
  rms(total) = 0.10564E-03    rms(broyden)= 0.10390E-03
  rms(prec ) = 0.11400E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2421
  2.3832  1.0432  1.0432  0.4987

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63036507
  -Hartree energ DENC   =    -33038.12084658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38919131
  PAW double counting   =     16385.69083215   -16389.09558063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42783240
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548556 eV

  energy without entropy =     -215.53548556  energy(sigma->0) =     -215.53548556


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    161(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7652: real time    0.7671
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7465: real time    0.7483
  RMM-DIIS:  cpu time    2.3125: real time    2.3181
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3114: real time    4.3219

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.6856499E-07  (-0.3733090E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705927 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63036507
  -Hartree energ DENC   =    -33038.12032444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38922219
  PAW double counting   =     16385.64557286   -16389.05016498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42854171
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548549 eV

  energy without entropy =     -215.53548549  energy(sigma->0) =     -215.53548549


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2790       2 -85.2719       3 -85.2758       4 -62.1598       5 -62.1580
       6 -62.2170       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2118
      11 -62.2145      12 -62.1575      13 -62.1580      14 -62.2096      15 -62.2173
      16 -82.9722      17 -82.9710      18 -82.9355      19 -82.9368      20 -82.9665
      21 -82.9672      22 -82.9303      23 -82.9323      24 -82.9733      25 -82.9675
      26 -82.9292      27 -82.9319
 
 
 
 E-fermi :  -6.0232     XC(G=0):  -0.5943     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4713      2.00000
      4     -48.3145      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7614      2.00000
     16     -28.7421      2.00000
     17     -28.7389      2.00000
     18     -28.7360      2.00000
     19     -28.7282      2.00000
     20     -28.7265      2.00000
     21     -28.7254      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8549      2.00000
     25     -14.3889      2.00000
     26     -14.2678      2.00000
     27     -14.2639      2.00000
     28     -14.2607      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1491      2.00000
     40     -12.1463      2.00000
     41     -11.9671      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8192      2.00000
     46     -11.7691      2.00000
     47     -11.7666      2.00000
     48     -11.7590      2.00000
     49     -11.7441      2.00000
     50     -11.7101      2.00000
     51     -11.6774      2.00000
     52     -11.6760      2.00000
     53     -11.6497      2.00000
     54     -11.5891      2.00000
     55     -11.5784      2.00000
     56     -11.3570      2.00000
     57     -11.3529      2.00000
     58     -11.3351      2.00000
     59     -11.3176      2.00000
     60     -11.2407      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0364      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0977      2.00000
     72      -7.9813      2.00000
     73      -7.9704      2.00000
     74      -7.4813      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0220      2.00000
     78      -7.0192      2.00000
     79      -6.1559      2.00000
     80      -6.1455      2.00000
     81      -6.1168      2.00000
     82      -3.4005      0.00000
     83      -2.8171      0.00000
     84      -2.8111      0.00000
     85      -2.5882      0.00000
     86      -2.2448      0.00000
     87      -2.2090      0.00000
     88      -2.2070      0.00000
     89      -2.0756      0.00000
     90      -1.9622      0.00000
     91      -1.9581      0.00000
     92      -1.8719      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7367      0.00000
     96      -1.7290      0.00000
     97      -1.6573      0.00000
     98      -1.6546      0.00000
     99      -1.5720      0.00000
    100      -1.4663      0.00000
    101      -1.3169      0.00000
    102      -1.1909      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.474  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.474   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.964   1.554   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.141
--------------------------------------------------
tot         32.146  80.459  18.324 130.928
 
    CHARGE:  cpu time    0.8510: real time    0.8531
    FORLOC:  cpu time    0.1437: real time    0.1441
    FORNL :  cpu time    3.5750: real time    3.5838
    STRESS:  cpu time   11.1590: real time   11.1862
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3176: real time    0.3183
    MIXING:  cpu time    0.0221: real time    0.0221
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.38388  7906.18311  6710.05216    48.01666   -19.42857   404.70040
  Hartree 11250.48140 11643.51952 10144.10336    73.14341   -57.69824   725.32114
  E(xc)    -741.38004  -743.56261  -741.59069    -0.17261     0.22518    -2.04134
  Local  -21224.26822-21724.35095-18969.75494  -126.30028    83.87063 -1190.92180
  n-local  -353.29960  -346.99932  -352.76046     0.52948    -0.60710     6.07356
  augment   305.53746   311.35417   306.13223     0.45415    -0.61140     5.34911
  Kinetic  2880.90605  2936.24041  2886.19183     4.35348    -5.72756    51.55365
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80039    -0.77698    -0.78781     0.02431     0.02294     0.03471
  in kB      -0.14894    -0.14458    -0.14660     0.00452     0.00427     0.00646
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   -.105E-03 0.770E-03 -.192E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.125E-04 -.406E-03 0.250E-04
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.557E-01 -.177E+01   -.650E-03 -.347E-03 -.620E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.257E-03 0.130E-03 0.737E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.897E-04 0.105E-03 -.276E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.266E-03 0.413E-03 -.319E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.166E-03 0.148E-03 0.153E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.136E-03 0.388E-06 0.805E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.919E-04 -.207E-04 -.127E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.911E-04 -.335E-04 0.103E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.470E-04 -.114E-03 -.424E-04
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.222E-03 0.172E-03 -.171E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.139E-03 0.162E-03 -.246E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.177E-03 0.204E-03 -.209E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.173E+03   0.667E+01 -.123E+02 0.867E+01   -.709E-03 0.857E-03 -.876E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.168E-03 0.146E-03 -.340E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.281E-04 0.144E-03 -.196E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.424E-03 0.141E-03 -.465E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.801E-04 0.104E-03 0.696E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.689E-04 -.412E-05 0.530E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.634E-04 -.189E-04 -.680E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.869E-04 -.405E-04 0.100E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.175E-04 -.121E-03 -.126E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.110E-03 0.258E-03 -.312E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.267E-03 0.271E-03 -.154E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.121E-03 0.342E-03 -.171E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.317E+02   -.351E-03 -.568E-03 -.420E-03
 -----------------------------------------------------------------------------------------------
   0.181E+00 -.141E+01 0.271E+00   0.000E+00 0.398E-12 0.000E+00   -.177E+00 0.141E+01 -.267E+00   -.361E-02 0.269E-02 -.425E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001736     -0.001753     -0.011510
      9.43321     11.41925      9.27415         0.002174     -0.004964     -0.009577
     11.17089     10.08594     11.20853         0.002887     -0.002579     -0.004114
     10.78527      8.42036      8.15802        -0.003391     -0.004754      0.000470
      8.01872      8.65475     10.88428        -0.001198     -0.005100     -0.003143
      9.86849      6.77369     10.15149        -0.004242      0.001853      0.001547
      8.07026      8.11469      8.19945         0.000238     -0.001562      0.003486
     10.86514     11.27777      7.96453         0.000625      0.003988      0.003050
      8.00020     11.50185     10.58801         0.002076      0.003322     -0.000592
      8.16183     11.64147      7.87079         0.002868     -0.002360      0.004639
      9.95015     13.20856      9.68152        -0.006448     -0.000366     -0.004407
     12.55294      9.92499      9.84746        -0.000381     -0.000213      0.004599
      9.73974     10.27033     12.51300         0.005858      0.002706      0.006422
     12.06613     11.59334     11.95741        -0.000305     -0.001393      0.000008
     11.92096      8.63025     12.18368         0.015599     -0.026588      0.021484
     11.54747      8.22380      7.30798         0.000932     -0.001581     -0.000709
      7.14898      8.59676     11.64736        -0.001134     -0.006837      0.002635
     10.13536      5.70649     10.51851        -0.000347     -0.003303     -0.006040
      7.27000      7.83882      7.40687        -0.006521      0.002325     -0.004466
     11.65402     11.33235      7.11781         0.001682      0.003824      0.000227
      7.09587     11.68680     11.28807         0.000890      0.002253      0.003248
      7.39607     11.81042      7.01634         0.001447      0.004901      0.000606
     10.24505     14.30657      9.91004        -0.002553      0.003026     -0.002781
     13.48117      9.83841      9.15970         0.002693     -0.002380      0.003338
      9.00598     10.38922     13.40169        -0.000894      0.003862      0.004953
     12.63335     12.48466     12.43570        -0.001270      0.001827      0.000128
     12.38988      7.76157     12.79289        -0.009548      0.031844     -0.013499
 -----------------------------------------------------------------------------------
    total drift:                                0.000396     -0.000177      0.000222


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548549 eV

  energy  without entropy=     -215.53548549  energy(sigma->0) =     -215.53548549
 
 d Force =-0.2918917E-05[-0.318E-04, 0.260E-04]  d Energy =-0.3577876E-05 0.659E-06
 d Force = 0.4431868E+00[ 0.443E+00, 0.443E+00]  d Ewald  = 0.4431868E+00-0.811E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2349: real time    1.2379


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  80/ 81
  Displacement:        2/  2
  Total:             160/162
    WAVPRE:  cpu time    0.3291: real time    0.3405
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2696: real time    0.2702
     LOOP+:  cpu time   53.9560: real time   54.7117


--------------------------------------- Iteration    162(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7640: real time    0.7719
    SETDIJ:  cpu time    0.4684: real time    0.4696
     EDDAV:  cpu time    3.8642: real time    3.8737
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8540: real time    0.8561
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.9711: real time    5.9917

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.5898037E-05  (-0.2707396E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706824 magnetization 

 Broyden mixing:
  rms(total) = 0.72537E-03    rms(broyden)= 0.72359E-03
  rms(prec ) = 0.74402E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63809056
  -Hartree energ DENC   =    -33038.11488086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38975485
  PAW double counting   =     16385.63243964   -16389.03708038
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44220077
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549146 eV

  energy without entropy =     -215.53549146  energy(sigma->0) =     -215.53549146


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7651: real time    0.7673
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7427: real time    0.7445
  RMM-DIIS:  cpu time    3.5890: real time    3.5977
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8518
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4533: real time    6.4694

 eigenvalue-minimisations  :   189
 total energy-change (2. order) :-0.1556240E-05  (-0.2698576E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706381 magnetization 

 Broyden mixing:
  rms(total) = 0.44158E-03    rms(broyden)= 0.44103E-03
  rms(prec ) = 0.45564E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3151
  1.3151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63809056
  -Hartree energ DENC   =    -33038.12032778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38997356
  PAW double counting   =     16385.70533895   -16389.10984716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43710665
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549301 eV

  energy without entropy =     -215.53549301  energy(sigma->0) =     -215.53549301


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7639: real time    0.7658
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    3.0800: real time    3.0875
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    5.9417: real time    5.9562

 eigenvalue-minimisations  :   165
 total energy-change (2. order) :-0.3579844E-06  (-0.9368043E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706752 magnetization 

 Broyden mixing:
  rms(total) = 0.21080E-03    rms(broyden)= 0.20992E-03
  rms(prec ) = 0.21965E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4432
  0.8783  2.0081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63809056
  -Hartree energ DENC   =    -33038.12102627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39009853
  PAW double counting   =     16385.75789736   -16389.16255516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43638391
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549337 eV

  energy without entropy =     -215.53549337  energy(sigma->0) =     -215.53549337


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7667: real time    0.7685
    SETDIJ:  cpu time    0.4684: real time    0.4695
    EDDIAG:  cpu time    0.7453: real time    0.7471
  RMM-DIIS:  cpu time    2.6760: real time    2.6825
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.5460: real time    5.5596

 eigenvalue-minimisations  :   143
 total energy-change (2. order) :-0.4790163E-06  (-0.3146172E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706183 magnetization 

 Broyden mixing:
  rms(total) = 0.13029E-03    rms(broyden)= 0.12888E-03
  rms(prec ) = 0.14215E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2470
  2.2188  1.0179  0.5044

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63809056
  -Hartree energ DENC   =    -33038.12450987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39016264
  PAW double counting   =     16385.80086059   -16389.20531274
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43317055
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549385 eV

  energy without entropy =     -215.53549385  energy(sigma->0) =     -215.53549385


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    162(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7676: real time    0.7695
    SETDIJ:  cpu time    0.4686: real time    0.4697
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    2.3363: real time    2.3420
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3331: real time    4.3437

 eigenvalue-minimisations  :   116
 total energy-change (2. order) :-0.4937101E-07  (-0.5437858E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706183 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.63809056
  -Hartree energ DENC   =    -33038.12300307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39015453
  PAW double counting   =     16385.80943934   -16389.21399409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43456669
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549390 eV

  energy without entropy =     -215.53549390  energy(sigma->0) =     -215.53549390


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2791       2 -85.2719       3 -85.2756       4 -62.1599       5 -62.1581
       6 -62.2170       7 -62.2191       8 -62.1562       9 -62.1529      10 -62.2119
      11 -62.2146      12 -62.1574      13 -62.1578      14 -62.2093      15 -62.2172
      16 -82.9722      17 -82.9710      18 -82.9355      19 -82.9368      20 -82.9665
      21 -82.9672      22 -82.9304      23 -82.9324      24 -82.9732      25 -82.9673
      26 -82.9289      27 -82.9324
 
 
 
 E-fermi :  -6.0232     XC(G=0):  -0.5940     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4712      2.00000
      4     -48.3145      2.00000
      5     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0605      2.00000
      9     -48.0511      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7725      2.00000
     13     -28.7693      2.00000
     14     -28.7644      2.00000
     15     -28.7615      2.00000
     16     -28.7424      2.00000
     17     -28.7391      2.00000
     18     -28.7360      2.00000
     19     -28.7283      2.00000
     20     -28.7273      2.00000
     21     -28.7257      2.00000
     22     -15.3670      2.00000
     23     -14.8578      2.00000
     24     -14.8549      2.00000
     25     -14.3888      2.00000
     26     -14.2677      2.00000
     27     -14.2639      2.00000
     28     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2064      2.00000
     31     -14.1851      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4631      2.00000
     35     -12.4458      2.00000
     36     -12.2827      2.00000
     37     -12.2809      2.00000
     38     -12.1523      2.00000
     39     -12.1492      2.00000
     40     -12.1463      2.00000
     41     -11.9671      2.00000
     42     -11.9396      2.00000
     43     -11.9340      2.00000
     44     -11.8222      2.00000
     45     -11.8193      2.00000
     46     -11.7692      2.00000
     47     -11.7667      2.00000
     48     -11.7590      2.00000
     49     -11.7443      2.00000
     50     -11.7102      2.00000
     51     -11.6776      2.00000
     52     -11.6760      2.00000
     53     -11.6499      2.00000
     54     -11.5891      2.00000
     55     -11.5786      2.00000
     56     -11.3570      2.00000
     57     -11.3532      2.00000
     58     -11.3352      2.00000
     59     -11.3178      2.00000
     60     -11.2409      2.00000
     61     -11.0916      2.00000
     62     -11.0722      2.00000
     63     -11.0374      2.00000
     64     -11.0365      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6710      2.00000
     68      -9.9770      2.00000
     69      -9.9671      2.00000
     70      -8.2204      2.00000
     71      -8.0976      2.00000
     72      -7.9812      2.00000
     73      -7.9704      2.00000
     74      -7.4812      2.00000
     75      -7.2172      2.00000
     76      -7.2075      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1559      2.00000
     80      -6.1456      2.00000
     81      -6.1167      2.00000
     82      -3.4006      0.00000
     83      -2.8171      0.00000
     84      -2.8112      0.00000
     85      -2.5881      0.00000
     86      -2.2447      0.00000
     87      -2.2090      0.00000
     88      -2.2069      0.00000
     89      -2.0755      0.00000
     90      -1.9621      0.00000
     91      -1.9579      0.00000
     92      -1.8713      0.00000
     93      -1.8601      0.00000
     94      -1.7966      0.00000
     95      -1.7365      0.00000
     96      -1.7290      0.00000
     97      -1.6573      0.00000
     98      -1.6545      0.00000
     99      -1.5719      0.00000
    100      -1.4664      0.00000
    101      -1.3165      0.00000
    102      -1.1909      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.212   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.216  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.216   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.964   1.554   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.8518: real time    0.8539
    FORLOC:  cpu time    0.1435: real time    0.1439
    FORNL :  cpu time    3.5775: real time    3.5862
    STRESS:  cpu time   11.2217: real time   11.2490
    FORCOR:  cpu time    0.9023: real time    0.9045
    FORHAR:  cpu time    0.3170: real time    0.3178
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.36463  7905.84170  6710.42055    48.09377   -19.50253   404.81935
  Hartree 11250.46571 11643.28573 10144.36607    73.21355   -57.71358   725.38471
  E(xc)    -741.38103  -743.56418  -741.59116    -0.17249     0.22498    -2.04111
  Local  -21224.23163-21723.78690-18970.36830  -126.44755    83.94960 -1191.09520
  n-local  -353.30109  -346.99872  -352.76480     0.52948    -0.60526     6.07198
  augment   305.53753   311.35463   306.13176     0.45399    -0.61122     5.34907
  Kinetic  2880.90894  2936.25933  2886.18368     4.34895    -5.72524    51.54925
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79825    -0.76973    -0.78349     0.01970     0.01677     0.03804
  in kB      -0.14854    -0.14323    -0.14579     0.00367     0.00312     0.00708
  external pressure =       -0.15 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.872E+00 0.216E+01 0.688E+00   0.172E-04 0.125E-03 -.291E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.414E-04 -.172E-03 0.393E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.567E-01 -.178E+01   -.616E-04 0.360E-04 -.924E-04
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.460E-04 0.365E-05 0.304E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.324E-04 0.195E-05 -.625E-04
   0.100E+02 0.261E+03 -.122E+02   -.137E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.165E-04 0.419E-04 -.388E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.430E-04 0.169E-04 0.417E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.255E-04 -.128E-04 0.205E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.162E-04 -.122E-04 -.344E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.936E-05 -.286E-04 0.152E-04
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.801E-05 -.282E-04 -.105E-04
   -.250E+03 0.695E+01 0.557E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.981E-04 0.119E-04 0.230E-04
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.550E-04 -.171E-04 -.126E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.491E-04 -.597E-04 -.615E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.994E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.120E-04 0.185E-03 0.183E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.337E-04 -.320E-05 0.142E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.838E-05 -.137E-05 -.558E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.105E-04 0.354E-04 -.512E-04
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   0.116E-04 0.716E-05 0.133E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.207E-04 -.409E-05 0.130E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.381E-06 0.950E-06 -.384E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.557E-05 -.198E-04 -.145E-06
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.544E-05 0.103E-04 -.119E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.372E-04 0.118E-04 -.480E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.236E-04 0.203E-04 -.991E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.518E-04 -.245E-04 -.742E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.288E-03 0.102E-02 0.568E-03
 -----------------------------------------------------------------------------------------------
   0.184E+00 -.140E+01 0.296E+00   0.398E-12 0.114E-12 -.341E-12   -.183E+00 0.140E+01 -.296E+00   -.575E-03 0.114E-02 0.128E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001821     -0.001783     -0.011612
      9.43321     11.41925      9.27415         0.002026     -0.004881     -0.009635
     11.17089     10.08594     11.20853         0.002359     -0.002479     -0.005469
     10.78527      8.42036      8.15802        -0.003405     -0.004701      0.000504
      8.01872      8.65475     10.88428        -0.001172     -0.005050     -0.003150
      9.86849      6.77369     10.15149        -0.004266      0.001874      0.001516
      8.07026      8.11469      8.19945         0.000266     -0.001583      0.003518
     10.86514     11.27777      7.96453         0.000620      0.003926      0.003128
      8.00020     11.50185     10.58801         0.002140      0.003257     -0.000577
      8.16183     11.64147      7.87079         0.002944     -0.002408      0.004667
      9.95015     13.20856      9.68152        -0.006462     -0.000395     -0.004422
     12.55294      9.92499      9.84746        -0.000279     -0.000053      0.004658
      9.73974     10.27033     12.51300         0.006252      0.002677      0.006413
     12.06613     11.59334     11.95741        -0.000418     -0.001958      0.000056
     11.92096      8.63025     12.18368         0.011478     -0.017118      0.017830
     11.54747      8.22380      7.30798         0.000951     -0.001602     -0.000739
      7.14898      8.59676     11.64736        -0.001146     -0.006852      0.002637
     10.13536      5.70649     10.51851        -0.000376     -0.003338     -0.006071
      7.27000      7.83882      7.40687        -0.006529      0.002325     -0.004480
     11.65402     11.33235      7.11781         0.001703      0.003827      0.000180
      7.09587     11.68680     11.28807         0.000868      0.002253      0.003258
      7.39607     11.81042      7.01634         0.001430      0.004914      0.000600
     10.24505     14.30657      9.91004        -0.002546      0.002986     -0.002776
     13.48117      9.83841      9.15970         0.002708     -0.002406      0.003271
      9.00598     10.38922     13.40169        -0.001056      0.003888      0.005035
     12.63335     12.48466     12.43570        -0.001155      0.002131      0.000191
     12.38988      7.76207     12.79339        -0.005115      0.022547     -0.008530
 -----------------------------------------------------------------------------------
    total drift:                                0.000377      0.000154      0.000297


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549390 eV

  energy  without entropy=     -215.53549390  energy(sigma->0) =     -215.53549390
 
 d Force = 0.8090421E-05[ 0.701E-05, 0.917E-05]  d Energy = 0.8409213E-05-0.319E-06
 d Force =-0.7725479E-02[-0.766E-02,-0.779E-02]  d Ewald  =-0.7725487E-02 0.819E-08


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2407: real time    1.2437


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  81/ 81
  Displacement:        1/  2
  Total:             161/162
    WAVPRE:  cpu time    0.3374: real time    0.3400
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2701: real time    0.2708
     LOOP+:  cpu time   47.6347: real time   47.7766


--------------------------------------- Iteration    163(   1)  ---------------------------------------


    POTLOK:  cpu time    0.7704: real time    0.7739
    SETDIJ:  cpu time    0.4691: real time    0.4702
     EDDAV:  cpu time    3.7788: real time    3.7880
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8540: real time    0.8561
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8923: real time    5.9082

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.1050677E-04  (-0.5452294E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709855 magnetization 

 Broyden mixing:
  rms(total) = 0.13676E-02    rms(broyden)= 0.13659E-02
  rms(prec ) = 0.13999E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.06577388
  -Hartree energ DENC   =    -33038.49460498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39250630
  PAW double counting   =     16385.81522604   -16389.21983217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49293793
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548334 eV

  energy without entropy =     -215.53548334  energy(sigma->0) =     -215.53548334


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7720: real time    0.7741
    SETDIJ:  cpu time    0.4687: real time    0.4699
    EDDIAG:  cpu time    0.7447: real time    0.7465
  RMM-DIIS:  cpu time    3.5178: real time    3.5264
    ORTHCH:  cpu time    0.0184: real time    0.0185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.3951: real time    6.4109

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.4902406E-05  (-0.7205718E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709031 magnetization 

 Broyden mixing:
  rms(total) = 0.83497E-03    rms(broyden)= 0.83465E-03
  rms(prec ) = 0.86407E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3813
  1.3813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.06577388
  -Hartree energ DENC   =    -33038.51910561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39327747
  PAW double counting   =     16386.17138494   -16389.57575887
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46944556
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548825 eV

  energy without entropy =     -215.53548825  energy(sigma->0) =     -215.53548825


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7727: real time    0.7746
    SETDIJ:  cpu time    0.4687: real time    0.4698
    EDDIAG:  cpu time    0.7439: real time    0.7457
  RMM-DIIS:  cpu time    3.2249: real time    3.2327
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1024: real time    6.1173

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.2294400E-06  (-0.3328316E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710000 magnetization 

 Broyden mixing:
  rms(total) = 0.38047E-03    rms(broyden)= 0.37994E-03
  rms(prec ) = 0.40421E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4033
  0.8328  1.9739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.06577388
  -Hartree energ DENC   =    -33038.53334430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39396027
  PAW double counting   =     16386.43545203   -16389.84053565
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45517975
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548802 eV

  energy without entropy =     -215.53548802  energy(sigma->0) =     -215.53548802


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7656: real time    0.7675
    SETDIJ:  cpu time    0.4686: real time    0.4698
    EDDIAG:  cpu time    0.7443: real time    0.7461
  RMM-DIIS:  cpu time    3.0240: real time    3.0314
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8531: real time    0.8552
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    5.8957: real time    5.9101

 eigenvalue-minimisations  :   166
 total energy-change (2. order) :-0.1940753E-06  (-0.8223130E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708408 magnetization 

 Broyden mixing:
  rms(total) = 0.21505E-03    rms(broyden)= 0.21419E-03
  rms(prec ) = 0.23735E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2401
  2.2188  0.9411  0.5602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.06577388
  -Hartree energ DENC   =    -33038.55000064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39419427
  PAW double counting   =     16386.60819542   -16390.01280558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43923108
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548821 eV

  energy without entropy =     -215.53548821  energy(sigma->0) =     -215.53548821


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration    163(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7678
    SETDIJ:  cpu time    0.4683: real time    0.4694
    EDDIAG:  cpu time    0.7445: real time    0.7463
  RMM-DIIS:  cpu time    2.4403: real time    2.4463
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4378: real time    4.4486

 eigenvalue-minimisations  :   126
 total energy-change (2. order) : 0.8321149E-07  (-0.1480001E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708408 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.06577388
  -Hartree energ DENC   =    -33038.54829742
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39419367
  PAW double counting   =     16386.64966715   -16390.05463927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44057165
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548813 eV

  energy without entropy =     -215.53548813  energy(sigma->0) =     -215.53548813


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2788       2 -85.2716       3 -85.2751       4 -62.1596       5 -62.1578
       6 -62.2169       7 -62.2188       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      12 -62.1569      13 -62.1575      14 -62.2090      15 -62.2174
      16 -82.9720      17 -82.9708      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9670      22 -82.9302      23 -82.9321      24 -82.9728      25 -82.9671
      26 -82.9286      27 -82.9363
 
 
 
 E-fermi :  -6.0224     XC(G=0):  -0.5942     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4708      2.00000
      4     -48.3141      2.00000
      5     -48.3111      2.00000
      6     -48.2552      2.00000
      7     -48.1893      2.00000
      8     -48.0601      2.00000
      9     -48.0507      2.00000
     10     -28.8822      2.00000
     11     -28.8768      2.00000
     12     -28.7724      2.00000
     13     -28.7693      2.00000
     14     -28.7642      2.00000
     15     -28.7612      2.00000
     16     -28.7458      2.00000
     17     -28.7397      2.00000
     18     -28.7358      2.00000
     19     -28.7317      2.00000
     20     -28.7280      2.00000
     21     -28.7256      2.00000
     22     -15.3667      2.00000
     23     -14.8576      2.00000
     24     -14.8545      2.00000
     25     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2636      2.00000
     28     -14.2604      2.00000
     29     -14.2085      2.00000
     30     -14.2061      2.00000
     31     -14.1849      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4628      2.00000
     35     -12.4456      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1522      2.00000
     39     -12.1493      2.00000
     40     -12.1461      2.00000
     41     -11.9675      2.00000
     42     -11.9395      2.00000
     43     -11.9340      2.00000
     44     -11.8221      2.00000
     45     -11.8202      2.00000
     46     -11.7692      2.00000
     47     -11.7672      2.00000
     48     -11.7593      2.00000
     49     -11.7450      2.00000
     50     -11.7103      2.00000
     51     -11.6780      2.00000
     52     -11.6760      2.00000
     53     -11.6504      2.00000
     54     -11.5893      2.00000
     55     -11.5791      2.00000
     56     -11.3569      2.00000
     57     -11.3545      2.00000
     58     -11.3358      2.00000
     59     -11.3184      2.00000
     60     -11.2420      2.00000
     61     -11.0918      2.00000
     62     -11.0721      2.00000
     63     -11.0376      2.00000
     64     -11.0365      2.00000
     65     -10.9304      2.00000
     66     -10.9257      2.00000
     67     -10.6709      2.00000
     68      -9.9767      2.00000
     69      -9.9669      2.00000
     70      -8.2201      2.00000
     71      -8.0974      2.00000
     72      -7.9809      2.00000
     73      -7.9701      2.00000
     74      -7.4809      2.00000
     75      -7.2169      2.00000
     76      -7.2072      2.00000
     77      -7.0218      2.00000
     78      -7.0187      2.00000
     79      -6.1556      2.00000
     80      -6.1452      2.00000
     81      -6.1165      2.00000
     82      -3.4000      0.00000
     83      -2.8168      0.00000
     84      -2.8106      0.00000
     85      -2.5878      0.00000
     86      -2.2440      0.00000
     87      -2.2088      0.00000
     88      -2.2066      0.00000
     89      -2.0752      0.00000
     90      -1.9617      0.00000
     91      -1.9568      0.00000
     92      -1.8706      0.00000
     93      -1.8598      0.00000
     94      -1.7961      0.00000
     95      -1.7357      0.00000
     96      -1.7285      0.00000
     97      -1.6570      0.00000
     98      -1.6540      0.00000
     99      -1.5710      0.00000
    100      -1.4658      0.00000
    101      -1.3161      0.00000
    102      -1.1901      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.897  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.384   0.255  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.284   0.305   0.237   0.488   0.444  -0.277  -0.335  -0.247  -0.491  -0.436
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.241   0.280   0.211   0.507   0.394  -0.270  -0.274  -0.200  -0.506  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.241   2.158   1.043   0.583   0.958   1.217  -1.931  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.619   0.994   0.147   1.886  -1.225  -2.530  -1.265  -0.167  -2.480
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.583   0.994   2.163  -0.654   1.819  -0.822  -1.262  -2.125   0.963  -2.257
  0.014   0.036   0.035   0.307   0.488   0.507   0.958   0.147  -0.654   8.271  -1.269  -1.270  -0.175   0.968 -10.163   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.223
  0.009  -0.014  -0.032   0.270  -0.277  -0.270  -1.931  -1.225  -0.822  -1.270  -1.532   3.157   1.357   1.000   1.488   1.760
  0.015  -0.036  -0.014   0.384  -0.335  -0.274  -1.226  -2.530  -1.262  -0.175  -2.475   1.357   3.856   1.458   0.172   2.913
  0.022  -0.020  -0.007   0.255  -0.247  -0.200  -0.824  -1.265  -2.125   0.968  -2.258   1.000   1.458   3.498  -1.217   2.581
 -0.013  -0.032  -0.031  -0.295  -0.491  -0.506  -1.260  -0.167   0.963 -10.163   1.844   1.488   0.172  -1.217  13.030  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.257   1.853  -5.223   1.760   2.913   2.581  -2.316   7.046
  0.005   0.002   0.002  -0.163  -0.052  -0.066   0.450   0.321  -0.390   0.431  -0.597  -0.307  -0.205   0.282  -0.380   0.443
  0.001   0.000   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.531   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 
    CHARGE:  cpu time    0.8498: real time    0.8519
    FORLOC:  cpu time    0.1438: real time    0.1442
    FORNL :  cpu time    3.5760: real time    3.5847
    STRESS:  cpu time   11.1621: real time   11.1892
    FORCOR:  cpu time    0.9024: real time    0.9046
    FORHAR:  cpu time    0.3167: real time    0.3175
    MIXING:  cpu time    0.0216: real time    0.0216
    OFIELD:  cpu time    0.0000: real time    0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    16.83869    16.83869    16.83869
  Ewald    7864.66161  7906.34178  6710.05118    47.88775   -19.42692   404.78732
  Hartree 11250.76994 11643.64142 10144.14881    73.13673   -57.60873   725.32427
  E(xc)    -741.38510  -743.56782  -741.59608    -0.17284     0.22522    -2.04124
  Local  -21224.82777-21724.60043-18969.79440  -126.19277    83.75325 -1190.99392
  n-local  -353.30799  -347.01137  -352.76831     0.53406    -0.60305     6.07120
  augment   305.53755   311.35375   306.13263     0.45481    -0.61097     5.34898
  Kinetic  2880.92653  2936.27199  2886.22256     4.35113    -5.73848    51.55626
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78654    -0.73199    -0.76492    -0.00113    -0.00967     0.05289
  in kB      -0.14636    -0.13621    -0.14234    -0.00021    -0.00180     0.00984
  external pressure =       -0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     8610.00
      direct lattice vectors                 reciprocal lattice vectors
    20.000000000  0.000000000  0.000000000     0.050000000  0.000000000  0.000000000
     0.000000000 20.500000000  0.000000000     0.000000000  0.048780488  0.000000000
     0.000000000  0.000000000 21.000000000     0.000000000  0.000000000  0.047619048

  length of vectors
    20.000000000 20.500000000 21.000000000     0.050000000  0.048780488  0.047619048


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.244E+03 0.594E+03 0.198E+03   -.245E+03 -.596E+03 -.199E+03   0.871E+00 0.216E+01 0.687E+00   0.176E-03 -.207E-03 0.264E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.508E-04 -.148E-03 0.962E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.555E-01 -.178E+01   0.982E-03 -.882E-03 0.122E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.316E-04 -.864E-04 0.154E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.145E-03 -.107E-03 0.903E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.260E-03 -.761E-04 0.316E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.701E-04 -.381E-04 0.819E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.132E-03 -.103E-05 0.131E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.155E-03 -.333E-04 -.964E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.131E-03 -.317E-04 0.150E-03
   0.359E+01 -.261E+03 0.257E+02   -.774E+01 0.245E+03 -.290E+02   0.414E+01 0.156E+02 0.321E+01   -.279E-04 -.179E-03 -.506E-05
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.271E-03 -.301E-03 0.227E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.125E-03 -.261E-03 0.356E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.341E-03 -.908E-04 0.400E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.172E+03   0.668E+01 -.123E+02 0.867E+01   0.737E-03 -.111E-02 0.576E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.112E-03 -.158E-03 0.690E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.991E-04 -.172E-03 0.195E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.436E-03 -.391E-04 0.530E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.143E+02 0.414E+02   -.366E-04 -.844E-04 -.272E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.113E-04 0.265E-04 -.541E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.311E-04 0.189E-04 0.453E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.769E-04 0.437E-04 -.887E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.226E-04 0.704E-04 0.313E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.186E-03 -.314E-03 0.364E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.284E-03 -.335E-03 0.329E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.217E-03 -.309E-03 0.309E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.245E+02 0.454E+02 -.318E+02   -.313E-04 0.644E-03 -.175E-02
 -----------------------------------------------------------------------------------------------
   0.204E+00 -.144E+01 0.281E+00   0.227E-12 0.114E-12 -.398E-12   -.208E+00 0.144E+01 -.285E+00   0.451E-02 -.416E-02 0.391E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001796     -0.002254     -0.011504
      9.43321     11.41925      9.27415         0.002070     -0.004763     -0.009774
     11.17089     10.08594     11.20853         0.000873      0.000543     -0.006087
     10.78527      8.42036      8.15802        -0.003450     -0.004592      0.000726
      8.01872      8.65475     10.88428        -0.000922     -0.004962     -0.003223
      9.86849      6.77369     10.15149        -0.004356      0.002349      0.001388
      8.07026      8.11469      8.19945         0.000271     -0.001433      0.003511
     10.86514     11.27777      7.96453         0.000553      0.003910      0.003305
      8.00020     11.50185     10.58801         0.002332      0.003223     -0.000645
      8.16183     11.64147      7.87079         0.002976     -0.002458      0.004817
      9.95015     13.20856      9.68152        -0.006434     -0.000665     -0.004363
     12.55294      9.92499      9.84746        -0.000869     -0.000303      0.005406
      9.73974     10.27033     12.51300         0.006403      0.002603      0.006096
     12.06613     11.59334     11.95741        -0.000401     -0.002466     -0.000024
     11.92096      8.63025     12.18368        -0.008224      0.019618     -0.011187
     11.54747      8.22380      7.30798         0.001037     -0.001637     -0.000851
      7.14898      8.59676     11.64736        -0.001304     -0.006871      0.002755
     10.13536      5.70649     10.51851        -0.000306     -0.003622     -0.005966
      7.27000      7.83882      7.40687        -0.006616      0.002247     -0.004545
     11.65402     11.33235      7.11781         0.001783      0.003828      0.000125
      7.09587     11.68680     11.28807         0.000758      0.002279      0.003346
      7.39607     11.81042      7.01634         0.001361      0.004932      0.000501
     10.24505     14.30657      9.91004        -0.002528      0.003158     -0.002756
     13.48117      9.83841      9.15970         0.003100     -0.002369      0.002914
      9.00598     10.38922     13.40169        -0.001251      0.003942      0.005267
     12.63335     12.48466     12.43570        -0.001104      0.002392      0.000246
     12.38988      7.76207     12.79239         0.016043     -0.016627      0.020523
 -----------------------------------------------------------------------------------
    total drift:                                0.000232      0.000160     -0.000187


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548813 eV

  energy  without entropy=     -215.53548813  energy(sigma->0) =     -215.53548813
 
 d Force =-0.5996403E-05[-0.205E-04, 0.853E-05]  d Energy =-0.5772308E-05-0.224E-06
 d Force =-0.4276833E+00[-0.428E+00,-0.428E+00]  d Ewald  =-0.4276833E+00 0.447E-07


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    1.2356: real time    1.2386


--------------------------------------------------------------------------------------------------------


 Finite differences progress:
  Degree of freedom:  81/ 81
  Displacement:        2/  2
  Total:             162/162
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               1X          1Y          1Z          2X          2Y          2Z          3X          3Y          3Z          4X          4Y          4Z          5X          5Y          5Z          6X          6Y          6Z          7X          7Y          7Z          8X          8Y          8Z          9X          9Y          9Z         10X         10Y         10Z         11X         11Y         11Z         12X         12Y         12Z         13X         13Y         13Z         14X         14Y         14Z         15X         15Y         15Z         16X         16Y         16Z         17X         17Y         17Z         18X         18Y         18Z         19X         19Y         19Z         20X         20Y         20Z         21X         21Y         21Z         22X         22Y         22Z         23X         23Y         23Z         24X         24Y         24Z         25X         25Y         25Z         26X         26Y         26Z         27X         27Y         27Z 
  1X   -32.911509    0.013164   -0.724631    0.709478    0.237578   -0.109426    1.223894    0.157847    0.368611    6.397919   -0.674539    0.018410    6.374608    0.396096    0.786781    5.152646   -0.724642    0.378848    7.368196    1.268890    2.455587   -0.001944    0.009804   -0.029880    0.542679   -0.016420   -0.380158    0.314023   -0.271142    0.290693   -0.253390   -0.055215    0.292725    0.234278   -0.061610   -0.044610    0.377456   -0.030711   -0.279626    0.020385    0.246023    0.587371   -0.026068    0.390673   -0.143145    1.625526   -0.435548   -3.873811    2.070805   -0.166775   -4.042136   -0.961879   -1.860644    0.514970    2.464212    1.204059    3.749014   -0.013360   -0.106083    0.042616   -0.348147    0.153981    0.294851   -0.254572    0.192945   -0.307087    0.137443    0.082329   -0.088342   -0.250796   -0.056355    0.072950   -0.142742    0.075761    0.273334    0.165513    0.166846   -0.091477   -0.014656   -0.136312   -0.012430
  1Y    -0.083770  -32.961167    0.001877   -0.281732    1.769709   -0.337633    0.645964    0.842867    0.643115    0.480973    6.452969   -0.714680   -0.781660    6.488271    0.430329   -0.798524   10.470323   -1.282363    1.392412    5.908771    1.306036   -0.407398    0.055895    0.287166    0.259844    0.015395   -0.356738    0.678118   -0.032549    0.749150    0.005397    0.752774   -0.139825   -0.493378    0.062613    0.460908    0.417396   -0.050446   -0.395172    0.230126    0.220228    0.160279   -0.529344    0.682994   -0.628193   -0.715128   -2.104014    0.774694    0.178115   -2.180458   -0.068369   -1.771626    4.936836   -2.384815    1.173752   -1.264680    1.186979    0.167922   -0.031883   -0.188797   -0.152520   -0.018159    0.113006   -0.354171   -0.010276   -0.385378    0.168404    0.339097    0.196253    0.313084   -0.067619   -0.270135   -0.244187    0.005533    0.250692    0.123568    0.278792    0.117293    0.378363   -0.561818    0.474319
  1Z    -0.666951   -0.058562  -32.054862   -0.047217    0.177546    0.620682    0.316601    0.115426    1.022836    0.681967    0.392443    6.575206   -0.184967   -0.699877    6.618774    0.425607   -1.451434    5.343310    2.585116    1.296280    7.342317   -0.414747   -0.005931    0.479586   -0.041536   -0.043388    0.000714    0.218811   -0.276080    0.297383    0.270342   -0.186854   -0.228500   -0.235320    0.037970    0.298445   -0.145995   -0.040419    0.282186    0.575648    0.207501    0.035045   -0.020679    0.300461   -0.021526   -3.902650    0.501863    1.670480   -3.770152    0.305164    1.362880    0.463776   -2.118323   -0.678287    3.564475    1.180411    2.180160    0.342251    0.105752   -0.376792    0.063102   -0.097608   -0.046672   -0.260845    0.192750   -0.334405   -0.084576    0.082527    0.070352    0.250097    0.016151   -0.129451    0.140398   -0.079753   -0.311836   -0.040303    0.189980    0.095185   -0.082254   -0.043996   -0.113212
  2X     0.695911   -0.118400    0.067798  -31.647441   -0.116832   -0.712586    0.894691   -0.094019    0.278170    0.089366    0.009655   -0.130026    0.491697   -0.029631   -0.382078   -0.214305   -0.056341    0.358002    0.104754    0.246614    0.059130    6.596353    0.747815   -0.300849    6.601591   -0.393303    0.736770    7.216348   -0.912301    2.761137    5.093942    1.021222    0.232322    0.312875    0.041765   -0.125622    0.363558   -0.073812   -0.189033   -0.028797   -0.385447   -0.020202    0.095344   -0.161231    0.643737   -0.074308    0.131244    0.095263   -0.442179   -0.106451    0.387820    0.084409   -0.061387   -0.065886   -0.272709   -0.207289   -0.212373    1.575149   -0.272317   -3.680260    2.039073   -0.429348   -3.876827    1.857426   -0.623224    3.541756   -0.934183    1.860913    0.291187   -0.308393    0.076627    0.105903   -0.193503    0.010486    0.254917   -0.067719    0.116780   -0.059851    0.071048   -0.221787   -0.058322
  2Y     0.238804    1.757668    0.196375   -0.256192  -32.829509    0.063022   -0.520947    0.874239   -0.618582    0.270628    0.058229   -0.119866   -0.179828    0.080433    0.298804    0.030455    0.905022   -0.136602   -0.595001   -0.077033   -0.599316   -0.451084    6.529819    0.806079    0.683575    6.500384   -0.340447   -1.182131    5.726409   -1.400826    1.025417   10.720104    0.636878    0.359692   -0.077479   -0.370999   -0.473421    0.041664    0.417397    0.563833    0.491906    0.546942   -0.180254    0.296870   -0.273434   -0.088696   -0.036210    0.089182    0.152916   -0.046064   -0.143086   -0.190404    0.258355   -0.185173    0.318428   -0.030231    0.320659    0.129169   -2.201417   -0.182610   -0.655521   -2.178786    0.599204   -0.496182   -1.608996   -0.545117    1.970935    5.254061    1.525874   -0.253293    0.005708    0.220427    0.305471   -0.076487   -0.300699   -0.451519   -0.523715   -0.412802   -0.074852    0.185055   -0.091284
  2Z    -0.038743   -0.224988    0.685640   -0.645850   -0.167724  -32.112193    0.340789   -0.132908    1.165172   -0.448604    0.021856    0.540739   -0.007288   -0.017403   -0.038922    0.298578   -0.100006   -0.238515    0.290239    0.320007    0.320139    0.667772   -0.387258    6.601984   -0.083921    0.667843    6.483472    2.818683   -1.087965    7.994361    0.172203    0.337387    4.977663   -0.325991    0.036738    0.348686   -0.055897    0.107847    0.153107   -0.140677   -0.463079   -0.052911    0.660928   -0.271471    0.132667    0.330499   -0.134696   -0.386104    0.040985    0.114478   -0.067266   -0.066985   -0.042499    0.113757   -0.319681   -0.236350   -0.327530   -4.026778    0.255101    1.562787   -3.717247    0.373108    0.959389    3.640545   -0.655119    2.679432    0.323261    1.720163   -1.134180    0.318176   -0.057602   -0.186294    0.062005    0.031685   -0.255242    0.009471    0.191153   -0.039085   -0.096470   -0.198299    0.119244
  3X     1.124779    0.525579    0.332428    1.011233   -0.546679    0.129525  -32.085132   -0.137157   -0.613558    0.485803   -0.035399   -0.476291   -0.030425    0.104433   -0.038544    0.123052   -0.594385    0.150068    0.097584    0.300453    0.654812    0.599710   -0.054101   -0.472626    0.080178   -0.105120   -0.041448   -0.029142   -0.150437    0.561763    0.177854    0.625796    0.099357    6.218099    0.108374    0.969060    6.395314   -0.023400   -1.007459    6.726727    2.202562    1.687903    6.194807   -1.841182    1.718884   -0.332153    0.103833    0.445968   -0.133790   -0.060847   -0.020619   -0.112383    0.440345   -0.129055    0.263797   -0.031002    0.091133   -0.357135   -0.069708    0.491183   -0.221414    0.097801    0.054911    0.336557   -0.007054    0.227912   -0.124200   -0.398524   -0.037207    2.219482   -0.484819   -4.010528    1.408514   -0.500850   -3.509400    0.209609    2.856458    1.293004   -0.247324   -2.324968    1.448823
  3Y     0.178670    0.971906    0.134318   -0.068625    0.808928   -0.134026   -0.245854  -32.528495    0.204949   -0.153036    0.092203    0.145113    0.092030    0.070355   -0.095714    0.218372    0.098363    0.217947    0.248400    0.319306    0.195495    0.129844    0.083068   -0.150238   -0.206109    0.099275    0.169211   -0.269675    0.213274   -0.312950   -0.139328    0.195510   -0.163106   -0.093294    6.916229   -0.018154    0.070837    6.901872    0.115840    1.988854    7.658081    1.701910   -1.872292    7.681663   -2.383901    0.143913   -0.055656   -0.140980   -0.105341   -0.025012    0.083771   -0.065530   -0.376457   -0.034948    0.093742   -0.081645    0.121341   -0.086031   -0.034636    0.122586    0.153041   -0.055478   -0.134997   -0.059049   -0.074423   -0.049235    0.041113   -0.406162    0.077084   -0.296702   -2.234786    0.377198   -0.412680   -2.222848    0.370709    2.962196    3.211404    2.496901   -2.247465    2.774161   -2.916123
  3Z     0.350879    0.571739    1.017387    0.359915   -0.614068    1.223083   -0.594919    0.047368  -32.148582    0.018754    0.073739   -0.070216   -0.495304    0.040218    0.507905    0.077568   -0.714582    0.177365    0.642326    0.206744    0.088273    0.017661   -0.108945   -0.066121   -0.555739    0.046621    0.456731    0.628694   -0.268879    0.092902    0.176075    0.704085    0.159232   -0.862648    0.000054    6.338654    0.917178   -0.045562    6.285735    1.653246    1.800294    6.341219    1.795624   -2.473417    7.075788   -0.042139   -0.075928   -0.115659    0.421062    0.047032   -0.332242   -0.102108    0.512353   -0.180174    0.078916   -0.003510    0.247734   -0.040271    0.059705   -0.131058    0.462127   -0.115741   -0.284962    0.076888    0.051621    0.272769   -0.109860   -0.437155   -0.112769   -3.554158    0.424194    1.055227   -4.093338    0.583817    1.867278    1.371715    2.568931   -0.242195    1.401854   -2.880726    0.476699
  4X     6.183037    0.498231    0.728887    0.002160    0.325658   -0.481622    0.694184   -0.080240   -0.137583  -54.617010    9.763523   49.356803    2.290691   -0.513276   -3.933270   -0.763517    1.255695   -1.508703    2.723102    0.251765    0.037419   -0.823584   -0.073406    0.867746    0.110418   -0.272937   -0.219540    0.072241   -0.404699    0.161167    0.192162    0.095558    0.198733   -0.816010    0.266983    0.853174   -0.004807   -0.128756   -0.308252   -0.256818   -0.212083   -0.199794   -0.255801    0.278865   -0.205682   44.806047  -10.448492  -45.423601   -0.110034    0.018770    0.573861    0.239010   -0.801801    0.637584   -1.171587   -0.259476   -0.500152    0.570833    0.062206   -0.637285   -0.111101    0.079428    0.146789   -0.062791    0.090785   -0.147661    0.043971    0.210591   -0.033589    0.746847    0.006907   -0.363597   -0.035239    0.041465    0.246988    0.192275    0.161344    0.135168    0.161318   -0.212606    0.156013
  4Y    -0.547547    5.916420    0.025126    0.032166    0.068627    0.134354   -0.146001    0.129011    0.060310   10.316345  -11.946749  -11.639877   -0.039856   -1.402282    0.151265    0.595488    0.255830   -1.478023    0.681992   -1.016649    0.292763    0.313756    0.467048   -0.394551   -0.348999    0.092585    0.225692   -0.402838    0.150942   -0.397219    0.104772    0.099484    0.158579    0.584698   -0.008297   -0.123053   -0.064858   -0.078890    0.341846    0.040301    0.281729    0.025500    0.066644   -0.384892    0.148879  -10.702269    6.782849   11.900239   -0.243488    0.338194    0.158871   -0.034258   -0.209327    0.311065   -0.132958    0.241783   -0.087219   -0.112825    0.242973    0.147820    0.198186   -0.032620   -0.131984    0.209750   -0.022685    0.263897   -0.102798   -0.193725   -0.065689   -0.168379    0.105187    0.247222    0.069201    0.024891   -0.155706   -0.069934   -0.142175   -0.020961   -0.096291    0.240737   -0.099147
  4Z    -0.036975   -0.781295    6.370640   -0.064588   -0.254749    0.579302   -0.568190    0.137239   -0.041916   49.402236  -11.171142  -63.222011   -3.640543    0.595512    2.133964   -0.853246   -1.573710    1.068345   -0.832404    0.087995   -1.335469    0.864157    0.037897   -1.094383   -0.256254    0.292860    0.029321   -0.188574    0.109755   -0.277975   -0.011303    0.123993   -0.054176    1.217152    0.052236   -0.644872   -0.151908    0.191367    0.388094    0.040810   -0.083564    0.029374    0.428919   -0.183850    0.463921  -45.263095   11.667250   54.537076    0.407218   -0.061891    0.037729    0.123172    0.974646   -0.487567    0.645852    0.088832    0.515365   -0.697363   -0.047035    0.781566    0.204937   -0.094870   -0.093050    0.192530   -0.040841    0.284073   -0.075691   -0.216124    0.011268   -0.640448    0.165931    0.612710    0.192264   -0.054951   -0.275085   -0.216727   -0.221016   -0.116374   -0.221937    0.259525   -0.199870
  5X     6.460411   -0.767394   -0.200796    0.546138   -0.271223   -0.030371   -0.046579    0.098009   -0.558250    2.300739   -0.085041   -3.714469  -65.304750   -2.351633   50.230382    0.779854   -1.684721   -0.616762   -1.285584    0.040623   -0.740386    0.071249    0.255320   -0.278847   -1.227790    0.251521    0.842981   -0.272098    0.120229   -0.222850   -0.054638    0.126689   -0.002954    0.421117    0.100907   -0.161058   -0.745294    0.281611    1.268295    0.041976   -0.011806    0.074754    0.434289   -0.288499    0.541910    0.077723   -0.000206    0.326736   56.624717    3.514380  -46.146129   -0.383573    1.033348    0.022039    0.504881    0.128230    0.632168   -0.126471   -0.089025    0.202499    0.888576   -0.158313   -0.670787    0.255045   -0.051482    0.236204   -0.020949   -0.240870   -0.053064   -0.302574   -0.001313    0.174326    0.718482    0.012173   -0.690270   -0.165663   -0.258465   -0.186779   -0.189236    0.296950   -0.278522
  5Y     0.159746    6.261234   -0.444558    0.066098    0.064240    0.027585    0.035096    0.127295   -0.040762   -0.423699   -1.387259    0.551099   -2.576480   -9.902620    1.946436   -1.557656    0.465462    0.550015    0.164990   -0.994103    0.868996    0.231325    0.033448   -0.314384   -0.077588    0.467041   -0.001104   -0.299531    0.085116   -0.421774    0.173767    0.099676    0.136471    0.290153   -0.142746   -0.044751    0.121440    0.061784    0.294662    0.058021    0.265236   -0.016448    0.086539   -0.343693    0.076018    0.190544    0.317093   -0.282969    3.361049    4.299300   -2.939493    0.356179   -0.302853    0.004256   -0.104505    0.233922   -0.259411   -0.157125    0.008191    0.194679   -0.067579    0.231878    0.037781    0.226110   -0.008302    0.220887   -0.076308   -0.174796   -0.102205   -0.157072    0.069204    0.082054    0.069412    0.068729    0.039731   -0.032104   -0.132235   -0.042688   -0.060819    0.229759   -0.120125
  5Z     0.669632    0.354602    6.297339   -0.422718    0.270946    0.021764   -0.023989   -0.065303    0.502677   -3.921382    0.147947    2.134412   50.479993    1.694608  -54.632258   -1.214062    1.169238   -0.928590   -0.063654    0.560342    2.555034   -0.234825   -0.203649    0.107531    0.877528   -0.226633   -0.724867    0.154240   -0.374688    0.164194    0.167005    0.114696    0.145674   -0.198813   -0.065914   -0.117766    0.899663    0.108896   -0.800188   -0.077965    0.050378   -0.123274   -0.047537    0.063814   -0.138923    0.560089   -0.069339   -0.093742  -46.707872   -3.042746   45.081273    0.511542   -0.809407    0.309929   -0.492577   -0.347857   -1.138746    0.154849    0.067934   -0.113640   -0.621401    0.127994    0.482137   -0.148463    0.100501   -0.104745   -0.012740    0.216614    0.045212    0.116548    0.023414    0.027010   -0.497460    0.167495    0.801744    0.050372    0.066598    0.117583    0.043998   -0.100480    0.123226
  6X     4.955016   -0.849188    0.188295   -0.238441    0.064132    0.298361    0.227048    0.259196    0.163573   -0.658361    0.650418   -0.917285    0.893350   -1.572661   -1.276043  -13.472866   22.286826   -7.180986    0.876593   -0.899461    1.767418    0.074093   -0.108480    0.097697   -0.024694   -0.099786    0.167631   -0.012322    0.138726   -0.007562    0.051368   -0.195366   -0.207053   -0.135248    0.101074   -0.013908   -0.142250    0.059588   -0.063772   -0.037651   -0.231598    0.007679   -0.037092    0.355735   -0.072768    0.114284   -0.119657    0.241548   -0.557306    0.284200    0.588035    8.288961  -20.034710    6.940661   -0.654686    0.067182   -0.853691    0.052304    0.065362   -0.056715    0.077140   -0.006590   -0.062475    0.079424   -0.085585    0.082113   -0.019253    0.032641    0.068536    0.101327   -0.025441   -0.009217    0.099465   -0.021640   -0.012132    0.002689    0.033494   -0.008589    0.097107   -0.148411    0.130648
  6Y    -0.783865   10.645607   -1.228379    0.051114    0.837334   -0.105474   -0.735536    0.186791   -0.784226    1.116740    0.011990   -1.488701   -1.612849    0.423196    1.098735   22.221948  -94.283733   30.312526   -1.876838   -0.222805   -1.969497    0.051253   -0.035480   -0.135933   -0.129223   -0.022746    0.030091   -0.163211    0.092071   -0.191286    0.131836    0.219878    0.155393    0.678316    0.221072   -0.166377   -0.150810    0.316928    0.605556    0.185960   -0.119896    0.201100    0.722688   -0.856306    0.857307   -0.633857    0.077428    0.824328    0.870904   -0.099091   -0.643153  -19.869997   82.459769  -27.269544    0.673164   -0.116452    0.711503   -0.023991    0.046625    0.053925    0.051571    0.050781   -0.015771    0.136436   -0.011059    0.145516   -0.094406   -0.214699   -0.105213   -0.416172   -0.002080    0.236472    0.241416   -0.082322   -0.385619   -0.243282   -0.193090   -0.231313   -0.399308    0.670288   -0.511967
  6Z     0.310010   -1.492375    5.125435    0.297538   -0.095351   -0.186465    0.243826    0.255156    0.274348   -1.401365   -1.372928    0.996442   -0.668440    0.640551   -0.883517   -7.203708   30.383749  -18.395473    1.859447   -0.964718    1.246451    0.135236   -0.099249    0.009819    0.058607   -0.060564    0.100572   -0.001469    0.151183   -0.016149   -0.254792   -0.182239    0.018680   -0.102704    0.048128   -0.151816   -0.051118    0.068061   -0.171385   -0.013905   -0.128688   -0.000852   -0.094424    0.387300   -0.144022    0.539398    0.172053   -0.508915    0.162328   -0.138525    0.158635    6.916940  -27.494824   12.755938   -0.859695    0.133816   -0.715590   -0.065518   -0.008950    0.044927   -0.034022    0.063149    0.004529    0.067603   -0.075787    0.103740    0.061023    0.027159   -0.011950    0.006341   -0.017834    0.057802   -0.020193   -0.002251    0.115993   -0.014833    0.020208    0.003611    0.127889   -0.216232    0.169214
  7X     7.510108    1.509112    2.622521    0.241220   -0.609644    0.266839    0.141372    0.285808    0.670765    2.528242    0.540235   -0.656319   -1.186551    0.119146   -0.135373    0.870339   -1.832842    1.786601  -57.152155  -16.488041  -48.344176    0.164425    0.296966   -0.183621   -0.291263    0.299018    0.208211   -0.537158    0.187868   -0.596000   -0.040072    0.056233   -0.034807    0.001033   -0.031729    0.125633    0.041767   -0.050315    0.078209    0.136350    0.078289   -0.157665   -0.034696    0.015883   -0.027124   -1.006669    0.034177    0.651644    0.469803    0.007815   -0.205885   -0.411525    0.844829   -0.721927   47.923345   15.305573   44.236824   -0.130612   -0.068534    0.184800    0.298050   -0.120917   -0.192672    0.390761   -0.135806    0.438648    0.000770   -0.197226    0.001978    0.066471    0.033287   -0.000319    0.038640   -0.008577   -0.067398   -0.071397   -0.106197    0.030529    0.039401    0.035588    0.020086
  7Y     1.115715    5.664461    1.092718    0.379365   -0.017696    0.408623    0.229140    0.433456    0.145721    0.326177   -1.072786    0.056801    0.046662   -0.977142    0.618423   -0.952270   -0.070142   -1.043897  -16.397143  -12.754876  -16.321652    0.452180    0.147826   -0.186185   -0.193369    0.232538    0.406693   -0.347772    0.293494   -0.408773   -0.072320    0.207095   -0.099369    0.099034   -0.059507   -0.208584   -0.211858   -0.028356    0.083508    0.070933   -0.027984    0.097167    0.227165   -0.143745    0.246424   -0.242007    0.224438    0.134928    0.137152    0.172736   -0.302346    0.268802   -0.419803    0.326157   15.006268    8.466665   14.889216   -0.186956   -0.021678    0.170527    0.187827   -0.061919   -0.172914    0.181046   -0.043594    0.196055   -0.008784   -0.275120    0.007568   -0.003016    0.044303    0.095138    0.095895    0.035297    0.006548   -0.091719   -0.111181   -0.091884   -0.116147    0.163222   -0.146611
  7Z     2.654846    1.387709    7.305669    0.205575   -0.620745    0.326088    0.613546    0.231578    0.097752   -0.119087    0.141586   -1.184079   -0.652679    0.904135    2.421314    1.738664   -1.900956    1.199311  -48.337845  -16.499503  -56.242669    0.235710    0.255169   -0.326020   -0.235182    0.336491    0.118499   -0.565109    0.165672   -0.626478   -0.018244    0.128740   -0.039750    0.104119   -0.070632    0.030339    0.092386   -0.048625    0.060291   -0.079779    0.262317    0.155485   -0.010718   -0.089542   -0.011363   -0.236932    0.030056    0.492308    0.690870   -0.127465   -1.016039   -0.644574    0.885144   -0.560587   44.276414   15.187295   47.137858   -0.218207   -0.076984    0.282923    0.203691   -0.094717   -0.115101    0.380252   -0.125267    0.431790   -0.014159   -0.213068    0.016794   -0.067895    0.012466    0.025330   -0.009313    0.045953    0.055737   -0.006629   -0.154311   -0.068933    0.020277    0.047503    0.033531
  8X    -0.039516   -0.426845   -0.574064    6.223263   -0.407006    0.771573    0.588570    0.090713    0.013334   -0.830512    0.237204    0.906784    0.120213    0.216006   -0.242373    0.133962    0.035180    0.163722    0.121288    0.413174    0.105994  -58.028072   -1.642951   50.755538    2.504845   -0.155648   -3.902651    2.740103   -0.318942    0.223473   -0.758644   -1.414710   -1.344216   -0.876166   -0.076226    0.900950   -0.118179    0.079305   -0.224343   -0.144634   -0.006297   -0.072713   -0.115555   -0.129535   -0.057550    0.539465   -0.145692   -0.631489   -0.077843   -0.068071    0.112478    0.041787   -0.200879   -0.013105   -0.017587   -0.110914   -0.107262   47.925455    2.968737  -47.005994   -0.122178    0.067937    0.550322   -1.192414    0.192392   -0.614640    0.243006    0.890840    0.532536    0.882969   -0.126548   -0.496374    0.007035   -0.007859    0.134971    0.124779    0.090246    0.051414    0.124559   -0.043609    0.063686
  8Y    -0.013266    0.034021   -0.073553    0.441440    6.325484   -0.249408    0.035634    0.127400   -0.041606   -0.053794    0.461740    0.056461    0.324476    0.029177   -0.238269   -0.120588    0.083526   -0.164467    0.418531    0.171406    0.333322   -1.862755   -9.840830    2.349680   -0.573545   -1.420068    0.384389   -0.661484   -1.119557   -0.155017   -0.714782    0.542571    1.493553   -0.276145    0.014002   -0.085841    0.070694   -0.171233   -0.250925   -0.033323   -0.306425   -0.044886   -0.002179    0.237819   -0.062927   -0.054488    0.240438    0.043104   -0.189881    0.019160    0.152130    0.102402   -0.165466    0.091368   -0.206399   -0.042531   -0.232798    2.829107    4.288149   -3.052040    0.288508    0.344031   -0.132851    0.182787    0.274411    0.068136    0.032540   -0.339467   -0.331774   -0.025780    0.036778   -0.052395   -0.069318    0.071878    0.118765    0.093469    0.206730    0.050820    0.038141   -0.103142    0.027027
  8Z    -0.079650    0.290016    0.511086   -0.171153    0.656203    6.392187   -0.492044   -0.134723   -0.009412    0.872658   -0.297279   -1.112622   -0.291420   -0.262095    0.109833    0.021309   -0.138558   -0.005275   -0.263572   -0.143312   -0.306239   50.536128    2.169807  -62.198317   -3.671977    0.063697    1.930728   -0.593591   -0.115998   -1.332204   -0.725957    1.663320    0.555141    1.259035   -0.220656   -0.587772   -0.151541   -0.071134    0.428873    0.421665    0.269259    0.392565   -0.000968    0.069181   -0.003159   -0.673941    0.182358    0.764935    0.198731    0.095447   -0.115619   -0.076587    0.219642   -0.024193    0.210282    0.078860    0.269214  -46.528681   -3.227269   53.968568    0.397149    0.007414    0.064471    0.580009   -0.057288    0.541475    0.091194   -1.019671   -0.292518   -0.653486   -0.013856    0.619270    0.186942   -0.017087   -0.272470   -0.239879   -0.276205   -0.154550   -0.160656    0.229926   -0.133993
  9X     0.565646    0.293924   -0.060573    6.461388    0.724763   -0.239125    0.021224   -0.167608   -0.606420    0.070190   -0.310558   -0.228448   -1.222366   -0.105301    0.934741   -0.063924   -0.111336    0.006581   -0.310698   -0.187878   -0.212828    2.677557   -0.592798   -3.816401  -70.192209   11.146972   48.305623   -1.333940   -0.153273   -1.029662    1.019714    1.730616   -0.722570    0.423599   -0.159131   -0.083453   -0.738839   -0.011366    1.326586    0.409865    0.249161    0.439134   -0.010565    0.057767    0.071637   -0.112027    0.135247    0.193852    0.880916    0.034136   -0.726849   -0.009113    0.242662   -0.082929    0.286920    0.088134    0.238821   -0.121497    0.064356    0.517841   61.134401  -11.659609  -44.179798    0.529792   -0.044829    0.774378   -0.467641   -1.075305    0.126136   -0.311947    0.057742    0.157955    0.723507   -0.186306   -0.670550   -0.196065   -0.301180   -0.211724   -0.113888    0.240997   -0.221957
  9Y    -0.076101    0.031141   -0.041604   -0.469893    6.325934    0.615335   -0.057856    0.106714    0.108679   -0.196202    0.067759    0.257137    0.249476    0.478188   -0.232735   -0.078604   -0.033344   -0.051272    0.288272    0.217881    0.309560   -0.198313   -1.440877    0.085429   11.078314  -11.638552   -8.375077   -0.113550   -1.130431   -0.377176    1.457335    0.169428   -0.667092   -0.257696   -0.105557    0.037426    0.097418   -0.029769   -0.467558   -0.072568   -0.347780   -0.033981    0.005183    0.237131   -0.048822    0.157036   -0.012479   -0.182955   -0.099039    0.249924    0.033318    0.073758   -0.152511    0.086090   -0.207860   -0.066763   -0.203105   -0.081767    0.387670    0.179198  -11.308301    6.378771    8.703105    0.040870    0.284736    0.053316   -0.294085   -0.211069    0.042673    0.154596    0.039570   -0.063087   -0.206833    0.073668    0.116155    0.096160    0.223157    0.072674    0.020250   -0.102540    0.044368
  9Z    -0.470881   -0.355171   -0.018241    0.832992   -0.498718    6.147773    0.081821    0.184753    0.563281   -0.205706    0.210365    0.053443    0.814608   -0.007799   -0.714462    0.106535    0.085090    0.103781    0.237041    0.380648    0.160910   -3.912196    0.424410    1.917458   48.361265   -8.463215  -47.985868   -0.257980   -0.072476    2.613364   -1.351088   -1.119267   -0.698192   -0.195698    0.079529   -0.100683    0.893890   -0.294104   -0.703515   -0.100260   -0.102303   -0.156881   -0.147599    0.041409   -0.182412    0.132567   -0.067255   -0.091467   -0.610498   -0.059594    0.523312   -0.012612   -0.218211    0.072500   -0.158990   -0.095902   -0.085754    0.580867   -0.000981   -0.074698  -44.482542    9.032797   38.538423   -0.411492    0.137727   -1.159339    0.537223    0.739363    0.190989    0.096511   -0.018205    0.023297   -0.453925    0.015980    0.824349    0.042788    0.099197    0.102799    0.053361   -0.058069    0.135831
 10X     0.260579    0.658760    0.182316    7.193053   -1.139388    2.739937    0.072742   -0.187560    0.649378    0.163153   -0.314443   -0.184171   -0.326891   -0.241858    0.283890   -0.025677   -0.142215    0.008740   -0.601798   -0.259839   -0.583693    2.548558   -0.687425   -0.483823   -1.052339   -0.119710   -0.402096  -52.968167    9.585382  -49.657154    0.815436    1.929634    1.574487    0.028261    0.074477    0.080480   -0.007257    0.102624    0.087923   -0.002814    0.082614    0.009568    0.145307   -0.213639   -0.080248   -0.117080    0.103818    0.171802    0.301942    0.067122   -0.222978   -0.001718    0.199291   -0.021882    0.388975    0.186221    0.388616   -1.016365    0.082773    0.633047    0.438188   -0.035763   -0.104316   44.117507   -8.907186   45.550765   -0.419222   -0.854765   -0.578041    0.065232   -0.037183   -0.008309    0.054192   -0.031580   -0.057088    0.010977   -0.039464    0.011023   -0.064775    0.139303    0.011826
 10Y    -0.346689    0.033997   -0.356830   -1.116738    5.553435   -1.237601   -0.181400    0.279143   -0.269066   -0.325510    0.112218    0.065419    0.096416    0.048368   -0.341246    0.123497    0.110860    0.112335    0.282714    0.328671    0.253833   -0.240907   -1.093172   -0.147101   -0.154351   -1.107856    0.040384    9.575073   -9.301489   10.614213    1.210095    0.353379    1.207394    0.009342   -0.001502    0.234399    0.243430   -0.028285    0.009148   -0.204986   -0.059498   -0.218266   -0.012895   -0.080924    0.009872    0.144754   -0.037916   -0.101029   -0.105424   -0.005663    0.142487    0.013633   -0.218222    0.026538   -0.171745   -0.031808   -0.179146    0.194740    0.189831   -0.055119   -0.083313    0.222727    0.110344   -8.737720    5.275299   -9.744548   -0.385510   -0.685943   -0.341817    0.020013    0.021191   -0.071035   -0.075732    0.035268    0.020489    0.172127    0.158186    0.156579    0.057085   -0.070295    0.059370
 10Z     0.269877    0.750370    0.269020    2.839716   -1.346126    7.938199    0.619251   -0.233135    0.135561    0.304317   -0.337167   -0.323372   -0.251109   -0.324566    0.250382   -0.032935   -0.160356   -0.023978   -0.655255   -0.337737   -0.642792    0.088755   -0.141171   -1.277301   -0.925776   -0.339622    2.567433  -49.783188   10.566556  -63.851415    1.662854    2.169009    0.861810    0.138039    0.065531   -0.010218    0.063314    0.056350    0.090579    0.054898    0.109714    0.041753   -0.101103   -0.211787    0.208360   -0.244837    0.136643    0.307551    0.218279    0.077058   -0.154572   -0.011691    0.236496   -0.012717    0.439510    0.212879    0.435351   -0.269956   -0.001436    0.495440    0.758517   -0.080165   -0.974432   45.527331   -9.951782   54.062189   -0.635442   -0.969723   -0.423269   -0.086303    0.000844    0.055866    0.020959   -0.039046    0.054164   -0.016845   -0.061591    0.012246    0.008824    0.153960   -0.091838
 11X    -0.147028    0.163284    0.348134    4.754111    0.869871   -0.007008    0.114664   -0.218187    0.102967    0.146844    0.056416   -0.009946   -0.078101    0.110021    0.186268    0.084433    0.045268   -0.197725   -0.054784   -0.136536   -0.037464   -0.602475   -0.766545   -0.823408    0.859683    1.441277   -1.242178    0.910476    1.081889    1.687684  -14.646598  -25.062020   -4.736462   -0.019325   -0.102912   -0.050803   -0.165666   -0.068149    0.047060    0.018138   -0.166379    0.035040    0.048287    0.068231    0.051686    0.021575   -0.048109   -0.002895    0.075477    0.019038   -0.052704   -0.010732    0.027606    0.067414    0.097827    0.123965    0.065653    0.073345    0.159239    0.204596   -0.468497   -0.194591    0.471267   -0.689636   -0.149677   -0.962046    9.387781   22.561776    4.795586    0.100779    0.020885    0.000614    0.081886    0.031042   -0.009637    0.112935    0.097634    0.099064   -0.005396    0.035664   -0.030755
 11Y     0.040124    0.877257   -0.112139    0.915596   10.882676    0.546952    0.735737    0.182099    0.767615    0.007185   -0.009657    0.133697    0.142621   -0.019022   -0.002040   -0.141706    0.201234   -0.129082    0.144451    0.065637    0.141652   -1.264955    0.466226    1.535776    1.561091    0.061002   -1.126363    2.010664    0.084575    2.114734  -25.164578  -99.403965  -19.691546   -0.667926    0.285721    0.104399    0.187764    0.187572   -0.737475   -0.768837   -0.947519   -0.698603   -0.151478   -0.059147   -0.160330    0.010530    0.044020   -0.049215   -0.055768    0.037707    0.020464    0.104476   -0.205725    0.108237   -0.109299   -0.012997   -0.113461    0.711009   -0.101621   -0.868094   -0.887500    0.063118    0.609180   -0.768721   -0.204694   -0.810440   22.565721   87.117650   17.532566    0.428147   -0.071634   -0.218590   -0.261611    0.011402    0.448910    0.474856    0.664190    0.411012    0.202405   -0.196106    0.242182
 11Z     0.325223   -0.116122   -0.135251    0.164316    0.374119    4.831604    0.087626   -0.277644    0.180400    0.134906    0.170679   -0.067051    0.001516    0.160408    0.079772   -0.174546    0.062122    0.085817   -0.094565   -0.128306   -0.089013   -1.313806    1.555297    0.537347   -0.774000   -0.648537   -0.788797    1.755205    1.145201    1.047772   -4.829985  -19.692607  -11.880312    0.009737   -0.072458   -0.203631   -0.100373   -0.100172   -0.031314    0.065045   -0.030461    0.081596    0.057701    0.037208    0.052831   -0.045040    0.028005    0.044295   -0.036615   -0.051671    0.040554    0.036813    0.017520   -0.033026    0.096911    0.114785    0.112727    0.481902   -0.247784   -0.396127    0.204992    0.130535    0.089008   -0.827054   -0.176070   -0.713225    4.818070   17.583844    7.006162   -0.037474    0.049981    0.056212   -0.014976    0.039376    0.063595    0.048928    0.019544    0.053649   -0.040457    0.053207   -0.025593
 12X     0.283916   -0.424670   -0.251980    0.321028    0.375036   -0.395026    6.132862    0.008776   -0.867442   -0.850140    0.484658    1.228097    0.423679    0.202253   -0.186649   -0.055044    0.641609   -0.082774    0.053276    0.022169    0.072774   -0.906737   -0.261621    1.272089    0.412741   -0.243207   -0.114599    0.023183   -0.036673    0.079041   -0.079292   -0.645346   -0.018359  -72.172426    6.045186   48.465461    2.467673   -0.475487   -3.370234   -0.834880   -0.753264   -0.710190   -0.684110    0.658317   -0.930369    0.786300   -0.122541   -0.648474   -0.288157   -0.078820    0.228534    0.134286   -0.449600    0.119398   -0.198213   -0.088310   -0.261095    0.804512    0.007812   -0.671878   -0.311172    0.110580    0.200524   -0.213451    0.067358   -0.319406    0.165900    0.457413    0.039584   63.885316   -5.583643  -44.326517    0.046493    0.034111    0.292176    0.366424    0.586907    0.521371    0.286030   -0.539003    0.635944
 12Y    -0.080983    0.093924    0.025809    0.023025   -0.033906    0.033777   -0.046469    6.676798    0.052451    0.311336   -0.008663    0.023510    0.125887   -0.155111   -0.055259    0.087169    0.267474    0.018604    0.006159   -0.068226   -0.036497   -0.013798    0.016192   -0.275780   -0.171250   -0.114680    0.102863   -0.025331   -0.000137   -0.043695   -0.026831    0.405355   -0.051918    5.864984   -9.841749   -4.602092   -0.467984   -1.570479    0.454267   -0.431151   -0.123843    1.459300    0.353988   -0.529509   -1.166929   -0.075263    0.089394    0.224518   -0.047504    0.051946    0.069214    0.018885   -0.073608    0.014468   -0.060575    0.004194   -0.063957   -0.075430    0.050443   -0.092100    0.079044    0.034370   -0.033445    0.077262   -0.000144    0.079329   -0.001638   -0.096983   -0.001337   -5.480561    4.560242    4.067646    0.085945    0.461433   -0.078868   -0.066878   -0.132830   -0.389411    0.037962    0.038103    0.265532
 12Z    -0.122734    0.467444    0.271592   -0.139271   -0.379177    0.354745    0.960037   -0.188088    6.103769    0.883885   -0.063768   -0.629091   -0.190642   -0.060687   -0.104001   -0.159684   -0.102240   -0.221887    0.132280   -0.242411    0.130222    0.965422   -0.116664   -0.591529   -0.171350    0.005872   -0.083642   -0.123166    0.191281   -0.169309    0.029536    0.313663   -0.075400   48.668212   -4.833791  -47.726181   -4.012358    0.468412    2.081589   -0.531156    2.101185    1.259334   -0.859744   -1.707093    1.685273   -0.455891    0.224205    0.689220    0.081092    0.025578    0.038693    0.018241    0.059322    0.075382    0.017636    0.108573    0.076958   -0.478845   -0.129039    0.731263    0.068994   -0.015225    0.039080    0.060172   -0.066758    0.138265   -0.041945   -0.087923    0.034784  -44.980777    4.214890   37.491899    0.599834   -0.070867   -0.208889   -0.174400   -1.018238   -0.603364   -0.043378    0.901544   -0.788774
 13X     0.396530    0.430434   -0.129862    0.409045   -0.509877   -0.031299    6.242424    0.070254    0.703989   -0.135753   -0.042810   -0.162583   -0.753134    0.100022    0.932965   -0.193732   -0.199291   -0.079966    0.004213   -0.230045    0.084779   -0.136825    0.034187   -0.174317   -0.762882    0.075689    0.904073    0.009927    0.256175    0.053694   -0.185584    0.196375   -0.104916    2.594722   -0.503985   -4.136689  -52.679597    6.698665   49.411298    1.762291    1.980483   -0.676186    1.382213   -2.272817   -0.328966    0.049030    0.030707    0.074488    0.775407    0.114472   -0.561530    0.046804    0.097922   -0.008013    0.106523    0.108840    0.052451    0.043001   -0.025218    0.078459    0.792095   -0.203904   -0.503948    0.098016   -0.111442    0.068278    0.041980   -0.104014    0.006504   -0.335010    0.087121    0.624053   41.908081   -6.127294  -45.755642   -0.817204   -1.025441   -0.100510   -0.662581    1.074792   -0.240605
 13Y    -0.051378   -0.040871   -0.019726   -0.063081    0.104440    0.085026   -0.069325    6.677727   -0.050767   -0.095838   -0.088947    0.174046    0.283881    0.057903    0.058647    0.019519    0.403669   -0.002145    0.042440   -0.033880    0.039429    0.071791   -0.177917   -0.105179    0.007834   -0.048554   -0.278604    0.055418   -0.024575    0.003978   -0.044946    0.254684   -0.120569   -0.477695   -1.565834    0.476318    6.556299  -10.311221   -7.769813    1.203224   -0.513469   -0.322576   -1.465832   -0.147237    0.331194    0.079646    0.021865   -0.084393    0.099277    0.081165    0.112460    0.019369   -0.123984    0.030471   -0.089423   -0.005183   -0.093466   -0.034123    0.057206    0.038261   -0.217460    0.063278    0.101585    0.042490    0.005165    0.052446    0.005807   -0.042867    0.003970    0.070352    0.467007   -0.049525   -6.080848    5.023710    7.361838   -0.261600    0.029840   -0.053442    0.394205   -0.123120    0.080536
 13Z    -0.274516   -0.450162    0.362930   -0.197934    0.534770    0.209538   -0.827278   -0.026849    5.968049   -0.223283    0.305792    0.421207    1.210795    0.300636   -0.879759   -0.131202    0.740169   -0.217840    0.215851    0.017522    0.200206   -0.261941   -0.191866    0.469725    1.265270   -0.460381   -0.736429    0.092573   -0.001576    0.139086   -0.070052   -0.785924   -0.023432   -3.401998    0.412162    2.102123   49.352755   -7.919609  -66.744621   -0.896841   -0.451337   -0.763634   -0.606073    0.501376   -0.909013    0.225869   -0.127565   -0.290115   -0.631867    0.005761    0.721396    0.098760   -0.447119    0.208055   -0.298934   -0.062191   -0.223126    0.247312    0.077329   -0.292382   -0.633641    0.137092    0.660456   -0.273568    0.055157   -0.242262    0.086160    0.505661    0.118223    0.271541   -0.022019    0.070259  -45.378067    7.361512   58.974441    0.579800    0.472252    0.313092    0.460511   -0.480595    0.383826
 14X     0.052593    0.289887    0.600298   -0.009746    0.625901   -0.099337    6.561853    1.996602    1.633185   -0.153271    0.006357    0.085518    0.007176   -0.008875   -0.045564    0.004149    0.221726    0.003179    0.208382    0.012869   -0.063642   -0.160440   -0.007946    0.469201    0.368756   -0.044167    0.001936    0.025580   -0.208580    0.068826   -0.073160   -0.760353    0.002518   -0.740457   -0.460140   -0.589047    1.736516    1.142031   -0.916443  -32.260313  -38.703867  -19.944540   -0.926154    0.662486   -0.255574    0.110342   -0.016919   -0.095865    0.049442    0.038221    0.040070    0.040232   -0.173445    0.051360   -0.176045   -0.032243   -0.074737    0.235684    0.027834   -0.300969   -0.197091    0.046412    0.104520   -0.166944    0.143176   -0.201423    0.109450    0.477760    0.083218    0.278946    0.052362   -0.004237   -0.696023   -0.210623    0.584705   25.607611   35.146990   18.838235    0.162933   -0.263454    0.024608
 14Y     0.317359    0.397559    0.228995   -0.388121    0.541590   -0.458794    2.270652    7.780206    1.963798    0.078731    0.165307   -0.052809   -0.039847    0.171164    0.050886   -0.077765   -0.113399   -0.073622    0.169306   -0.121478    0.207838   -0.047041   -0.240618    0.349493    0.327665   -0.262224    0.000183    0.073552   -0.044070    0.080051   -0.246861   -0.862713   -0.192658   -0.706753   -0.098354    2.036809    1.769693   -0.639524   -0.559482  -38.704292  -68.894116  -32.697710   -0.229701    3.864751   -0.820282   -0.002134   -0.019919    0.012079    0.012948   -0.021912   -0.001803    0.044831    0.099009    0.034550   -0.087632    0.048793   -0.105735    0.163678    0.087970   -0.230161   -0.228422    0.117779    0.132998   -0.104872    0.075231   -0.125665    0.130841    0.639086    0.086969    0.661544   -0.054176   -0.784079   -0.740923    0.170578    0.597452   35.276783   58.883277   29.762917    0.306781   -1.669799    0.557780
 14Z     0.606793    0.236528    0.093710   -0.005535    0.559068   -0.009962    1.642280    1.648071    6.198531   -0.056704   -0.027010    0.003454    0.044121   -0.035125   -0.120001    0.048454    0.175205    0.030206   -0.169174    0.046513    0.099332   -0.018284    0.019606    0.370075    0.404703   -0.006441   -0.100716   -0.018397   -0.202941    0.001675   -0.017112   -0.604563    0.044842   -0.667995    1.476406    1.212985   -0.748062   -0.336387   -0.722993  -19.953797  -32.750685  -25.049404   -0.168374    0.174835   -0.950875    0.052269    0.058366    0.064833   -0.064532    0.018578    0.092905    0.014530   -0.143214    0.051392   -0.057945   -0.038021   -0.129855    0.127711    0.010374   -0.165072   -0.269095    0.054129    0.183941   -0.144080    0.140969   -0.151034    0.066381    0.375227    0.045203    0.585340   -0.378074   -0.587273    0.024247    0.051595    0.249188   18.791002   29.554952   19.097140   -0.048743   -0.077959    0.147775
 15X    -0.081174   -0.644026   -0.060164    0.051875   -0.049540    0.560009    6.069039   -1.781893    1.688820   -0.129108    0.096137    0.548526    0.517693    0.069061   -0.010711    0.024694    0.755309   -0.048790   -0.002886    0.236565   -0.019916   -0.163275   -0.019202    0.160352    0.113290   -0.034087   -0.073499    0.178353   -0.079850   -0.078855    0.030041   -0.234452    0.065884   -0.787576    0.382291   -0.696448    1.467791   -1.485425   -0.616347   -1.040689   -0.529150   -0.279806  -24.493413   31.678692  -21.223194    0.210783   -0.053641   -0.270443   -0.176269   -0.012007    0.128578    0.076832   -0.403789    0.112712   -0.136573   -0.163537   -0.143040    0.090131    0.002420   -0.045700    0.081818   -0.030910    0.051173   -0.122454    0.030077   -0.060464    0.040010    0.109521    0.008106    0.211661   -0.044643    0.064755   -0.639130    0.377117    0.518251    0.159886    0.134334   -0.060530   18.448650  -28.305372   19.780743
 15Y     0.420193    0.632438    0.373594   -0.171849    0.291856   -0.266147   -2.025930    7.497427   -2.492976    0.031797   -0.300547   -0.253547   -0.271283   -0.275537    0.055735    0.262834   -0.825425    0.341336   -0.069619   -0.039235   -0.076686   -0.061757    0.181994   -0.006918    0.017434    0.172050   -0.085496   -0.218075   -0.126251   -0.213154    0.088339   -0.058741    0.095520    0.680979   -0.648353   -1.720840   -2.058627   -0.116055    0.593248    0.770417    3.903323    0.214036   31.349900  -65.762775   40.622656   -0.128666    0.123277    0.180554    0.198234    0.095101   -0.134387   -0.114117    0.648358   -0.176735    0.087795    0.069341    0.077639    0.002773   -0.016834   -0.004285    0.002079   -0.014619    0.003777    0.099982    0.065133    0.089163   -0.032550    0.109164   -0.051345   -0.581518    0.144471    0.644515    0.742744   -0.069144   -0.534919   -0.543768   -1.699653   -0.330603  -28.477742   56.019236  -36.943734
 15Z    -0.068817   -0.623476    0.041737    0.637537   -0.264278    0.180194    1.760127   -2.381481    6.834657   -0.060910    0.112757    0.454951    0.519727    0.053672   -0.160829   -0.076352    0.905840   -0.152816    0.017455    0.207919   -0.003635   -0.097217    0.004520    0.011805    0.076085   -0.014045   -0.161209   -0.037832    0.045394    0.257668   -0.036051   -0.209477   -0.019022   -0.794158   -1.106901    1.560696   -0.563899    0.365298   -0.771471   -0.211079   -0.557314   -0.893756  -21.110391   40.485423  -35.898745    0.127979   -0.059797   -0.210730   -0.331097   -0.037435    0.208538    0.124474   -0.512786    0.182842   -0.187815   -0.139662   -0.151293    0.026586   -0.015621    0.073349   -0.089261    0.032090    0.061971   -0.067449   -0.012478   -0.149789    0.025612    0.151686    0.041202    0.666011    0.197207   -0.732169   -0.061703   -0.022508    0.247304   -0.035797    0.212266    0.107280   19.848233  -36.816813   29.041271
 16X     1.717620   -0.643327   -4.107519   -0.028991   -0.298927    0.438773   -0.562411    0.162402   -0.273210   44.637131  -10.045460  -44.869967   -0.069202    0.231439    0.662440    0.183947   -0.869547    0.728837   -1.250339   -0.178095   -0.357513    0.532866   -0.038539   -0.626130   -0.219628    0.241123    0.179174   -0.192322    0.238735   -0.273068   -0.036975    0.053129   -0.069842    0.810077   -0.071391   -0.499917   -0.054992    0.116603    0.401345    0.141079    0.079856    0.146772    0.280027   -0.236099    0.270491  -45.591382   10.740875   48.018096    0.021058   -0.028980   -0.154669   -0.112997    0.543331   -0.308675    0.547116    0.147495    0.347729   -0.316373    0.027606    0.357437    0.139526   -0.069911   -0.113519    0.103190   -0.056175    0.169262   -0.055001   -0.156860    0.007791   -0.413360    0.080966    0.354561    0.054616   -0.041182   -0.190023   -0.117528   -0.113909   -0.068323   -0.146753    0.184843   -0.170335
 16Y    -0.412110   -2.130087    0.487355    0.053410   -0.007592   -0.112590    0.122551   -0.048709   -0.027148  -10.345136    6.851118   11.551153   -0.048878    0.315113   -0.029882   -0.131142    0.001829    0.236052   -0.016968    0.226150   -0.010102   -0.089545    0.186288    0.102981    0.125569   -0.056389   -0.089431    0.143359   -0.060595    0.160633   -0.085446   -0.037056   -0.032313   -0.127032    0.071127    0.186765    0.038484   -0.007305   -0.161804   -0.028794   -0.055695    0.014618   -0.046061    0.082447   -0.056601   10.849221   -5.032333  -12.180694    0.052268   -0.091005   -0.027258    0.026466   -0.063344   -0.026967   -0.046401   -0.084725   -0.034174   -0.013626   -0.009638    0.009944   -0.083277    0.014052    0.062031   -0.071513   -0.009269   -0.092800    0.046615    0.035735    0.013234    0.065083   -0.016020   -0.050411   -0.039850   -0.013736    0.075679    0.029760    0.021341   -0.000605    0.032994   -0.081704    0.032336
 16Z    -3.848156    0.839140    1.778838    0.013736    0.172699   -0.483303    0.519660   -0.164740    0.000912  -45.117158   11.416972   54.337702    0.452966   -0.285396   -0.135597    0.220928    0.833191   -0.545247    0.679989    0.079615    0.499634   -0.646848    0.043296    0.773571    0.258888   -0.237833   -0.120630    0.190066   -0.163069    0.279397   -0.006693   -0.110345    0.039647   -0.588541    0.209259    0.655359    0.113749   -0.112977   -0.351669   -0.137735   -0.146863   -0.036925   -0.314091    0.315672   -0.329889   48.093615  -12.137787  -55.848034   -0.115508    0.040458    0.021311    0.007941   -0.564471    0.264347   -0.444014   -0.116941   -0.333365    0.405885   -0.056049   -0.448735   -0.161076    0.063150    0.092961   -0.132187    0.035646   -0.195464    0.059235    0.141931   -0.000308    0.326231   -0.070976   -0.281763   -0.115242    0.026754    0.186844    0.144256    0.160632    0.057243    0.140104   -0.210968    0.123164
 17X     1.979261    0.261955   -3.707361   -0.432919    0.158980    0.057444   -0.115901   -0.134587    0.428185   -0.072431   -0.247484    0.363005   56.668996    3.227611  -46.263963   -0.407910    0.789432    0.128399    0.409730    0.087489    0.568153   -0.114877   -0.171412    0.199869    0.804877   -0.030281   -0.618175    0.272381   -0.123478    0.240626    0.009369   -0.103457   -0.052595   -0.300029   -0.039988    0.068895    0.723887    0.097262   -0.590718    0.014674    0.011334   -0.076925   -0.218193    0.171425   -0.314474    0.054702    0.053892   -0.182426  -58.645967   -3.572533   49.405381    0.210884   -0.595604    0.069375   -0.326601   -0.130123   -0.438839    0.089932    0.070328   -0.118404   -0.473605    0.032193    0.376596   -0.181099    0.029505   -0.162380    0.028061    0.166933    0.069188    0.173207    0.004924   -0.076411   -0.314179    0.018889    0.354813    0.068920    0.142752    0.113521    0.094830   -0.175956    0.159220
 17Y    -0.113924   -2.205845    0.178749   -0.083682   -0.003052    0.081632   -0.059035   -0.011886    0.049862    0.020902    0.325275   -0.100385    3.461586    4.386154   -3.005268    0.282263   -0.086443   -0.130963   -0.009927    0.211553   -0.121082   -0.104418   -0.011423    0.115650   -0.032800    0.216950   -0.010360    0.111628   -0.018354    0.139132   -0.039375   -0.036837   -0.090480   -0.098625    0.033853    0.015681    0.058146    0.084139    0.065091    0.023823   -0.004868    0.008573   -0.015417    0.041699   -0.012340   -0.044725   -0.045034    0.060494   -3.591810   -2.937177    3.001980   -0.056213    0.027562    0.010128    0.001849   -0.051556    0.013090    0.065222    0.008116   -0.075233    0.146635    0.049387   -0.123330   -0.068326   -0.003303   -0.058951    0.007565    0.039992    0.042532    0.061228   -0.012984   -0.041884    0.081963    0.024748   -0.046190   -0.008941    0.020655    0.012019    0.004406   -0.041319    0.021855
 17Z    -4.073201    0.079991    1.529415    0.409098   -0.323316   -0.005139   -0.147835    0.062734   -0.524513    0.689316    0.134108   -0.096418  -45.844872   -2.690158   44.674764    0.610655   -0.906379    0.289615   -0.345715   -0.283674   -1.241595    0.235451    0.204961   -0.256416   -0.658173    0.026447    0.490761   -0.249123    0.238496   -0.259259   -0.058296    0.076084   -0.028619    0.344986    0.065783   -0.026744   -0.521462    0.071409    0.712849    0.115041    0.024982    0.094156    0.190189   -0.176251    0.270156   -0.158900   -0.013744    0.019542   48.933216    3.062971  -45.281011   -0.229884    0.523518   -0.159699    0.330009    0.161267    0.515170   -0.136996   -0.051900    0.130819    0.348239   -0.033354   -0.271321    0.144953   -0.061481    0.107149   -0.001454   -0.156947   -0.057442   -0.176612   -0.018509    0.051900    0.401075   -0.023180   -0.424943   -0.079699   -0.115909   -0.113357   -0.070007    0.122050   -0.139821
 18X    -1.020843   -1.831560    0.621346    0.105370   -0.217162   -0.071242   -0.164840   -0.057996   -0.146646    0.174101   -0.024224    0.164398   -0.298623    0.387609    0.444374    8.382956  -19.670422    6.837328   -0.400849    0.258607   -0.635559    0.054907    0.095544   -0.124938   -0.055158    0.076901   -0.015064   -0.055903    0.001057   -0.062625   -0.039592    0.140032    0.040411    0.198368   -0.028359   -0.045640   -0.007257   -0.003192    0.131123    0.070727    0.142776    0.045109    0.113092   -0.275089    0.156709   -0.103108   -0.000602    0.025260    0.217304   -0.078171   -0.233736   -7.110213   21.162611   -7.401442    0.286912   -0.005167    0.331023   -0.071262   -0.040767    0.066053   -0.020779   -0.028961    0.011523   -0.006258    0.014224   -0.002351    0.008408   -0.048895   -0.014259   -0.095747   -0.002423    0.020737   -0.055184   -0.016202   -0.024363   -0.029459   -0.050220   -0.017090   -0.077071    0.100051   -0.100440
 18Y    -1.813164    4.686870   -2.388860   -0.099256    0.415801   -0.110724    0.580201   -0.334389    0.641655   -0.786128   -0.099704    1.010142    1.039432   -0.273299   -0.788671  -20.000172   82.401145  -27.448771    0.960537   -0.394839    1.033734   -0.270478   -0.204062    0.270849    0.265836   -0.249011   -0.217190    0.219206   -0.304907    0.269040    0.004377   -0.279765    0.024670   -0.518125   -0.074406    0.092995    0.095106   -0.150925   -0.480556   -0.209209   -0.002050   -0.209828   -0.458326    0.687264   -0.555488    0.477152   -0.049100   -0.576601   -0.604517    0.055616    0.488121   21.239585  -85.975407   29.035464   -0.494965    0.074750   -0.509355    0.148651    0.015857   -0.160466   -0.169712    0.038101    0.133442   -0.156485    0.078494   -0.173031    0.036696    0.210239    0.035381    0.258498   -0.009136   -0.141861   -0.153065    0.039341    0.249102    0.159439    0.131829    0.153151    0.248886   -0.434306    0.323655
 18Z     0.498873   -2.195578   -0.647693   -0.084069   -0.169166    0.109919   -0.160332   -0.016421   -0.192036    0.558441    0.286888   -0.447981    0.078075   -0.036967    0.239451    6.930974  -27.264132   12.882748   -0.673156    0.285756   -0.547532    0.013181    0.076750   -0.064546   -0.075400    0.077784    0.012273   -0.036133   -0.007034   -0.043163    0.051245    0.102124   -0.058773    0.121089   -0.016514    0.020161   -0.001690   -0.003865    0.137627    0.033591    0.044217    0.029073    0.134759   -0.271957    0.167429   -0.253042   -0.009406    0.244282    0.061572    0.009993   -0.128003   -7.396927   29.129755  -11.750024    0.335577   -0.024058    0.310827   -0.027103   -0.016216    0.026331    0.055842   -0.045887   -0.045913   -0.000935    0.008110   -0.013882   -0.012168   -0.064063    0.013775   -0.058028    0.004849    0.003054    0.032861   -0.011287   -0.092637   -0.022954   -0.037218   -0.031945   -0.104140    0.163544   -0.132821
 19X     2.305227    1.099104    3.663743   -0.299326    0.299911   -0.327982    0.277429    0.077443    0.072657   -1.050224   -0.086908    0.558023    0.423110   -0.094298   -0.351630   -0.541442    0.629237   -0.782835   47.837530   15.101434   44.079097   -0.116401   -0.171987    0.198112    0.231708   -0.196279   -0.107851    0.396954   -0.077296    0.435539    0.064560   -0.096944    0.066351   -0.226701   -0.044890    0.035746    0.063080   -0.077953   -0.226781   -0.164516   -0.080092   -0.059538   -0.155152    0.083451   -0.178632    0.515461   -0.049119   -0.417800   -0.319991    0.017337    0.311288    0.246672   -0.435074    0.299432  -49.350344  -16.265038  -47.136141    0.110812    0.044244   -0.144912   -0.178823    0.074140    0.117383   -0.232646    0.085512   -0.266434   -0.004253    0.154887   -0.010856    0.108912   -0.011384   -0.087754   -0.093994    0.029255    0.130590    0.091565    0.096510    0.049233    0.060794   -0.105204    0.081952
 19Y     1.331026   -1.221745    1.321165   -0.219083    0.020167   -0.230743    0.006431   -0.061082    0.036261   -0.254426    0.256185    0.071587    0.090497    0.216423   -0.323487    0.094598   -0.147653    0.133501   15.145216    8.527768   14.992368   -0.131508   -0.078359    0.085514    0.082770   -0.103809   -0.107480    0.099942   -0.061682    0.113966    0.081344   -0.031271    0.091379   -0.120871   -0.020975    0.093941    0.091951   -0.043030   -0.097156   -0.059971    0.004467   -0.066485   -0.153111    0.065806   -0.164556    0.158664   -0.052383   -0.090760   -0.097266   -0.023679    0.173969   -0.006596    0.050875   -0.012430  -16.171832   -7.396450  -16.055192    0.070346    0.009708   -0.068217   -0.075229    0.025523    0.065249   -0.047735    0.004806   -0.049916   -0.016802    0.101623   -0.022783    0.041622   -0.015815   -0.058626   -0.059460   -0.004158    0.030885    0.056692    0.061330    0.057422    0.062788   -0.082590    0.080620
 19Z     3.904026    1.123251    2.484660   -0.293976    0.453469   -0.380615    0.237542    0.169614    0.406459   -0.538602   -0.064427    0.515087    0.633277   -0.290321   -1.204646   -0.966392    0.923572   -0.905314   43.812629   14.809427   46.833046   -0.219589   -0.248563    0.298195    0.285194   -0.299493   -0.163180    0.392251   -0.142187    0.420853    0.081717   -0.156201    0.094575   -0.366740   -0.073380    0.051144    0.048389   -0.126590   -0.340139   -0.127934   -0.107873   -0.230623   -0.228107    0.078291   -0.255561    0.342799   -0.023197   -0.322991   -0.418083    0.035501    0.509000    0.350001   -0.550216    0.366406  -46.910349  -15.890467  -47.956251    0.146573    0.048487   -0.191464   -0.163607    0.068307    0.095328   -0.188972    0.096346   -0.225722   -0.012859    0.152692   -0.042863    0.149757   -0.005936   -0.110248   -0.100450    0.007626    0.096993    0.081635    0.110264    0.086821    0.069870   -0.097996    0.071051
 20X     0.055633    0.328310    0.507731    1.805276    0.028432   -4.152371   -0.441973   -0.129372   -0.058936    0.552264   -0.046617   -0.692522   -0.248577   -0.182033    0.217488    0.013183   -0.188622   -0.023063   -0.378215   -0.284738   -0.396148   47.506118    2.666139  -46.158188   -0.062099   -0.129193    0.631476   -1.098770    0.206403   -0.304863    0.128034    0.763842    0.528714    0.725882   -0.035514   -0.507475   -0.005224   -0.042869    0.285494    0.202875    0.138945    0.138221    0.056963    0.030553    0.057046   -0.291920    0.027908    0.371979    0.140996    0.053221   -0.114359   -0.051028    0.157700   -0.013149    0.137358    0.079305    0.194668  -48.627103   -2.804101   49.379933    0.040422    0.019098   -0.160767    0.529748   -0.106129    0.374482   -0.091543   -0.516286   -0.216141   -0.450982    0.002165    0.413519    0.065609   -0.004327   -0.161800   -0.118865   -0.127595   -0.065842   -0.094061    0.095375   -0.075127
 20Y    -0.079626    0.005297    0.079510   -0.165925   -2.221179    0.135368   -0.044839   -0.007411    0.053714    0.005130    0.205864   -0.011705   -0.148412   -0.014161    0.118791    0.082946   -0.043971    0.031399   -0.135670   -0.055493   -0.122483    2.948375    4.358320   -3.156679    0.100694    0.351572   -0.002837    0.074323    0.235835    0.009903    0.166267   -0.105057   -0.279310   -0.045321    0.058625   -0.077297   -0.022422    0.043182    0.079148    0.012710    0.068103    0.007806    0.000602   -0.032706   -0.012550    0.122053    0.050459   -0.142323    0.087981    0.002611   -0.066371   -0.039284    0.034177   -0.013516    0.057796    0.009632    0.069866   -2.929658   -2.857316    3.348138   -0.065324   -0.067547    0.025740   -0.004792   -0.057445    0.006453   -0.013410    0.043517    0.051883    0.038584    0.032077   -0.079941    0.031868   -0.015936   -0.045379   -0.022582   -0.047335   -0.009759   -0.012062    0.026286    0.002433
 20Z     0.100095   -0.250430   -0.421896   -3.850238   -0.111422    1.719179    0.455509    0.086778   -0.061228   -0.623868    0.059833    0.722327    0.228647    0.228448   -0.169785    0.037192   -0.014979    0.097120    0.119796    0.204603    0.155308  -46.533812   -2.869008   53.872746    0.481852    0.223964   -0.177563    0.757057   -0.000829    0.661834    0.072302   -1.067171   -0.484533   -0.593612   -0.066190    0.681696    0.109719    0.059021   -0.392169   -0.314076   -0.228808   -0.255390   -0.055185    0.009122    0.010008    0.364160   -0.045794   -0.417458   -0.157711   -0.053641    0.113778    0.042159   -0.139454   -0.009523   -0.116161   -0.063580   -0.159670   49.537742    3.349628  -55.378609   -0.110033   -0.031253    0.010333   -0.450367    0.062071   -0.386890    0.049850    0.604128    0.198578    0.330130   -0.009302   -0.260958   -0.131124    0.015452    0.194516    0.149092    0.183574    0.082541    0.100885   -0.134761    0.055706
 21X    -0.445497   -0.131821    0.049704    2.227925   -0.865004   -3.665323   -0.136824    0.183835    0.468106   -0.109718    0.203668    0.182699    0.826744   -0.101437   -0.645930    0.026871    0.079480   -0.042067    0.301063    0.165149    0.219664   -0.123596    0.300826    0.355814   61.034985  -11.364059  -44.167220    0.441942   -0.027744    0.668405   -0.478175   -0.794073    0.210967   -0.315917    0.079647    0.054723    0.753313   -0.213629   -0.601450   -0.226420   -0.222634   -0.265626    0.040011    0.017284   -0.094087    0.081820   -0.086356   -0.106912   -0.459884    0.037485    0.392708    0.024772   -0.175781    0.088739   -0.198814   -0.058429   -0.165066    0.088425   -0.072323   -0.220270  -63.266760   12.255983   47.229211   -0.329949    0.085547   -0.506059    0.247071    0.612613   -0.003472    0.179863   -0.031894   -0.068564   -0.333148    0.074457    0.362703    0.108435    0.193192    0.129228    0.041461   -0.143983    0.139377
 21Y     0.099682   -0.039689   -0.062614   -0.388083   -2.133771    0.304252    0.072674   -0.033884   -0.090470    0.051012   -0.015917   -0.069878   -0.091856    0.222080    0.036069   -0.036768    0.106747    0.023111   -0.049212   -0.062393   -0.034480    0.080690    0.354354    0.001361  -11.664920    6.475917    9.033323   -0.040877    0.241563   -0.055454   -0.237417    0.045907    0.167515    0.084644    0.022319   -0.006569   -0.194464    0.060795    0.105062    0.022341    0.101323    0.028504   -0.039749   -0.035196    0.009981   -0.054527    0.011441    0.063292   -0.024669    0.014177    0.023359   -0.002363    0.031698   -0.029571    0.058554    0.027573    0.052218    0.019093   -0.085830   -0.059099   12.291690   -5.193416   -9.371962    0.037134   -0.057279    0.055836    0.025166   -0.022300   -0.029066   -0.053705   -0.008428    0.020604    0.062656   -0.000766   -0.068606   -0.027398   -0.061069   -0.023715    0.000670    0.034045   -0.023003
 21Z     0.376802    0.268602    0.001805   -4.108577    0.676670    1.124653   -0.051002   -0.171007   -0.408266    0.220228   -0.203112   -0.191299   -0.649418    0.035349    0.515283    0.025654   -0.216991    0.066349   -0.350868   -0.233224   -0.297164    0.630379   -0.180808    0.030703  -43.993474    8.803291   38.397700   -0.199838    0.093507   -1.077392    0.548960    0.676983    0.135765    0.290255   -0.077354    0.023939   -0.493166    0.093986    0.708230    0.139979    0.072672    0.180107    0.081184    0.047289    0.083875   -0.112097    0.053822    0.128345    0.360900   -0.047239   -0.283847   -0.020312    0.171299   -0.079137    0.179245    0.052615    0.136475   -0.151347    0.016071    0.026745   47.071548   -9.281210  -39.134301    0.259668   -0.084412    0.502984   -0.223067   -0.456481   -0.055761   -0.135071    0.021422    0.044406    0.401532   -0.090806   -0.394478   -0.053293   -0.101935   -0.087307   -0.044805    0.061002   -0.098412
 22X    -0.322605   -0.400453   -0.293684    2.039516   -0.608186    3.954185    0.345751   -0.078141    0.159524   -0.117998    0.212254    0.204207    0.261690    0.183545   -0.173501    0.061000    0.146460    0.043540    0.388119    0.136318    0.390678   -1.053986    0.199299    0.476211    0.434720    0.035948   -0.319158   43.917027   -8.697934   45.165152   -0.547526   -0.674851   -0.749052   -0.278639    0.064557    0.054308    0.110620    0.020954   -0.329228   -0.215665   -0.230984   -0.199737   -0.193962    0.206989   -0.134626    0.097710   -0.072286   -0.121591   -0.199417   -0.035574    0.163058   -0.009905   -0.156249    0.008760   -0.215116   -0.126398   -0.209433    0.525164   -0.038289   -0.392827   -0.290418    0.017619    0.216904  -45.118970    9.431373  -48.454149    0.271719    0.479680    0.300012    0.092728   -0.016600   -0.064553   -0.138620    0.017123    0.159822    0.077417    0.116951    0.069799    0.079646   -0.133126    0.075380
 22Y     0.172445   -0.030474    0.184160   -0.587343   -1.506808   -0.644752    0.063254   -0.079898    0.093014    0.067237   -0.030475    0.008482    0.002923   -0.016508    0.072056   -0.076260    0.011511   -0.078736   -0.068108   -0.056961   -0.065883    0.204398    0.279789   -0.075315   -0.064240    0.300084    0.121586   -8.969572    5.384624  -10.034800   -0.229461   -0.245210   -0.207114   -0.039557   -0.029831   -0.044325   -0.048391   -0.030986   -0.028351    0.057129   -0.093946    0.075313   -0.046722    0.146106   -0.070284   -0.044211    0.002763    0.039391    0.035106   -0.006439   -0.039904    0.006368    0.058015    0.004837    0.058601   -0.039281    0.066340   -0.098289   -0.067577    0.068224    0.064081   -0.080230   -0.060826    9.514594   -3.999429   10.597314    0.081900    0.196809    0.069412   -0.018210   -0.007326    0.044208    0.045433   -0.015138   -0.016769   -0.063982   -0.046375   -0.059442   -0.019122    0.003190   -0.017839
 22Z    -0.352241   -0.470157   -0.358692    3.809895   -0.629108    2.883988    0.183713   -0.080718    0.371020   -0.187156    0.247460    0.273841    0.265464    0.211014   -0.189670    0.049146    0.197898    0.033063    0.458347    0.168242    0.450148   -0.491893    0.090891    0.451914    0.679372    0.045199   -1.111161   45.259572   -9.664548   53.855069   -0.787091   -0.774832   -0.623922   -0.354813    0.085359    0.076824    0.081666    0.034162   -0.357274   -0.251974   -0.236439   -0.239294   -0.115984    0.176649   -0.250486    0.151561   -0.092399   -0.190278   -0.162626   -0.055447    0.117875   -0.000130   -0.189895    0.001194   -0.255772   -0.152067   -0.252367    0.367841   -0.032124   -0.332825   -0.476959    0.046584    0.510208  -48.411614   10.577219  -55.570569    0.325657    0.554220    0.270970    0.163491   -0.037125   -0.112577   -0.108492    0.004766    0.118299    0.094384    0.127180    0.067559    0.066637   -0.151984    0.107142
 23X     0.107026    0.194102   -0.102080   -0.738418    2.003605    0.500729   -0.139622    0.008660   -0.131576    0.027967   -0.086384   -0.064059   -0.049499   -0.085230    0.016609   -0.034825   -0.110145    0.078725   -0.066048   -0.025218   -0.066030    0.168350    0.065105    0.147537   -0.417333   -0.305983    0.504675   -0.495130   -0.337772   -0.699597    9.493671   22.425244    4.767153    0.084197    0.018088    0.025193    0.044693    0.021885    0.066610    0.068054    0.134450    0.060660   -0.003929    0.011121   -0.008784   -0.038903    0.039031    0.041692    0.017928    0.007705   -0.013134    0.003107    0.033105   -0.027457    0.020750   -0.016998    0.032156   -0.085504   -0.012956    0.036641    0.239398    0.027022   -0.210732    0.258280    0.077499    0.275833   -8.297025  -24.018685   -5.127725   -0.068408    0.004229    0.019383   -0.001400   -0.007244   -0.037538   -0.082620   -0.073229   -0.076174   -0.014755    0.008991   -0.008708
 23Y     0.082761    0.354330    0.079005    1.921940    5.228260    1.528015   -0.511997   -0.399606   -0.507931    0.223941   -0.222761   -0.235610   -0.259344   -0.177284    0.244064    0.013222   -0.323435    0.035685   -0.281466   -0.286852   -0.261218    0.792647   -0.292229   -0.915081   -0.966322   -0.132009    0.698188   -0.838724   -0.512894   -0.859385   22.715435   86.935197   17.669827    0.480856   -0.108512   -0.070532   -0.111837   -0.031142    0.510309    0.456248    0.707605    0.401505    0.162452    0.002951    0.181058   -0.153472    0.034310    0.158035    0.164101    0.011412   -0.157364   -0.058845    0.233350   -0.071976    0.162443    0.080718    0.161725   -0.519678    0.076697    0.574919    0.606945   -0.019972   -0.458068    0.482231    0.142626    0.516571  -24.009841  -91.033653  -18.651623   -0.275086    0.032079    0.139678    0.162652   -0.020800   -0.282411   -0.297049   -0.400913   -0.257505   -0.144211    0.122529   -0.169882
 23Z    -0.089978    0.370795    0.042803    0.518173    2.052601   -0.975443   -0.174945    0.116862   -0.224776    0.045041   -0.185318   -0.079982   -0.106714   -0.168339    0.071725    0.009245   -0.103556   -0.080928   -0.008725   -0.094688   -0.002762    0.558986   -0.448603   -0.322502    0.100112   -0.035031    0.253995   -0.860718   -0.485435   -0.718580    4.724234   16.973996    7.080925    0.164110   -0.047929    0.033751   -0.000287   -0.016770    0.187955    0.062402    0.044017    0.052772    0.015510   -0.002161    0.015188   -0.025939    0.005038    0.016948    0.044860    0.024796   -0.054191   -0.003293    0.018615    0.013280   -0.013208   -0.006735   -0.024563   -0.198295    0.075948    0.166419    0.009954    0.007903   -0.076817    0.368290    0.108404    0.358844   -5.075259  -18.202762   -5.589131   -0.036289   -0.003512    0.000697    0.029119   -0.005358   -0.071656   -0.047531    0.018745   -0.052523   -0.008858   -0.011525   -0.021449
 24X    -0.220123    0.520426    0.269489   -0.245993   -0.397156    0.453271    2.496414   -0.480195   -3.834050    0.785190   -0.112090   -0.568235   -0.461442   -0.179903    0.195804    0.053629   -0.617529    0.069323   -0.131498   -0.067350   -0.182393    0.811418   -0.012852   -0.607724   -0.473061    0.213474    0.149302   -0.082251    0.048312   -0.175059    0.048043    0.479448   -0.002041   63.543690   -5.555449  -44.322192   -0.411866    0.096374    0.392797    0.298515    0.787051    0.639753    0.204358   -0.720594    0.790981   -0.349925    0.066382    0.280997    0.226397    0.050339   -0.190684   -0.102722    0.308771   -0.075873    0.120889    0.063110    0.189203   -0.364977   -0.022197    0.315240    0.231718   -0.079773   -0.153290    0.122729   -0.032788    0.223769   -0.134407   -0.230644    0.080354  -65.512425    5.909783   46.951947    0.035136   -0.025061   -0.098150   -0.273396   -0.485990   -0.356383   -0.214041    0.476100   -0.436158
 24Y    -0.013587   -0.042296   -0.013541    0.046539    0.014330   -0.025300   -0.371416   -2.223654    0.344954   -0.022638    0.070998    0.149265   -0.089219    0.038290    0.084809   -0.024289   -0.090454    0.007831   -0.024310    0.016293   -0.033775   -0.109987    0.048482   -0.004757    0.051530    0.031176   -0.029502   -0.045294    0.008375    0.001425    0.013860   -0.084119    0.030142   -5.624682    4.652084    4.228259    0.075433    0.448676   -0.060041    0.051114   -0.037115   -0.360476   -0.080141    0.157169    0.240463    0.162401    0.006325   -0.125262    0.022182   -0.005733   -0.037281   -0.006565    0.008819    0.002028   -0.006440   -0.009076    0.008585   -0.001971    0.008069    0.004024   -0.036111    0.001568    0.011794   -0.010529    0.007243   -0.020958   -0.004773    0.031721   -0.003048    6.041843   -2.969368   -4.471510   -0.022721   -0.103951    0.014853    0.022405    0.054781    0.096901    0.007368   -0.038631   -0.039882
 24Z     0.092688   -0.339385   -0.195678    0.103050    0.305042   -0.283277   -4.139997    0.416806    1.182821   -0.511456    0.183206    0.585717    0.261631    0.096376   -0.028452    0.039431    0.271697    0.054719   -0.005451    0.115099   -0.030107   -0.537203   -0.077632    0.594316    0.233605   -0.092340    0.000218    0.011484   -0.114680    0.010448    0.018500   -0.268833    0.086658  -44.090709    4.163727   37.299262    0.645702   -0.057255    0.087970   -0.013573   -0.941348   -0.605536    0.106168    0.824887   -0.779313    0.376361   -0.068430   -0.351850   -0.134178   -0.031039    0.051885    0.024459   -0.131055   -0.009115   -0.062505   -0.063478   -0.097010    0.417695   -0.001240   -0.343628   -0.119129    0.032445    0.038719   -0.059222    0.041719   -0.111715    0.035234    0.133249   -0.024152   47.184322   -4.459194  -37.823764   -0.170808    0.017863    0.032811    0.177713    0.484084    0.288457    0.116187   -0.440289    0.369597
 25X    -0.262930   -0.367444    0.121387   -0.243573    0.414479    0.023312    1.556740   -0.539826   -4.104672    0.010377    0.127026    0.240322    0.654739    0.093999   -0.525483    0.096592    0.287659    0.033484   -0.017132    0.119469   -0.028334   -0.031191   -0.080271    0.275824    0.683079   -0.185408   -0.511726    0.003161   -0.125912    0.033482    0.073437   -0.332606    0.059696   -0.048604    0.086993    0.759077   41.910074   -6.087581  -45.006038   -0.875498   -1.049094   -0.009994   -0.729942    1.118023   -0.148212    0.034139   -0.051154   -0.132507   -0.388610    0.007049    0.423482   -0.008718   -0.144618    0.054100   -0.109902   -0.064303   -0.062638    0.043190    0.032440   -0.110717   -0.401602    0.077287    0.405131   -0.108745    0.061876   -0.086012   -0.003276    0.171665    0.032318    0.107476   -0.024117   -0.229416  -42.665521    6.457739   48.093717    0.392638    0.536081    0.163863    0.329599   -0.539451    0.236553
 25Y     0.057867    0.016099   -0.044838    0.028372   -0.048870    0.005460   -0.459612   -2.224263    0.511844    0.052369    0.015404   -0.052546    0.019582    0.069551    0.143175   -0.000799   -0.114299    0.010821   -0.030217    0.020104    0.018283   -0.004124    0.050959    0.014676   -0.196141    0.068076    0.085060   -0.036949    0.013810   -0.045912    0.036144   -0.003106    0.058630   -0.032036    0.450632   -0.003069   -6.033181    5.118332    7.296902   -0.293376    0.021787    0.021922    0.327597    0.075087   -0.093147   -0.030436    0.001293    0.034316   -0.018640    0.001807    0.002618   -0.004402    0.048935   -0.011395    0.034493    0.000769    0.016498    0.005275   -0.019457   -0.015814    0.126658   -0.007965   -0.144605    0.002331   -0.002851    0.006473   -0.008581   -0.003232   -0.008782   -0.007788   -0.104156    0.018658    6.527976   -3.448309   -7.801627    0.036501   -0.024333   -0.003743   -0.098882    0.028198   -0.019859
 25Z     0.332817    0.430040   -0.285613    0.279481   -0.455428   -0.220440   -3.830549    0.541794    2.157919    0.184755   -0.235713   -0.416332   -0.569058    0.015503    0.738634    0.020907   -0.551975    0.098569   -0.174175   -0.060426   -0.114824    0.205904    0.137832   -0.431770   -0.545011    0.094126    0.752572   -0.118965    0.029821   -0.102397    0.005974    0.572462    0.000209    0.429029   -0.056098   -0.344728  -45.199995    7.395260   58.491531    0.732826    0.650418    0.243564    0.611897   -0.690956    0.324742   -0.185729    0.073503    0.217815    0.301956   -0.002655   -0.344318   -0.040031    0.268728   -0.132827    0.189079    0.043237    0.101965   -0.176719   -0.048715    0.197279    0.308554   -0.076715   -0.273196    0.168228   -0.037470    0.115858   -0.041108   -0.307405   -0.082039   -0.085756   -0.013997    0.003769   47.895791   -7.714478  -60.231177   -0.380816   -0.437276   -0.195972   -0.319284    0.436583   -0.268794
 26X     0.180719    0.170181   -0.043760   -0.039134   -0.487632    0.029216    0.230415    3.062339    1.482076    0.145613   -0.086976   -0.279009   -0.200329   -0.041228    0.088693   -0.008913   -0.362256    0.019057   -0.180825   -0.121382   -0.084154    0.131786    0.084480   -0.296627   -0.217921    0.096332    0.043708   -0.048643    0.171765   -0.091952    0.102818    0.465023    0.061894    0.253907   -0.050563   -0.101261   -0.675426   -0.264798    0.459932   25.521675   34.930831   18.599822    0.102728   -0.460211   -0.036782   -0.115080    0.030712    0.139361    0.050998    0.003300   -0.038898   -0.024704    0.163016   -0.042314    0.119743    0.054133    0.084857   -0.125145   -0.022959    0.165985    0.096071   -0.037635   -0.030002    0.078303   -0.086976    0.100206   -0.049060   -0.237157   -0.038681   -0.218640    0.045975    0.186414    0.358508    0.043033   -0.267250  -25.392477  -37.347025  -20.027122   -0.076985    0.285676   -0.083409
 26Y     0.194600    0.269289    0.207196    0.102020   -0.581366    0.166789    2.980341    3.305728    2.524218    0.052332   -0.164318   -0.264092   -0.290053   -0.140344    0.069353   -0.009292   -0.296734    0.020557   -0.183720   -0.124598   -0.182027    0.102820    0.174661   -0.319028   -0.312161    0.199340    0.060987   -0.070733    0.137466   -0.086693    0.173397    0.644341    0.130239    0.509804   -0.115603   -0.935615   -0.891144    0.098126    0.428570   34.890345   58.594966   29.357929    0.040608   -1.649927    0.279038   -0.103670    0.021878    0.120539    0.129408    0.004078   -0.104690   -0.043184    0.116520   -0.050100    0.113307    0.035348    0.121370   -0.140811   -0.053338    0.181105    0.176025   -0.078227   -0.114432    0.082763   -0.096739    0.105052   -0.061759   -0.394816   -0.029423   -0.442758    0.073748    0.467558    0.463164   -0.048110   -0.400349  -37.293350  -60.723997  -31.472355   -0.168300    0.792627   -0.281696
 26Z    -0.035510    0.164159    0.133270   -0.033171   -0.446700   -0.017483    1.472235    2.759108   -0.185741    0.098527   -0.066918   -0.208441   -0.227351   -0.042677    0.111443   -0.016894   -0.335310    0.008740   -0.064319   -0.128977   -0.159600    0.086210    0.058513   -0.242283   -0.251921    0.081034    0.081637   -0.048720    0.166399   -0.072378    0.088210    0.350645    0.050488    0.448592   -0.420860   -0.575912   -0.041048   -0.039039    0.233399   18.542768   29.324844   19.010573   -0.097641   -0.303012    0.106087   -0.083510   -0.007560    0.054328    0.096689   -0.006929   -0.090643   -0.021495    0.144264   -0.046851    0.088027    0.046025    0.105263   -0.079901   -0.016018    0.102538    0.136457   -0.036883   -0.092593    0.074025   -0.095046    0.078369   -0.015680   -0.155943   -0.006704   -0.305173    0.124029    0.308247    0.167799    0.006465   -0.165572  -19.965971  -31.324878  -18.445221   -0.011234    0.201263   -0.074963
 27X    -0.026277    0.414213   -0.048832    0.117978   -0.119897   -0.052317   -0.125611   -2.411378    1.629417    0.081900   -0.094458   -0.231749   -0.228078   -0.075094    0.061720    0.072073   -0.395610    0.120086   -0.037061   -0.150151   -0.025610    0.099707    0.025331   -0.179474   -0.167632    0.043217    0.062957   -0.125130    0.069763   -0.040329   -0.015804    0.245143   -0.040745    0.197509    0.016897   -0.002087   -0.605869    0.416561    0.368655    0.056771    0.147429   -0.131216   18.441681  -28.179438   19.606282   -0.095487    0.031715    0.126366    0.105651    0.013502   -0.071332   -0.041945    0.209454   -0.063136    0.075765    0.078602    0.077560   -0.071811    0.000704    0.084343    0.043246    0.000975   -0.054551    0.078855   -0.018508    0.062933   -0.012660   -0.105242    0.004032   -0.182252    0.003040    0.154046    0.337587   -0.122390   -0.292803   -0.054466   -0.143012   -0.002452  -17.918640   30.098632  -21.121766
 27Y    -0.123838   -0.556731   -0.068101   -0.212130    0.221571   -0.207830   -2.310193    2.889299   -3.029613   -0.076252    0.211343    0.244012    0.260857    0.186353   -0.093548   -0.170640    0.650949   -0.233822    0.051439    0.108584    0.045020   -0.052244   -0.109117    0.252668    0.239434   -0.125778   -0.020635    0.132936   -0.110552    0.147428   -0.005391   -0.236193    0.016802   -0.466852    0.100564    0.835944    0.923167   -0.108977   -0.426157   -0.249895   -1.581322   -0.032563  -28.146504   55.991507  -36.627601    0.105765   -0.081451   -0.151585   -0.166781   -0.056252    0.109852    0.078399   -0.449941    0.121559   -0.092446   -0.073216   -0.083445    0.091948    0.011602   -0.128970   -0.134826    0.027894    0.080469   -0.095986    0.043390   -0.101628    0.023085    0.079173    0.023282    0.413066   -0.041748   -0.421658   -0.460358    0.075997    0.392374    0.267592    0.782222    0.177848   30.176650  -57.849170   39.179900
 27Z    -0.024951    0.471334   -0.108267   -0.044579   -0.118312    0.139860    1.486174   -3.022285    0.618117    0.045070   -0.108896   -0.222100   -0.249395   -0.088115    0.073144    0.090466   -0.475390    0.127670   -0.005162   -0.150454    0.007273    0.067280    0.015894   -0.176671   -0.192800    0.034449    0.067620   -0.031987    0.049850   -0.149484   -0.028051    0.269981   -0.059509    0.590239    0.250494   -0.748826   -0.151086    0.073782    0.317097   -0.017145    0.508401    0.080722   19.702371  -36.735987   29.017332   -0.086703    0.034842    0.112038    0.157864    0.019507   -0.118281   -0.070364    0.283567   -0.105504    0.087416    0.078772    0.065367   -0.080548   -0.000252    0.055071    0.110182   -0.025374   -0.087904    0.069193   -0.017691    0.099518   -0.017626   -0.171326   -0.019709   -0.391855   -0.037103    0.356259    0.195266   -0.053730   -0.232350   -0.051100   -0.260397   -0.055617  -21.158169   39.174438  -29.052869
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   63.128492 THz   396.648014 2PiTHz 2105.739772 cm-1   261.078551 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.001916    0.004897    0.001403  
      9.433209 11.419250  9.274150     0.001639   -0.004428    0.002401  
     11.170888 10.085943 11.208534    -0.003489   -0.000021   -0.003749  
     10.785265  8.420364  8.158017     0.175954   -0.041537   -0.192324  
      8.018724  8.654755 10.884279    -0.193261   -0.009313    0.172665  
      9.868486  6.773689 10.151492     0.046191   -0.178761    0.062684  
      8.070258  8.114689  8.199454    -0.130261   -0.044033   -0.129419  
     10.865138 11.277772  7.964531     0.179752    0.008847   -0.188723  
      8.000200 11.501853 10.588010    -0.203779    0.037886    0.161338  
      8.161827 11.641470  7.870793    -0.123995    0.026094   -0.138665  
      9.950147 13.208556  9.681520     0.047591    0.176314    0.037687  
     12.552940  9.924988  9.847459     0.200331   -0.019009   -0.154796  
      9.739744 10.270334 12.512996    -0.167123    0.026092    0.194736  
     12.066127 11.593341 11.957413     0.090964    0.144384    0.076204  
     11.920960  8.630249 12.183681     0.077562   -0.143990    0.099588  
     11.547474  8.223799  7.307977    -0.135473    0.034108    0.150283  
      7.148982  8.596760 11.647362     0.150797    0.009512   -0.132890  
     10.135355  5.706493 10.518515    -0.036094    0.142462   -0.049170  
      7.270001  7.838820  7.406873     0.103188    0.035032    0.102687  
     11.654022 11.332352  7.117807    -0.138134   -0.009151    0.147804  
      7.095871 11.686801 11.288068     0.159058   -0.031942   -0.123992  
      7.396073 11.810420  7.016335     0.098353   -0.020950    0.109873  
     10.245047 14.306569  9.910041    -0.037808   -0.140147   -0.029537  
     13.481166  9.838412  9.159704    -0.157583    0.014691    0.117354  
      9.005977 10.389221 13.401691     0.127454   -0.020265   -0.153037  
     12.633353 12.484660 12.435698    -0.072309   -0.114161   -0.060857  
     12.389884  7.762074 12.792887    -0.060989    0.113827   -0.079293  
 
   2 f  =   61.431084 THz   385.982881 2PiTHz 2049.120316 cm-1   254.058631 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.000041   -0.003241    0.000566  
      9.433209 11.419250  9.274150     0.000777   -0.003556    0.001253  
     11.170888 10.085943 11.208534     0.000611   -0.002422    0.000887  
     10.785265  8.420364  8.158017    -0.157882    0.031221    0.170292  
      8.018724  8.654755 10.884279     0.170622    0.003018   -0.155175  
      9.868486  6.773689 10.151492    -0.069883    0.264785   -0.094835  
      8.070258  8.114689  8.199454     0.133881    0.039667    0.132935  
     10.865138 11.277772  7.964531     0.215857    0.004231   -0.222013  
      8.000200 11.501853 10.588010    -0.232538    0.037782    0.186890  
      8.161827 11.641470  7.870793    -0.178437    0.032118   -0.198721  
      9.950147 13.208556  9.681520     0.084693    0.298892    0.067592  
     12.552940  9.924988  9.847459    -0.038600    0.002081    0.030887  
      9.739744 10.270334 12.512996     0.037366   -0.007330   -0.041289  
     12.066127 11.593341 11.957413     0.000901   -0.001487    0.001231  
     11.920960  8.630249 12.183681    -0.058710    0.108829   -0.075742  
     11.547474  8.223799  7.307977     0.121780   -0.029824   -0.134671  
      7.148982  8.596760 11.647362    -0.135431   -0.007894    0.119565  
     10.135355  5.706493 10.518515     0.053676   -0.211527    0.073799  
      7.270001  7.838820  7.406873    -0.106497   -0.035205   -0.105521  
     11.654022 11.332352  7.117807    -0.165820   -0.010024    0.177793  
      7.095871 11.686801 11.288068     0.184276   -0.036711   -0.143298  
      7.396073 11.810420  7.016335     0.141287   -0.029836    0.157518  
     10.245047 14.306569  9.910041    -0.065194   -0.238488   -0.050719  
     13.481166  9.838412  9.159704     0.030981   -0.002698   -0.023322  
      9.005977 10.389221 13.401691    -0.028108    0.004466    0.033535  
     12.633353 12.484660 12.435698     0.000385    0.001156    0.000294  
     12.389884  7.762074 12.792887     0.046088   -0.085976    0.059900  
 
   3 f  =   61.378969 THz   385.655435 2PiTHz 2047.381959 cm-1   253.843102 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.001874    0.001247    0.001824  
      9.433209 11.419250  9.274150     0.001663    0.000317    0.001695  
     11.170888 10.085943 11.208534     0.002677    0.000203    0.002840  
     10.785265  8.420364  8.158017     0.137112   -0.027640   -0.147120  
      8.018724  8.654755 10.884279    -0.153951   -0.003509    0.141858  
      9.868486  6.773689 10.151492     0.039052   -0.140195    0.052336  
      8.070258  8.114689  8.199454    -0.182451   -0.058287   -0.180794  
     10.865138 11.277772  7.964531     0.074017    0.002442   -0.074926  
      8.000200 11.501853 10.588010    -0.081445    0.014071    0.066495  
      8.161827 11.641470  7.870793    -0.100995    0.020904   -0.112329  
      9.950147 13.208556  9.681520     0.008756    0.024290    0.007805  
     12.552940  9.924988  9.847459    -0.237289    0.023224    0.191143  
      9.739744 10.270334 12.512996     0.200560   -0.030075   -0.222640  
     12.066127 11.593341 11.957413    -0.158449   -0.258975   -0.132779  
     11.920960  8.630249 12.183681    -0.122901    0.238434   -0.159323  
     11.547474  8.223799  7.307977    -0.105292    0.025964    0.116701  
      7.148982  8.596760 11.647362     0.123463    0.007457   -0.108781  
     10.135355  5.706493 10.518515    -0.028980    0.113410   -0.039821  
      7.270001  7.838820  7.406873     0.144259    0.048263    0.142652  
     11.654022 11.332352  7.117807    -0.056862   -0.003661    0.060301  
      7.095871 11.686801 11.288068     0.065266   -0.012834   -0.051172  
      7.396073 11.810420  7.016335     0.079118   -0.017389    0.088321  
     10.245047 14.306569  9.910041    -0.006277   -0.020885   -0.005148  
     13.481166  9.838412  9.159704     0.191078   -0.018230   -0.144038  
      9.005977 10.389221 13.401691    -0.151664    0.023780    0.179796  
     12.633353 12.484660 12.435698     0.127159    0.203204    0.106800  
     12.389884  7.762074 12.792887     0.099026   -0.187284    0.129485  
 
   4 f  =   60.491587 THz   380.079851 2PiTHz 2017.782086 cm-1   250.173184 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.001285    0.004867    0.001399  
      9.433209 11.419250  9.274150     0.001226   -0.004652    0.002214  
     11.170888 10.085943 11.208534    -0.003647    0.000383   -0.003431  
     10.785265  8.420364  8.158017    -0.114497    0.028208    0.126601  
      8.018724  8.654755 10.884279     0.159244    0.007902   -0.141837  
      9.868486  6.773689 10.151492     0.064814   -0.247522    0.088577  
      8.070258  8.114689  8.199454    -0.166476   -0.053270   -0.165163  
     10.865138 11.277772  7.964531    -0.108887   -0.005811    0.115174  
      8.000200 11.501853 10.588010     0.154218   -0.029833   -0.120931  
      8.161827 11.641470  7.870793    -0.175848    0.034465   -0.195467  
      9.950147 13.208556  9.681520     0.073460    0.262142    0.057779  
     12.552940  9.924988  9.847459    -0.141472    0.013426    0.108227  
      9.739744 10.270334 12.512996     0.134350   -0.021252   -0.157574  
     12.066127 11.593341 11.957413     0.109095    0.176399    0.091447  
     11.920960  8.630249 12.183681     0.098361   -0.187951    0.128498  
     11.547474  8.223799  7.307977     0.090199   -0.023329   -0.101012  
      7.148982  8.596760 11.647362    -0.128970   -0.008286    0.112351  
     10.135355  5.706493 10.518515    -0.051258    0.201161   -0.070247  
      7.270001  7.838820  7.406873     0.134291    0.044779    0.132496  
     11.654022 11.332352  7.117807     0.085742    0.005884   -0.092287  
      7.095871 11.686801 11.288068    -0.125026    0.025625    0.096624  
      7.396073 11.810420  7.016335     0.141453   -0.029857    0.157540  
     10.245047 14.306569  9.910041    -0.057955   -0.212677   -0.044770  
     13.481166  9.838412  9.159704     0.113136   -0.010760   -0.084247  
      9.005977 10.389221 13.401691    -0.105493    0.017227    0.127195  
     12.633353 12.484660 12.435698    -0.088960   -0.141312   -0.074629  
     12.389884  7.762074 12.792887    -0.080247    0.151005   -0.104710  
 
   5 f  =   60.415450 THz   379.601469 2PiTHz 2015.242438 cm-1   249.858308 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.003124    0.000060   -0.003247  
      9.433209 11.419250  9.274150     0.003605   -0.000596   -0.003148  
     11.170888 10.085943 11.208534     0.003258   -0.000443   -0.003294  
     10.785265  8.420364  8.158017    -0.226701    0.055363    0.250257  
      8.018724  8.654755 10.884279    -0.224120   -0.011222    0.199502  
      9.868486  6.773689 10.151492     0.007856   -0.017707    0.003349  
      8.070258  8.114689  8.199454    -0.009768   -0.004189   -0.015389  
     10.865138 11.277772  7.964531    -0.228076   -0.011684    0.240330  
      8.000200 11.501853 10.588010    -0.250795    0.047525    0.197297  
      8.161827 11.641470  7.870793    -0.001978    0.000737   -0.008536  
      9.950147 13.208556  9.681520     0.007282    0.015052    0.000300  
     12.552940  9.924988  9.847459    -0.234823    0.022231    0.179703  
      9.739744 10.270334 12.512996    -0.180369    0.028564    0.211462  
     12.066127 11.593341 11.957413     0.007573    0.007691    0.001680  
     11.920960  8.630249 12.183681     0.009632   -0.013600    0.006619  
     11.547474  8.223799  7.307977     0.187948   -0.047451   -0.209397  
      7.148982  8.596760 11.647362     0.189569    0.011415   -0.165733  
     10.135355  5.706493 10.518515    -0.004345    0.014364   -0.004168  
      7.270001  7.838820  7.406873     0.009445    0.003432    0.010940  
     11.654022 11.332352  7.117807     0.188795    0.011920   -0.202119  
      7.095871 11.686801 11.288068     0.211661   -0.042537   -0.164195  
      7.396073 11.810420  7.016335     0.003326   -0.000834    0.005435  
     10.245047 14.306569  9.910041    -0.004250   -0.012424   -0.001769  
     13.481166  9.838412  9.159704     0.196550   -0.018881   -0.147571  
      9.005977 10.389221 13.401691     0.148783   -0.024109   -0.177677  
     12.633353 12.484660 12.435698    -0.004439   -0.006350   -0.002659  
     12.389884  7.762074 12.792887    -0.006420    0.010750   -0.006703  
 
   6 f  =   59.981043 THz   376.872008 2PiTHz 2000.752171 cm-1   248.061743 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.000073    0.003114   -0.000021  
      9.433209 11.419250  9.274150    -0.001923    0.006773   -0.002744  
     11.170888 10.085943 11.208534    -0.002968    0.001972   -0.003415  
     10.785265  8.420364  8.158017    -0.072767    0.017928    0.079921  
      8.018724  8.654755 10.884279     0.099502    0.005503   -0.089626  
      9.868486  6.773689 10.151492     0.041273   -0.163027    0.056968  
      8.070258  8.114689  8.199454    -0.007352   -0.001786   -0.007131  
     10.865138 11.277772  7.964531     0.211870    0.011549   -0.223637  
      8.000200 11.501853 10.588010    -0.248608    0.047776    0.195667  
      8.161827 11.641470  7.870793     0.169050   -0.033943    0.188106  
      9.950147 13.208556  9.681520    -0.082094   -0.298381   -0.064335  
     12.552940  9.924988  9.847459    -0.153480    0.015524    0.117012  
      9.739744 10.270334 12.512996     0.133852   -0.020499   -0.158773  
     12.066127 11.593341 11.957413     0.034972    0.058373    0.029408  
     11.920960  8.630249 12.183681     0.122016   -0.228936    0.158763  
     11.547474  8.223799  7.307977     0.057757   -0.015029   -0.064169  
      7.148982  8.596760 11.647362    -0.081441   -0.005576    0.071364  
     10.135355  5.706493 10.518515    -0.033803    0.134627   -0.046604  
      7.270001  7.838820  7.406873     0.005300    0.001523    0.005447  
     11.654022 11.332352  7.117807    -0.168776   -0.011646    0.180878  
      7.095871 11.686801 11.288068     0.202025   -0.041267   -0.156142  
      7.396073 11.810420  7.016335    -0.137496    0.029301   -0.153177  
     10.245047 14.306569  9.910041     0.066370    0.244325    0.051395  
     13.481166  9.838412  9.159704     0.123700   -0.011900   -0.091749  
      9.005977 10.389221 13.401691    -0.106008    0.017030    0.128575  
     12.633353 12.484660 12.435698    -0.028497   -0.046287   -0.023925  
     12.389884  7.762074 12.792887    -0.100376    0.187374   -0.130647  
 
   7 f  =   59.968726 THz   376.794619 2PiTHz 2000.341328 cm-1   248.010805 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.002079   -0.005886   -0.001869  
      9.433209 11.419250  9.274150     0.000302   -0.001179    0.000144  
     11.170888 10.085943 11.208534    -0.003900    0.000156   -0.004005  
     10.785265  8.420364  8.158017     0.198991   -0.049524   -0.219961  
      8.018724  8.654755 10.884279    -0.221897   -0.012443    0.196891  
      9.868486  6.773689 10.151492    -0.064386    0.248746   -0.087977  
      8.070258  8.114689  8.199454     0.209338    0.068044    0.207582  
     10.865138 11.277772  7.964531    -0.038457   -0.002725    0.040170  
      8.000200 11.501853 10.588010     0.033044   -0.006867   -0.026347  
      8.161827 11.641470  7.870793    -0.020375    0.003982   -0.022842  
      9.950147 13.208556  9.681520     0.023175    0.083140    0.018085  
     12.552940  9.924988  9.847459    -0.215315    0.019810    0.163262  
      9.739744 10.270334 12.512996     0.158220   -0.025967   -0.187742  
     12.066127 11.593341 11.957413     0.118738    0.190828    0.099491  
     11.920960  8.630249 12.183681     0.091143   -0.171944    0.118044  
     11.547474  8.223799  7.307977    -0.158892    0.041052    0.178082  
      7.148982  8.596760 11.647362     0.180117    0.012025   -0.156742  
     10.135355  5.706493 10.518515     0.051691   -0.203196    0.070830  
      7.270001  7.838820  7.406873    -0.170827   -0.057390   -0.168826  
     11.654022 11.332352  7.117807     0.031033    0.002342   -0.032581  
      7.095871 11.686801 11.288068    -0.026887    0.005649    0.021161  
      7.396073 11.810420  7.016335     0.016327   -0.003230    0.018155  
     10.245047 14.306569  9.910041    -0.018654   -0.068871   -0.014436  
     13.481166  9.838412  9.159704     0.174602   -0.016291   -0.129291  
      9.005977 10.389221 13.401691    -0.124710    0.020594    0.151292  
     12.633353 12.484660 12.435698    -0.097646   -0.154943   -0.081859  
     12.389884  7.762074 12.792887    -0.074318    0.139398   -0.096752  
 
   8 f  =   59.834485 THz   375.951157 2PiTHz 1995.863525 cm-1   247.455628 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.002793    0.003197   -0.003452  
      9.433209 11.419250  9.274150    -0.000078    0.000876   -0.000181  
     11.170888 10.085943 11.208534     0.000522    0.006062   -0.000537  
     10.785265  8.420364  8.158017    -0.004244   -0.000348    0.001375  
      8.018724  8.654755 10.884279    -0.017654   -0.001904    0.012874  
      9.868486  6.773689 10.151492     0.062072   -0.259162    0.086224  
      8.070258  8.114689  8.199454     0.283506    0.097267    0.280626  
     10.865138 11.277772  7.964531    -0.012662   -0.003403    0.016187  
      8.000200 11.501853 10.588010     0.026343   -0.007590   -0.018687  
      8.161827 11.641470  7.870793    -0.096608    0.017920   -0.107450  
      9.950147 13.208556  9.681520     0.026527    0.089748    0.021688  
     12.552940  9.924988  9.847459     0.036972   -0.001752   -0.026428  
      9.739744 10.270334 12.512996    -0.018331    0.004768    0.024031  
     12.066127 11.593341 11.957413    -0.232656   -0.365298   -0.195898  
     11.920960  8.630249 12.183681     0.121655   -0.218954    0.158118  
     11.547474  8.223799  7.307977     0.002539   -0.000243   -0.001975  
      7.148982  8.596760 11.647362     0.014414    0.001189   -0.011637  
     10.135355  5.706493 10.518515    -0.052367    0.213918   -0.072465  
      7.270001  7.838820  7.406873    -0.233413   -0.080315   -0.229922  
     11.654022 11.332352  7.117807     0.011745    0.001494   -0.012977  
      7.095871 11.686801 11.288068    -0.022015    0.005074    0.016483  
      7.396073 11.810420  7.016335     0.078233   -0.016165    0.087088  
     10.245047 14.306569  9.910041    -0.020421   -0.072818   -0.016311  
     13.481166  9.838412  9.159704    -0.029847    0.002248    0.021638  
      9.005977 10.389221 13.401691     0.015078   -0.003121   -0.018963  
     12.633353 12.484660 12.435698     0.191089    0.300268    0.160839  
     12.389884  7.762074 12.792887    -0.100149    0.182783   -0.129773  
 
   9 f  =   59.803682 THz   375.757616 2PiTHz 1994.836048 cm-1   247.328237 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.003037   -0.000406    0.003275  
      9.433209 11.419250  9.274150     0.004415    0.002780    0.004363  
     11.170888 10.085943 11.208534     0.001583    0.003269    0.001242  
     10.785265  8.420364  8.158017    -0.012732    0.000192    0.013879  
      8.018724  8.654755 10.884279     0.012429   -0.002055   -0.011243  
      9.868486  6.773689 10.151492    -0.073995    0.293474   -0.101614  
      8.070258  8.114689  8.199454    -0.138487   -0.050971   -0.136885  
     10.865138 11.277772  7.964531    -0.019990    0.000175    0.023291  
      8.000200 11.501853 10.588010     0.014958   -0.001315   -0.009886  
      8.161827 11.641470  7.870793    -0.296981    0.067507   -0.331465  
      9.950147 13.208556  9.681520    -0.101053   -0.384212   -0.077792  
     12.552940  9.924988  9.847459     0.027663   -0.001980   -0.024425  
      9.739744 10.270334 12.512996    -0.020179    0.003678    0.019430  
     12.066127 11.593341 11.957413    -0.072087   -0.108725   -0.061086  
     11.920960  8.630249 12.183681     0.099789   -0.186621    0.129973  
     11.547474  8.223799  7.307977     0.009414   -0.001644   -0.010580  
      7.148982  8.596760 11.647362    -0.009540    0.000084    0.008361  
     10.135355  5.706493 10.518515     0.060427   -0.241473    0.083221  
      7.270001  7.838820  7.406873     0.115482    0.040952    0.113378  
     11.654022 11.332352  7.117807     0.016480    0.000812   -0.018505  
      7.095871 11.686801 11.288068    -0.011360    0.001857    0.008271  
      7.396073 11.810420  7.016335     0.244813   -0.055192    0.273057  
     10.245047 14.306569  9.910041     0.084153    0.317210    0.063850  
     13.481166  9.838412  9.159704    -0.023032    0.002006    0.017878  
      9.005977 10.389221 13.401691     0.014384   -0.002453   -0.016025  
     12.633353 12.484660 12.435698     0.059292    0.091464    0.050022  
     12.389884  7.762074 12.792887    -0.082190    0.152805   -0.106806  
 
  10 f  =   59.523763 THz   373.998833 2PiTHz 1985.498953 cm-1   246.170584 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.000811   -0.000150    0.001689  
      9.433209 11.419250  9.274150     0.001046   -0.000599   -0.001289  
     11.170888 10.085943 11.208534     0.000389    0.000549   -0.000089  
     10.785265  8.420364  8.158017     0.263234   -0.066546   -0.291236  
      8.018724  8.654755 10.884279     0.300978    0.018488   -0.267985  
      9.868486  6.773689 10.151492    -0.011353    0.024747   -0.003362  
      8.070258  8.114689  8.199454    -0.020147   -0.005084   -0.010383  
     10.865138 11.277772  7.964531    -0.245848   -0.015602    0.259555  
      8.000200 11.501853 10.588010    -0.269557    0.053443    0.211594  
      8.161827 11.641470  7.870793     0.021623   -0.004356    0.014819  
      9.950147 13.208556  9.681520     0.015862    0.043234    0.004851  
     12.552940  9.924988  9.847459    -0.031373    0.001556    0.023894  
      9.739744 10.270334 12.512996    -0.033080    0.006835    0.039691  
     12.066127 11.593341 11.957413    -0.023930   -0.038279   -0.021112  
     11.920960  8.630249 12.183681     0.010616   -0.017860    0.012372  
     11.547474  8.223799  7.307977    -0.222481    0.057352    0.247991  
      7.148982  8.596760 11.647362    -0.257285   -0.017438    0.225159  
     10.135355  5.706493 10.518515     0.006768   -0.020430    0.005182  
      7.270001  7.838820  7.406873     0.014408    0.004288    0.010902  
     11.654022 11.332352  7.117807     0.206741    0.014705   -0.221452  
      7.095871 11.686801 11.288068     0.230693   -0.047342   -0.178903  
      7.396073 11.810420  7.016335    -0.015728    0.003373   -0.014312  
     10.245047 14.306569  9.910041    -0.011172   -0.035961   -0.005882  
     13.481166  9.838412  9.159704     0.027149   -0.001878   -0.020213  
      9.005977 10.389221 13.401691     0.027702   -0.005135   -0.033584  
     12.633353 12.484660 12.435698     0.019998    0.031777    0.017237  
     12.389884  7.762074 12.792887    -0.008399    0.014949   -0.010497  
 
  11 f  =   59.478152 THz   373.712248 2PiTHz 1983.977519 cm-1   245.981951 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.003025   -0.002500    0.003092  
      9.433209 11.419250  9.274150    -0.003264   -0.002629   -0.003162  
     11.170888 10.085943 11.208534    -0.000082    0.005006   -0.000165  
     10.785265  8.420364  8.158017    -0.048590    0.012356    0.054077  
      8.018724  8.654755 10.884279    -0.058105   -0.003262    0.051224  
      9.868486  6.773689 10.151492    -0.066192    0.276418   -0.094129  
      8.070258  8.114689  8.199454    -0.210458   -0.074973   -0.210060  
     10.865138 11.277772  7.964531    -0.012088   -0.000590    0.012983  
      8.000200 11.501853 10.588010    -0.015887    0.002947    0.011880  
      8.161827 11.641470  7.870793     0.212448   -0.049329    0.236634  
      9.950147 13.208556  9.681520     0.078551    0.298457    0.059836  
     12.552940  9.924988  9.847459     0.090449   -0.008393   -0.068089  
      9.739744 10.270334 12.512996     0.073108   -0.011917   -0.086954  
     12.066127 11.593341 11.957413    -0.143606   -0.219997   -0.118874  
     11.920960  8.630249 12.183681     0.117028   -0.215323    0.154985  
     11.547474  8.223799  7.307977     0.041017   -0.010620   -0.046133  
      7.148982  8.596760 11.647362     0.049513    0.003340   -0.043276  
     10.135355  5.706493 10.518515     0.056158   -0.229145    0.078345  
      7.270001  7.838820  7.406873     0.175538    0.061358    0.173456  
     11.654022 11.332352  7.117807     0.010154    0.000704   -0.011022  
      7.095871 11.686801 11.288068     0.013528   -0.002577   -0.010133  
      7.396073 11.810420  7.016335    -0.176259    0.040152   -0.196388  
     10.245047 14.306569  9.910041    -0.065798   -0.247832   -0.049755  
     13.481166  9.838412  9.159704    -0.076980    0.007109    0.057283  
      9.005977 10.389221 13.401691    -0.061410    0.009952    0.074064  
     12.633353 12.484660 12.435698     0.117760    0.183139    0.098488  
     12.389884  7.762074 12.792887    -0.097533    0.179754   -0.127487  
 
  12 f  =   59.472200 THz   373.674851 2PiTHz 1983.778987 cm-1   245.957336 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.000469    0.000434   -0.001254  
      9.433209 11.419250  9.274150     0.001670    0.000530    0.000134  
     11.170888 10.085943 11.208534    -0.001746   -0.000933    0.001538  
     10.785265  8.420364  8.158017    -0.092134    0.022808    0.103476  
      8.018724  8.654755 10.884279    -0.114960   -0.006336    0.100536  
      9.868486  6.773689 10.151492     0.017743   -0.064485    0.019810  
      8.070258  8.114689  8.199454     0.052285    0.017780    0.048338  
     10.865138 11.277772  7.964531    -0.169430   -0.009985    0.180922  
      8.000200 11.501853 10.588010    -0.187027    0.035925    0.144860  
      8.161827 11.641470  7.870793    -0.046196    0.011215   -0.057752  
      9.950147 13.208556  9.681520    -0.013222   -0.063284   -0.015456  
     12.552940  9.924988  9.847459     0.347924   -0.032662   -0.262576  
      9.739744 10.270334 12.512996     0.283073   -0.045458   -0.337832  
     12.066127 11.593341 11.957413     0.035047    0.063851    0.039527  
     11.920960  8.630249 12.183681    -0.036478    0.056757   -0.034826  
     11.547474  8.223799  7.307977     0.078211   -0.019985   -0.088022  
      7.148982  8.596760 11.647362     0.097962    0.006337   -0.084844  
     10.135355  5.706493 10.518515    -0.013843    0.053577   -0.017546  
      7.270001  7.838820  7.406873    -0.042584   -0.014561   -0.040680  
     11.654022 11.332352  7.117807     0.142938    0.009745   -0.154111  
      7.095871 11.686801 11.288068     0.159773   -0.032295   -0.123123  
      7.396073 11.810420  7.016335     0.039784   -0.009224    0.046674  
     10.245047 14.306569  9.910041     0.012685    0.052439    0.011597  
     13.481166  9.838412  9.159704    -0.296570    0.027973    0.220440  
      9.005977 10.389221 13.401691    -0.237961    0.038613    0.287519  
     12.633353 12.484660 12.435698    -0.031838   -0.052857   -0.030133  
     12.389884  7.762074 12.792887     0.027432   -0.047075    0.031321  
 
  13 f  =   17.817207 THz   111.948812 2PiTHz  594.318027 cm-1    73.686071 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.038075   -0.095705   -0.027232  
      9.433209 11.419250  9.274150     0.106200   -0.275339    0.137821  
     11.170888 10.085943 11.208534     0.012058   -0.018608    0.013487  
     10.785265  8.420364  8.158017     0.098108    0.115100    0.021998  
      8.018724  8.654755 10.884279     0.030590    0.125859    0.088443  
      9.868486  6.773689 10.151492     0.067647    0.073452    0.055643  
      8.070258  8.114689  8.199454     0.003287    0.079931   -0.009841  
     10.865138 11.277772  7.964531    -0.263791    0.427574   -0.126690  
      8.000200 11.501853 10.588010    -0.067074    0.405090   -0.308907  
      8.161827 11.641470  7.870793     0.003252    0.279084   -0.017633  
      9.950147 13.208556  9.681520    -0.158856    0.138297   -0.194940  
     12.552940  9.924988  9.847459     0.000602   -0.001001   -0.010449  
      9.739744 10.270334 12.512996    -0.019869   -0.001371   -0.004715  
     12.066127 11.593341 11.957413     0.000677    0.013572   -0.002250  
     11.920960  8.630249 12.183681    -0.023169   -0.001729   -0.030249  
     11.547474  8.223799  7.307977     0.001178   -0.053820   -0.045190  
      7.148982  8.596760 11.647362    -0.051100   -0.053365    0.004947  
     10.135355  5.706493 10.518515    -0.034724    0.021619   -0.032745  
      7.270001  7.838820  7.406873     0.004572   -0.023685    0.013826  
     11.654022 11.332352  7.117807     0.002709   -0.149999    0.131838  
      7.095871 11.686801 11.288068     0.121768   -0.157477    0.027337  
      7.396073 11.810420  7.016335    -0.045932   -0.081328   -0.043883  
     10.245047 14.306569  9.910041     0.069451    0.020141    0.084217  
     13.481166  9.838412  9.159704     0.012245   -0.006168   -0.000423  
      9.005977 10.389221 13.401691    -0.000160   -0.003318    0.018912  
     12.633353 12.484660 12.435698     0.011039    0.012422    0.011066  
     12.389884  7.762074 12.792887    -0.007735    0.029483   -0.009399  
 
  14 f  =   17.696634 THz   111.191229 2PiTHz  590.296144 cm-1    73.187421 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.085659   -0.208499   -0.066774  
      9.433209 11.419250  9.274150    -0.020158    0.074312   -0.027068  
     11.170888 10.085943 11.208534     0.151285   -0.000304    0.156968  
     10.785265  8.420364  8.158017     0.212619    0.327725    0.055796  
      8.018724  8.654755 10.884279     0.083828    0.358567    0.185876  
      9.868486  6.773689 10.151492     0.127131    0.103850    0.112386  
      8.070258  8.114689  8.199454    -0.002961    0.183655   -0.024001  
     10.865138 11.277772  7.964531     0.059972   -0.141909    0.042028  
      8.000200 11.501853 10.588010     0.025301   -0.140564    0.072553  
      8.161827 11.641470  7.870793    -0.010983   -0.058036   -0.000576  
      9.950147 13.208556  9.681520     0.034549   -0.021754    0.030199  
     12.552940  9.924988  9.847459    -0.193001   -0.024855   -0.319078  
      9.739744 10.270334 12.512996    -0.310867   -0.017743   -0.206276  
     12.066127 11.593341 11.957413    -0.093107    0.092146   -0.106076  
     11.920960  8.630249 12.183681    -0.115817   -0.092479   -0.106096  
     11.547474  8.223799  7.307977    -0.014813   -0.114740   -0.070621  
      7.148982  8.596760 11.647362    -0.081273   -0.116314   -0.007487  
     10.135355  5.706493 10.518515    -0.050617    0.008788   -0.049412  
      7.270001  7.838820  7.406873     0.023758   -0.048718    0.030369  
     11.654022 11.332352  7.117807    -0.011597    0.037852   -0.013735  
      7.095871 11.686801 11.288068    -0.007557    0.038740   -0.015553  
      7.396073 11.810420  7.016335     0.006500    0.015496    0.003804  
     10.245047 14.306569  9.910041    -0.013042   -0.005871   -0.008878  
     13.481166  9.838412  9.159704     0.113799    0.000376    0.061720  
      9.005977 10.389221 13.401691     0.055692    0.009202    0.115957  
     12.633353 12.484660 12.435698     0.018382   -0.047472    0.023238  
     12.389884  7.762074 12.792887     0.014480    0.065686    0.006940  
 
  15 f  =   17.672204 THz   111.037734 2PiTHz  589.481266 cm-1    73.086388 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.090730    0.184289    0.073953  
      9.433209 11.419250  9.274150     0.031430   -0.045700    0.031943  
     11.170888 10.085943 11.208534     0.179052    0.030542    0.184288  
     10.785265  8.420364  8.158017    -0.183478   -0.278219   -0.032397  
      8.018724  8.654755 10.884279    -0.056340   -0.302774   -0.161625  
      9.868486  6.773689 10.151492    -0.118227   -0.086848   -0.106833  
      8.070258  8.114689  8.199454    -0.015797   -0.198836    0.008349  
     10.865138 11.277772  7.964531    -0.034642    0.081469   -0.011119  
      8.000200 11.501853 10.588010    -0.005218    0.082155   -0.045603  
      8.161827 11.641470  7.870793    -0.017966    0.068774   -0.013730  
      9.950147 13.208556  9.681520    -0.019881    0.006827   -0.019605  
     12.552940  9.924988  9.847459    -0.196189   -0.043974   -0.351878  
      9.739744 10.270334 12.512996    -0.354495   -0.034012   -0.213296  
     12.066127 11.593341 11.957413    -0.126915    0.088092   -0.150502  
     11.920960  8.630249 12.183681    -0.120550   -0.114940   -0.131656  
     11.547474  8.223799  7.307977     0.009786    0.108225    0.083815  
      7.148982  8.596760 11.647362     0.092963    0.106419    0.001817  
     10.135355  5.706493 10.518515     0.042615    0.013377    0.039773  
      7.270001  7.838820  7.406873    -0.043256    0.046211   -0.055469  
     11.654022 11.332352  7.117807     0.002439   -0.025027    0.024120  
      7.095871 11.686801 11.288068     0.021787   -0.027460    0.009058  
      7.396073 11.810420  7.016335    -0.029072   -0.014275   -0.034273  
     10.245047 14.306569  9.910041     0.004188   -0.010969    0.004682  
     13.481166  9.838412  9.159704     0.153259    0.009781    0.061927  
      9.005977 10.389221 13.401691     0.058051    0.026122    0.158623  
     12.633353 12.484660 12.435698     0.003876   -0.087775    0.015940  
     12.389884  7.762074 12.792887     0.023525    0.065271    0.024020  
 
  16 f  =   17.230026 THz   108.259447 2PiTHz  574.731791 cm-1    71.257686 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.113066   -0.077931    0.118121  
      9.433209 11.419250  9.274150    -0.084701   -0.071818   -0.087108  
     11.170888 10.085943 11.208534    -0.002325   -0.298668    0.036305  
     10.785265  8.420364  8.158017    -0.152762    0.121313   -0.178182  
      8.018724  8.654755 10.884279    -0.170462    0.125313   -0.172210  
      9.868486  6.773689 10.151492    -0.068834    0.001382   -0.069319  
      8.070258  8.114689  8.199454    -0.045834    0.064318   -0.037296  
     10.865138 11.277772  7.964531     0.123916    0.123951    0.138439  
      8.000200 11.501853 10.588010     0.134094    0.113413    0.124317  
      8.161827 11.641470  7.870793     0.022060    0.049181    0.031717  
      9.950147 13.208556  9.681520     0.056584    0.006323    0.050355  
     12.552940  9.924988  9.847459     0.004696    0.463473   -0.049451  
      9.739744 10.270334 12.512996     0.012101    0.463179   -0.054233  
     12.066127 11.593341 11.957413    -0.047245    0.141333   -0.068920  
     11.920960  8.630249 12.183681     0.042761    0.128887    0.023518  
     11.547474  8.223799  7.307977     0.062290   -0.047777    0.050995  
      7.148982  8.596760 11.647362     0.048140   -0.049140    0.065560  
     10.135355  5.706493 10.518515     0.007036    0.053610    0.004153  
      7.270001  7.838820  7.406873    -0.030544   -0.038398   -0.030797  
     11.654022 11.332352  7.117807    -0.054698   -0.048679   -0.034985  
      7.095871 11.686801 11.288068    -0.032241   -0.046415   -0.053428  
      7.396073 11.810420  7.016335     0.023761   -0.024591    0.025131  
     10.245047 14.306569  9.910041    -0.006498    0.038899   -0.002186  
     13.481166  9.838412  9.159704    -0.002705   -0.162417    0.019489  
      9.005977 10.389221 13.401691    -0.002645   -0.161959    0.017737  
     12.633353 12.484660 12.435698     0.057230    0.019962    0.059308  
     12.389884  7.762074 12.792887    -0.055958    0.034679   -0.060856  
 
  17 f  =   17.196387 THz   108.048083 2PiTHz  573.609694 cm-1    71.118564 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.156140    0.120768   -0.163438  
      9.433209 11.419250  9.274150    -0.163178   -0.147087   -0.167835  
     11.170888 10.085943 11.208534     0.000967   -0.017685    0.004544  
     10.785265  8.420364  8.158017     0.244652   -0.171191    0.251730  
      8.018724  8.654755 10.884279     0.231582   -0.176309    0.260494  
      9.868486  6.773689 10.151492     0.079362   -0.013808    0.076578  
      8.070258  8.114689  8.199454     0.056949   -0.117465    0.062900  
     10.865138 11.277772  7.964531     0.265902    0.223110    0.251069  
      8.000200 11.501853 10.588010     0.247928    0.218806    0.276501  
      8.161827 11.641470  7.870793     0.059333    0.125563    0.051650  
      9.950147 13.208556  9.681520     0.078145    0.021714    0.089272  
     12.552940  9.924988  9.847459    -0.006285    0.023491   -0.009435  
      9.739744 10.270334 12.512996     0.005813    0.031062   -0.003919  
     12.066127 11.593341 11.957413    -0.013915    0.024110   -0.008243  
     11.920960  8.630249 12.183681    -0.008946   -0.009889   -0.003975  
     11.547474  8.223799  7.307977    -0.082895    0.055114   -0.096372  
      7.148982  8.596760 11.647362    -0.092046    0.058684   -0.086683  
     10.135355  5.706493 10.518515    -0.006346   -0.074136    0.000795  
      7.270001  7.838820  7.406873     0.036326    0.056789    0.038178  
     11.654022 11.332352  7.117807    -0.085115   -0.075974   -0.099939  
      7.095871 11.686801 11.288068    -0.099901   -0.073379   -0.092962  
      7.396073 11.810420  7.016335     0.040381   -0.053655    0.048698  
     10.245047 14.306569  9.910041    -0.003394    0.076372   -0.011469  
     13.481166  9.838412  9.159704    -0.003028   -0.009105   -0.002163  
      9.005977 10.389221 13.401691    -0.006204   -0.012214   -0.007886  
     12.633353 12.484660 12.435698     0.010160    0.004289    0.006556  
     12.389884  7.762074 12.792887     0.002922   -0.001178    0.002101  
 
  18 f  =   16.976654 THz   106.667463 2PiTHz  566.280206 cm-1    70.209823 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.145883    0.127607   -0.158352  
      9.433209 11.419250  9.274150     0.145648    0.136596    0.143364  
     11.170888 10.085943 11.208534    -0.000282   -0.253229    0.025518  
     10.785265  8.420364  8.158017     0.170354   -0.160087    0.198328  
      8.018724  8.654755 10.884279     0.180264   -0.170499    0.186691  
      9.868486  6.773689 10.151492     0.063056   -0.048694    0.070883  
      8.070258  8.114689  8.199454     0.068044   -0.074700    0.072162  
     10.865138 11.277772  7.964531    -0.180532   -0.166636   -0.178565  
      8.000200 11.501853 10.588010    -0.178449   -0.154734   -0.188864  
      8.161827 11.641470  7.870793    -0.069639   -0.081831   -0.061288  
      9.950147 13.208556  9.681520    -0.061568   -0.060699   -0.051273  
     12.552940  9.924988  9.847459     0.004876    0.324887   -0.035224  
      9.739744 10.270334 12.512996     0.019783    0.322043   -0.026938  
     12.066127 11.593341 11.957413    -0.021512    0.128549   -0.027169  
     11.920960  8.630249 12.183681    -0.004177    0.102992   -0.003714  
     11.547474  8.223799  7.307977    -0.071586    0.061046   -0.066567  
      7.148982  8.596760 11.647362    -0.063639    0.062419   -0.076183  
     10.135355  5.706493 10.518515     0.007795   -0.101206    0.014933  
      7.270001  7.838820  7.406873     0.061811    0.055266    0.060276  
     11.654022 11.332352  7.117807     0.069234    0.062010    0.069147  
      7.095871 11.686801 11.288068     0.066635    0.059382    0.071103  
      7.396073 11.810420  7.016335    -0.059255    0.046720   -0.070210  
     10.245047 14.306569  9.910041    -0.012450   -0.102154   -0.009349  
     13.481166  9.838412  9.159704    -0.000639   -0.121317    0.011862  
      9.005977 10.389221 13.401691    -0.006551   -0.120557    0.010486  
     12.633353 12.484660 12.435698     0.066397    0.048757    0.059962  
     12.389884  7.762074 12.792887    -0.049984    0.058462   -0.064794  
 
  19 f  =   16.171533 THz   101.608738 2PiTHz  539.424258 cm-1    66.880108 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.072338    0.001288    0.069466  
      9.433209 11.419250  9.274150     0.130168   -0.011623   -0.127752  
     11.170888 10.085943 11.208534    -0.034419    0.004108    0.025306  
     10.785265  8.420364  8.158017    -0.086546   -0.146197   -0.038298  
      8.018724  8.654755 10.884279     0.050250    0.152268    0.067222  
      9.868486  6.773689 10.151492     0.178722   -0.012255   -0.181834  
      8.070258  8.114689  8.199454     0.164836   -0.015672   -0.152642  
     10.865138 11.277772  7.964531     0.155097   -0.284476    0.124633  
      8.000200 11.501853 10.588010    -0.079674    0.285963   -0.188239  
      8.161827 11.641470  7.870793    -0.340060    0.022994    0.312240  
      9.950147 13.208556  9.681520    -0.321722    0.025243    0.305518  
     12.552940  9.924988  9.847459     0.042690    0.010192    0.053599  
      9.739744 10.270334 12.512996    -0.046785   -0.008245   -0.036010  
     12.066127 11.593341 11.957413     0.054702   -0.003011   -0.051528  
     11.920960  8.630249 12.183681     0.084430   -0.014902   -0.078614  
     11.547474  8.223799  7.307977     0.023532    0.056014    0.023124  
      7.148982  8.596760 11.647362    -0.021650   -0.059965   -0.021472  
     10.135355  5.706493 10.518515    -0.057683    0.011908    0.054135  
      7.270001  7.838820  7.406873    -0.043475    0.007734    0.052781  
     11.654022 11.332352  7.117807    -0.046938    0.105737   -0.056684  
      7.095871 11.686801 11.288068     0.046641   -0.108574    0.055974  
      7.396073 11.810420  7.016335     0.106547   -0.006275   -0.093548  
     10.245047 14.306569  9.910041     0.099248   -0.004517   -0.093637  
     13.481166  9.838412  9.159704    -0.015756   -0.002081   -0.020229  
      9.005977 10.389221 13.401691     0.015628    0.001218    0.018042  
     12.633353 12.484660 12.435698    -0.013825    0.004795    0.017307  
     12.389884  7.762074 12.792887    -0.024474    0.000126    0.028298  
 
  20 f  =   16.148959 THz   101.466900 2PiTHz  538.671265 cm-1    66.786749 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.097503    0.008857    0.102744  
      9.433209 11.419250  9.274150    -0.027024   -0.003397    0.031398  
     11.170888 10.085943 11.208534     0.120574   -0.011918   -0.105594  
     10.785265  8.420364  8.158017    -0.137417   -0.234585   -0.056618  
      8.018724  8.654755 10.884279     0.065918    0.227088    0.086522  
      9.868486  6.773689 10.151492     0.230247   -0.019797   -0.232445  
      8.070258  8.114689  8.199454     0.265841   -0.026918   -0.256966  
     10.865138 11.277772  7.964531    -0.030794    0.072872   -0.026666  
      8.000200 11.501853 10.588010     0.013698   -0.067247    0.043129  
      8.161827 11.641470  7.870793     0.092181   -0.005970   -0.094415  
      9.950147 13.208556  9.681520     0.056678    0.001018   -0.052809  
     12.552940  9.924988  9.847459    -0.170140   -0.018589   -0.220733  
      9.739744 10.270334 12.512996     0.208590    0.011491    0.167940  
     12.066127 11.593341 11.957413    -0.286064    0.028087    0.272788  
     11.920960  8.630249 12.183681    -0.258911    0.039196    0.245179  
     11.547474  8.223799  7.307977     0.036154    0.087284    0.040101  
      7.148982  8.596760 11.647362    -0.027148   -0.083692   -0.031066  
     10.135355  5.706493 10.518515    -0.072165    0.009812    0.069217  
      7.270001  7.838820  7.406873    -0.079918    0.008374    0.081498  
     11.654022 11.332352  7.117807     0.013142   -0.025068    0.010835  
      7.095871 11.686801 11.288068    -0.014056    0.023989   -0.009560  
      7.396073 11.810420  7.016335    -0.037679    0.003460    0.020628  
     10.245047 14.306569  9.910041    -0.013779    0.007318    0.017302  
     13.481166  9.838412  9.159704     0.067141    0.007164    0.079377  
      9.005977 10.389221 13.401691    -0.067019   -0.006286   -0.072184  
     12.633353 12.484660 12.435698     0.083501   -0.016527   -0.088064  
     12.389884  7.762074 12.792887     0.075745   -0.005631   -0.079749  
 
  21 f  =   16.017099 THz   100.638399 2PiTHz  534.272884 cm-1    66.241419 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.072759   -0.009754   -0.064650  
      9.433209 11.419250  9.274150     0.046689   -0.009853   -0.044935  
     11.170888 10.085943 11.208534     0.094215   -0.002764   -0.073113  
     10.785265  8.420364  8.158017     0.129697    0.233051    0.049002  
      8.018724  8.654755 10.884279    -0.079188   -0.223282   -0.106859  
      9.868486  6.773689 10.151492    -0.202343    0.019003    0.197773  
      8.070258  8.114689  8.199454    -0.207659    0.022361    0.195328  
     10.865138 11.277772  7.964531     0.096474   -0.162835    0.078661  
      8.000200 11.501853 10.588010    -0.049327    0.173140   -0.123136  
      8.161827 11.641470  7.870793    -0.162134    0.009793    0.143909  
      9.950147 13.208556  9.681520    -0.138586    0.014250    0.134356  
     12.552940  9.924988  9.847459    -0.186167   -0.029759   -0.238273  
      9.739744 10.270334 12.512996     0.236928    0.006959    0.179391  
     12.066127 11.593341 11.957413    -0.245721    0.013514    0.233239  
     11.920960  8.630249 12.183681    -0.234824    0.041230    0.219237  
     11.547474  8.223799  7.307977    -0.028741   -0.082545   -0.033947  
      7.148982  8.596760 11.647362     0.034974    0.076121    0.033344  
     10.135355  5.706493 10.518515     0.062846   -0.003810   -0.061725  
      7.270001  7.838820  7.406873     0.058512   -0.009051   -0.064448  
     11.654022 11.332352  7.117807    -0.027416    0.052891   -0.031547  
      7.095871 11.686801 11.288068     0.032597   -0.062241    0.030401  
      7.396073 11.810420  7.016335     0.047261   -0.002227   -0.047198  
     10.245047 14.306569  9.910041     0.044979    0.002408   -0.040020  
     13.481166  9.838412  9.159704     0.065056    0.009085    0.081976  
      9.005977 10.389221 13.401691    -0.060787   -0.005650   -0.082872  
     12.633353 12.484660 12.435698     0.064880   -0.021884   -0.081200  
     12.389884  7.762074 12.792887     0.065277    0.000468   -0.076912  
 
  22 f  =   15.162928 THz    95.271485 2PiTHz  505.780811 cm-1    62.708851 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.001035   -0.008411   -0.003346  
      9.433209 11.419250  9.274150     0.003436   -0.008802    0.004173  
     11.170888 10.085943 11.208534     0.011669   -0.004640   -0.011491  
     10.785265  8.420364  8.158017     0.124454   -0.092517    0.139558  
      8.018724  8.654755 10.884279    -0.124656    0.098748   -0.139214  
      9.868486  6.773689 10.151492     0.148541   -0.009163   -0.169488  
      8.070258  8.114689  8.199454    -0.148801    0.004803    0.164054  
     10.865138 11.277772  7.964531    -0.163851   -0.177984   -0.175721  
      8.000200 11.501853 10.588010     0.168546    0.175471    0.184971  
      8.161827 11.641470  7.870793     0.214362   -0.002932   -0.204639  
      9.950147 13.208556  9.681520    -0.238030    0.027096    0.200337  
     12.552940  9.924988  9.847459     0.007428    0.286001   -0.027250  
      9.739744 10.270334 12.512996    -0.027603   -0.282011    0.028577  
     12.066127 11.593341 11.957413     0.204255   -0.033135   -0.178782  
     11.920960  8.630249 12.183681    -0.213756    0.040834    0.213698  
     11.547474  8.223799  7.307977    -0.053259    0.036846   -0.048681  
      7.148982  8.596760 11.647362     0.053465   -0.038515    0.052087  
     10.135355  5.706493 10.518515    -0.051255    0.019319    0.048172  
      7.270001  7.838820  7.406873     0.059816    0.003031   -0.041635  
     11.654022 11.332352  7.117807     0.074019    0.066952    0.058216  
      7.095871 11.686801 11.288068    -0.074736   -0.067102   -0.060922  
      7.396073 11.810420  7.016335    -0.077132    0.001839    0.054853  
     10.245047 14.306569  9.910041     0.077848   -0.001999   -0.061141  
     13.481166  9.838412  9.159704    -0.000390   -0.110636    0.009995  
      9.005977 10.389221 13.401691    -0.001879    0.110834    0.000858  
     12.633353 12.484660 12.435698    -0.063839    0.011441    0.056142  
     12.389884  7.762074 12.792887     0.064872   -0.007952   -0.072450  
 
  23 f  =   15.114018 THz    94.964173 2PiTHz  504.149343 cm-1    62.506575 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.029239    0.005990   -0.027749  
      9.433209 11.419250  9.274150    -0.041617    0.009343    0.026058  
     11.170888 10.085943 11.208534     0.023140    0.001790   -0.001280  
     10.785265  8.420364  8.158017    -0.160449    0.057450   -0.145105  
      8.018724  8.654755 10.884279     0.137389   -0.055315    0.175627  
      9.868486  6.773689 10.151492    -0.159736    0.005793    0.159531  
      8.070258  8.114689  8.199454     0.124421   -0.014344   -0.130029  
     10.865138 11.277772  7.964531     0.150153    0.070723    0.137981  
      8.000200 11.501853 10.588010    -0.110428   -0.067691   -0.167321  
      8.161827 11.641470  7.870793    -0.109151    0.005736    0.114080  
      9.950147 13.208556  9.681520     0.160549   -0.020921   -0.143000  
     12.552940  9.924988  9.847459     0.008140    0.383364   -0.017771  
      9.739744 10.270334 12.512996    -0.017416   -0.381157    0.039013  
     12.066127 11.593341 11.957413     0.236861   -0.052105   -0.233055  
     11.920960  8.630249 12.183681    -0.263060    0.050804    0.243163  
     11.547474  8.223799  7.307977     0.048892   -0.019101    0.064508  
      7.148982  8.596760 11.647362    -0.069171    0.022626   -0.046211  
     10.135355  5.706493 10.518515     0.053420   -0.014392   -0.046355  
      7.270001  7.838820  7.406873    -0.045330    0.001885    0.033186  
     11.654022 11.332352  7.117807    -0.049075   -0.026658   -0.056164  
      7.095871 11.686801 11.288068     0.073937    0.020316    0.035469  
      7.396073 11.810420  7.016335     0.044700   -0.004258   -0.022091  
     10.245047 14.306569  9.910041    -0.054207   -0.003835    0.042467  
     13.481166  9.838412  9.159704    -0.016833   -0.138653    0.019054  
      9.005977 10.389221 13.401691     0.005950    0.139147   -0.013247  
     12.633353 12.484660 12.435698    -0.089528   -0.008680    0.058245  
     12.389884  7.762074 12.792887     0.070398    0.004106   -0.089758  
 
  24 f  =   15.092333 THz    94.827927 2PiTHz  503.426034 cm-1    62.416896 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.018479    0.000205   -0.026377  
      9.433209 11.419250  9.274150     0.010914    0.010508   -0.018928  
     11.170888 10.085943 11.208534    -0.038040    0.008977    0.033311  
     10.785265  8.420364  8.158017     0.195802   -0.214726    0.244163  
      8.018724  8.654755 10.884279    -0.215794    0.203180   -0.213655  
      9.868486  6.773689 10.151492     0.238741   -0.023258   -0.240834  
      8.070258  8.114689  8.199454    -0.242104    0.017043    0.248248  
     10.865138 11.277772  7.964531     0.154064    0.202646    0.181359  
      8.000200 11.501853 10.588010    -0.173614   -0.205493   -0.174763  
      8.161827 11.641470  7.870793    -0.197685    0.012679    0.198253  
      9.950147 13.208556  9.681520     0.203818   -0.026488   -0.187763  
     12.552940  9.924988  9.847459    -0.021065    0.036898   -0.059821  
      9.739744 10.270334 12.512996     0.056365   -0.050784    0.033293  
     12.066127 11.593341 11.957413     0.054347   -0.011677   -0.046860  
     11.920960  8.630249 12.183681    -0.015495    0.002275    0.018648  
     11.547474  8.223799  7.307977    -0.089011    0.081520   -0.074081  
      7.148982  8.596760 11.647362     0.066443   -0.075269    0.091133  
     10.135355  5.706493 10.518515    -0.074813    0.007347    0.074577  
      7.270001  7.838820  7.406873     0.082984   -0.002558   -0.070517  
     11.654022 11.332352  7.117807    -0.077743   -0.073181   -0.045305  
      7.095871 11.686801 11.288068     0.067082    0.075280    0.061653  
      7.396073 11.810420  7.016335     0.075554   -0.006117   -0.045688  
     10.245047 14.306569  9.910041    -0.068282   -0.006705    0.054365  
     13.481166  9.838412  9.159704     0.026788   -0.015878    0.003918  
      9.005977 10.389221 13.401691    -0.003222    0.016614   -0.030850  
     12.633353 12.484660 12.435698    -0.020178    0.002276    0.014860  
     12.389884  7.762074 12.792887     0.004499   -0.003015   -0.003480  
 
  25 f  =   14.626115 THz    91.898592 2PiTHz  487.874673 cm-1    60.488772 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.046436    0.101233    0.032021  
      9.433209 11.419250  9.274150     0.057625   -0.096316    0.074000  
     11.170888 10.085943 11.208534     0.000334   -0.003795    0.011153  
     10.785265  8.420364  8.158017     0.131422    0.123541   -0.043934  
      8.018724  8.654755 10.884279    -0.031016    0.146580    0.129531  
      9.868486  6.773689 10.151492    -0.202593   -0.171758   -0.184479  
      8.070258  8.114689  8.199454     0.000646   -0.317879    0.024332  
     10.865138 11.277772  7.964531     0.149996   -0.135805   -0.019381  
      8.000200 11.501853 10.588010    -0.063450   -0.132898    0.132892  
      8.161827 11.641470  7.870793    -0.029893    0.323267   -0.038553  
      9.950147 13.208556  9.681520    -0.173038    0.142025   -0.211125  
     12.552940  9.924988  9.847459    -0.051206   -0.003423   -0.096369  
      9.739744 10.270334 12.512996    -0.086317    0.025978   -0.055275  
     12.066127 11.593341 11.957413     0.115530   -0.228355    0.149609  
     11.920960  8.630249 12.183681     0.152752    0.229618    0.100096  
     11.547474  8.223799  7.307977     0.063214   -0.065763   -0.105858  
      7.148982  8.596760 11.647362    -0.121060   -0.055845    0.062064  
     10.135355  5.706493 10.518515     0.095279   -0.013913    0.095205  
      7.270001  7.838820  7.406873    -0.066565    0.095400   -0.070481  
     11.654022 11.332352  7.117807     0.074377    0.051839   -0.127526  
      7.095871 11.686801 11.288068    -0.119672    0.072769    0.064594  
      7.396073 11.810420  7.016335    -0.090991   -0.101220   -0.097253  
     10.245047 14.306569  9.910041     0.085137    0.021143    0.093432  
     13.481166  9.838412  9.159704     0.043422   -0.002860    0.016814  
      9.005977 10.389221 13.401691     0.013233   -0.008067    0.043050  
     12.633353 12.484660 12.435698    -0.091380    0.010857   -0.094995  
     12.389884  7.762074 12.792887    -0.095140   -0.011171   -0.086922  
 
  26 f  =   14.582729 THz    91.625991 2PiTHz  486.427481 cm-1    60.309343 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.084178   -0.236779   -0.077743  
      9.433209 11.419250  9.274150     0.049929   -0.196624    0.069139  
     11.170888 10.085943 11.208534    -0.074117   -0.056895   -0.061415  
     10.785265  8.420364  8.158017    -0.165219   -0.056284    0.088539  
      8.018724  8.654755 10.884279     0.093997   -0.095517   -0.146910  
      9.868486  6.773689 10.151492    -0.014591    0.251237    0.004766  
      8.070258  8.114689  8.199454     0.152228    0.121084    0.142448  
     10.865138 11.277772  7.964531     0.149284   -0.072363   -0.055623  
      8.000200 11.501853 10.588010    -0.114333   -0.074456    0.114955  
      8.161827 11.641470  7.870793    -0.111688    0.089864   -0.097779  
      9.950147 13.208556  9.681520     0.029969    0.228872   -0.028806  
     12.552940  9.924988  9.847459     0.008059   -0.005718   -0.075676  
      9.739744 10.270334 12.512996    -0.060647   -0.016633    0.011081  
     12.066127 11.593341 11.957413     0.091974    0.073057    0.074110  
     11.920960  8.630249 12.183681     0.039207    0.001058    0.036785  
     11.547474  8.223799  7.307977    -0.121099    0.054351    0.167361  
      7.148982  8.596760 11.647362     0.172594    0.040294   -0.119835  
     10.135355  5.706493 10.518515    -0.090675    0.256531   -0.122303  
      7.270001  7.838820  7.406873     0.208326    0.043019    0.203087  
     11.654022 11.332352  7.117807     0.112529    0.029753   -0.140284  
      7.095871 11.686801 11.288068    -0.144797    0.052850    0.111487  
      7.396073 11.810420  7.016335    -0.132551    0.001420   -0.154866  
     10.245047 14.306569  9.910041     0.082436    0.253764    0.080857  
     13.481166  9.838412  9.159704     0.064500   -0.001869   -0.027500  
      9.005977 10.389221 13.401691    -0.027581    0.015418    0.053004  
     12.633353 12.484660 12.435698     0.071278    0.137786    0.061307  
     12.389884  7.762074 12.792887     0.010251   -0.042667    0.015148  
 
  27 f  =   14.569167 THz    91.540775 2PiTHz  485.975082 cm-1    60.253253 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.037256    0.020791    0.035446  
      9.433209 11.419250  9.274150     0.066869   -0.132906    0.089797  
     11.170888 10.085943 11.208534     0.184103    0.004757    0.227279  
     10.785265  8.420364  8.158017     0.009947   -0.037780    0.004742  
      8.018724  8.654755 10.884279    -0.005827   -0.011484    0.007861  
      9.868486  6.773689 10.151492     0.085004    0.019568    0.058576  
      8.070258  8.114689  8.199454    -0.087232    0.065420   -0.075716  
     10.865138 11.277772  7.964531     0.097432   -0.020865   -0.054642  
      8.000200 11.501853 10.588010    -0.068509   -0.011560    0.086685  
      8.161827 11.641470  7.870793    -0.133017   -0.003946   -0.151432  
      9.950147 13.208556  9.681520     0.069764    0.119432    0.069318  
     12.552940  9.924988  9.847459    -0.025261   -0.005692    0.230487  
      9.739744 10.270334 12.512996     0.236715   -0.011525   -0.026415  
     12.066127 11.593341 11.957413    -0.181266   -0.085852   -0.221549  
     11.920960  8.630249 12.183681    -0.193227    0.077456   -0.232632  
     11.547474  8.223799  7.307977     0.004866    0.014354   -0.014472  
      7.148982  8.596760 11.647362    -0.011597    0.006337    0.005898  
     10.135355  5.706493 10.518515    -0.020667   -0.038425   -0.011861  
      7.270001  7.838820  7.406873    -0.078366   -0.062813   -0.079335  
     11.654022 11.332352  7.117807     0.084681    0.007674   -0.106426  
      7.095871 11.686801 11.288068    -0.110217    0.021560    0.072093  
      7.396073 11.810420  7.016335    -0.168498    0.042361   -0.183600  
     10.245047 14.306569  9.910041     0.032632    0.181464    0.021091  
     13.481166  9.838412  9.159704    -0.197226    0.022717    0.079822  
      9.005977 10.389221 13.401691     0.101170   -0.029480   -0.204633  
     12.633353 12.484660 12.435698    -0.128312   -0.276600   -0.085210  
     12.389884  7.762074 12.792887    -0.104864    0.286936   -0.131747  
 
  28 f  =   14.105906 THz    88.630019 2PiTHz  470.522353 cm-1    58.337358 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.093812   -0.186151   -0.082805  
      9.433209 11.419250  9.274150    -0.081196    0.148116   -0.099087  
     11.170888 10.085943 11.208534     0.146480   -0.013087    0.164836  
     10.785265  8.420364  8.158017    -0.079357   -0.025346    0.033541  
      8.018724  8.654755 10.884279     0.047711   -0.025429   -0.056991  
      9.868486  6.773689 10.151492    -0.109829    0.143088   -0.112937  
      8.070258  8.114689  8.199454     0.170902   -0.023044    0.181043  
     10.865138 11.277772  7.964531    -0.061640   -0.006630    0.027153  
      8.000200 11.501853 10.588010     0.052349    0.000366   -0.044018  
      8.161827 11.641470  7.870793     0.168293    0.081098    0.160246  
      9.950147 13.208556  9.681520    -0.105805   -0.127841   -0.103319  
     12.552940  9.924988  9.847459    -0.009209   -0.031179    0.057257  
      9.739744 10.270334 12.512996     0.035339    0.008484   -0.029991  
     12.066127 11.593341 11.957413    -0.042067   -0.239642    0.003988  
     11.920960  8.630249 12.183681    -0.030628    0.261145   -0.078968  
     11.547474  8.223799  7.307977    -0.054811    0.018925    0.076384  
      7.148982  8.596760 11.647362     0.077939    0.003882   -0.054663  
     10.135355  5.706493 10.518515    -0.034530    0.238676   -0.060238  
      7.270001  7.838820  7.406873     0.209787    0.102129    0.191239  
     11.654022 11.332352  7.117807    -0.053892    0.012242    0.062607  
      7.095871 11.686801 11.288068     0.067899   -0.007145   -0.054482  
      7.396073 11.810420  7.016335     0.175520   -0.087272    0.201332  
     10.245047 14.306569  9.910041    -0.029184   -0.217955   -0.010011  
     13.481166  9.838412  9.159704    -0.040887    0.021616    0.032207  
      9.005977 10.389221 13.401691     0.046384   -0.013381   -0.038014  
     12.633353 12.484660 12.435698    -0.147895   -0.169447   -0.137619  
     12.389884  7.762074 12.792887    -0.156345    0.209040   -0.183304  
 
  29 f  =   13.785073 THz    86.614169 2PiTHz  459.820528 cm-1    57.010500 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.193259    0.112963   -0.130491  
      9.433209 11.419250  9.274150    -0.024662   -0.138952   -0.036338  
     11.170888 10.085943 11.208534     0.049281    0.139752    0.030163  
     10.785265  8.420364  8.158017    -0.031505    0.082504   -0.112778  
      8.018724  8.654755 10.884279    -0.080700    0.039388   -0.096175  
      9.868486  6.773689 10.151492     0.056162   -0.209317    0.048802  
      8.070258  8.114689  8.199454     0.172665    0.041277    0.152850  
     10.865138 11.277772  7.964531    -0.122840    0.044426    0.008937  
      8.000200 11.501853 10.588010     0.015309    0.008912   -0.103662  
      8.161827 11.641470  7.870793    -0.060904   -0.224581   -0.047408  
      9.950147 13.208556  9.681520     0.210329    0.139929    0.222396  
     12.552940  9.924988  9.847459     0.019771    0.058971   -0.091453  
      9.739744 10.270334 12.512996    -0.095058    0.085587    0.006028  
     12.066127 11.593341 11.957413    -0.001200   -0.288810    0.013855  
     11.920960  8.630249 12.183681     0.127754    0.098887    0.112722  
     11.547474  8.223799  7.307977     0.064378   -0.042458   -0.011673  
      7.148982  8.596760 11.647362     0.037098   -0.014894    0.035096  
     10.135355  5.706493 10.518515     0.065668   -0.246059    0.095990  
      7.270001  7.838820  7.406873     0.195382    0.068876    0.198149  
     11.654022 11.332352  7.117807    -0.045044   -0.030995    0.108045  
      7.095871 11.686801 11.288068     0.089500   -0.025967   -0.031869  
      7.396073 11.810420  7.016335    -0.025889    0.097937   -0.034363  
     10.245047 14.306569  9.910041     0.013041    0.301945   -0.016180  
     13.481166  9.838412  9.159704     0.080683   -0.033150   -0.028745  
      9.005977 10.389221 13.401691    -0.037653   -0.022781    0.093786  
     12.633353 12.484660 12.435698    -0.172085   -0.160669   -0.150989  
     12.389884  7.762074 12.792887    -0.028861   -0.082423   -0.013637  
 
  30 f  =   13.732483 THz    86.283737 2PiTHz  458.066321 cm-1    56.793006 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.013934    0.129394    0.062419  
      9.433209 11.419250  9.274150    -0.080103   -0.109460   -0.208569  
     11.170888 10.085943 11.208534    -0.013053   -0.207851    0.061156  
     10.785265  8.420364  8.158017    -0.041400    0.003289    0.023990  
      8.018724  8.654755 10.884279     0.053566   -0.078026   -0.103180  
      9.868486  6.773689 10.151492     0.195852   -0.086790    0.172902  
      8.070258  8.114689  8.199454    -0.100728    0.179357   -0.158261  
     10.865138 11.277772  7.964531    -0.099156   -0.058780   -0.057040  
      8.000200 11.501853 10.588010    -0.091733   -0.136164    0.013484  
      8.161827 11.641470  7.870793     0.151302    0.062076    0.210373  
      9.950147 13.208556  9.681520    -0.050780    0.201497   -0.022832  
     12.552940  9.924988  9.847459     0.027049   -0.102031   -0.084950  
      9.739744 10.270334 12.512996    -0.043667   -0.103272    0.043882  
     12.066127 11.593341 11.957413     0.139661    0.027781    0.109637  
     11.920960  8.630249 12.183681    -0.041089    0.250218   -0.081383  
     11.547474  8.223799  7.307977    -0.033967    0.015906    0.047629  
      7.148982  8.596760 11.647362     0.106957    0.046127   -0.070810  
     10.135355  5.706493 10.518515    -0.003912   -0.236155    0.026286  
      7.270001  7.838820  7.406873    -0.116722   -0.123503   -0.088127  
     11.654022 11.332352  7.117807     0.005867    0.023728    0.050339  
      7.095871 11.686801 11.288068    -0.036711    0.073922    0.049222  
      7.396073 11.810420  7.016335     0.206256   -0.079809    0.210591  
     10.245047 14.306569  9.910041     0.095903    0.183683    0.071052  
     13.481166  9.838412  9.159704     0.092817    0.028937   -0.046942  
      9.005977 10.389221 13.401691    -0.040775    0.052018    0.045438  
     12.633353 12.484660 12.435698     0.050719    0.158288    0.044551  
     12.389884  7.762074 12.792887    -0.146204    0.203910   -0.176084  
 
  31 f  =   13.633110 THz    85.659355 2PiTHz  454.751579 cm-1    56.382030 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.306218    0.007264    0.311961  
      9.433209 11.419250  9.274150     0.080489    0.022233   -0.030006  
     11.170888 10.085943 11.208534     0.205125   -0.007660   -0.194089  
     10.785265  8.420364  8.158017     0.282426    0.207818   -0.080980  
      8.018724  8.654755 10.884279     0.085623   -0.229984   -0.262183  
      9.868486  6.773689 10.151492     0.115200    0.008845   -0.130754  
      8.070258  8.114689  8.199454     0.089476   -0.013537   -0.093857  
     10.865138 11.277772  7.964531     0.017467    0.083345    0.047236  
      8.000200 11.501853 10.588010    -0.056092   -0.063580    0.043961  
      8.161827 11.641470  7.870793    -0.059654    0.033857    0.026368  
      9.950147 13.208556  9.681520    -0.020085   -0.040147   -0.034664  
     12.552940  9.924988  9.847459    -0.004243    0.069405    0.249082  
      9.739744 10.270334 12.512996    -0.222624   -0.023349   -0.015789  
     12.066127 11.593341 11.957413    -0.071726    0.009689    0.037195  
     11.920960  8.630249 12.183681    -0.082619   -0.013588    0.078793  
     11.547474  8.223799  7.307977     0.105169   -0.132249   -0.210507  
      7.148982  8.596760 11.647362     0.235661    0.107441   -0.126613  
     10.135355  5.706493 10.518515    -0.053080    0.029462    0.035667  
      7.270001  7.838820  7.406873    -0.040123    0.003242    0.028591  
     11.654022 11.332352  7.117807    -0.030198   -0.042665   -0.003553  
      7.095871 11.686801 11.288068    -0.048292    0.045531    0.044664  
      7.396073 11.810420  7.016335    -0.005218   -0.007773   -0.037469  
     10.245047 14.306569  9.910041    -0.011150   -0.061518   -0.003970  
     13.481166  9.838412  9.159704    -0.198811   -0.014524    0.047073  
      9.005977 10.389221 13.401691    -0.034973    0.033661    0.158839  
     12.633353 12.484660 12.435698     0.020282   -0.019743   -0.023517  
     12.389884  7.762074 12.792887     0.041275   -0.016821   -0.012530  
 
  32 f  =   13.614528 THz    85.542603 2PiTHz  454.131763 cm-1    56.305183 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.110600   -0.029690    0.120752  
      9.433209 11.419250  9.274150     0.271247    0.012963   -0.207629  
     11.170888 10.085943 11.208534    -0.259193    0.060254    0.239549  
     10.785265  8.420364  8.158017     0.094844    0.100959   -0.095287  
      8.018724  8.654755 10.884279     0.048704   -0.115822   -0.020250  
      9.868486  6.773689 10.151492    -0.025112    0.038752   -0.065803  
      8.070258  8.114689  8.199454     0.088140   -0.046301   -0.048409  
     10.865138 11.277772  7.964531    -0.208150    0.197493    0.043384  
      8.000200 11.501853 10.588010    -0.082556   -0.121784    0.232469  
      8.161827 11.641470  7.870793    -0.095032   -0.016758    0.044670  
      9.950147 13.208556  9.681520    -0.088024   -0.041347    0.085115  
     12.552940  9.924988  9.847459     0.004922    0.037544   -0.289729  
      9.739744 10.270334 12.512996     0.303499   -0.046360    0.015661  
     12.066127 11.593341 11.957413     0.094447   -0.011275   -0.131596  
     11.920960  8.630249 12.183681     0.065046   -0.053643   -0.053436  
     11.547474  8.223799  7.307977     0.093789   -0.069404   -0.090404  
      7.148982  8.596760 11.647362     0.026413    0.051672   -0.041741  
     10.135355  5.706493 10.518515    -0.016060    0.077995   -0.005258  
      7.270001  7.838820  7.406873    -0.010599    0.024680    0.033243  
     11.654022 11.332352  7.117807    -0.086855   -0.096669    0.174599  
      7.095871 11.686801 11.288068    -0.193831    0.093869    0.083852  
      7.396073 11.810420  7.016335     0.007905    0.013793   -0.050900  
     10.245047 14.306569  9.910041     0.013717   -0.051235   -0.048533  
     13.481166  9.838412  9.159704     0.216065   -0.041656   -0.049288  
      9.005977 10.389221 13.401691     0.067388   -0.003656   -0.231318  
     12.633353 12.484660 12.435698    -0.045818   -0.016334    0.036961  
     12.389884  7.762074 12.792887     0.001002   -0.025924    0.052400  
 
  33 f  =   13.495188 THz    84.792766 2PiTHz  450.150997 cm-1    55.811631 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.175089   -0.013732   -0.181631  
      9.433209 11.419250  9.274150     0.288521   -0.023264   -0.264221  
     11.170888 10.085943 11.208534     0.196731   -0.000140   -0.185253  
     10.785265  8.420364  8.158017    -0.150519   -0.105321    0.046937  
      8.018724  8.654755 10.884279    -0.040874    0.127105    0.142556  
      9.868486  6.773689 10.151492    -0.099383    0.002262    0.090928  
      8.070258  8.114689  8.199454    -0.071422    0.010540    0.083551  
     10.865138 11.277772  7.964531    -0.220562    0.205556    0.037949  
      8.000200 11.501853 10.588010    -0.115453   -0.162333    0.246014  
      8.161827 11.641470  7.870793    -0.121709    0.007657    0.114818  
      9.950147 13.208556  9.681520    -0.122506    0.007294    0.120616  
     12.552940  9.924988  9.847459    -0.008629    0.041016    0.210288  
      9.739744 10.270334 12.512996    -0.200696    0.011662   -0.009735  
     12.066127 11.593341 11.957413    -0.103925   -0.003253    0.073550  
     11.920960  8.630249 12.183681    -0.084726   -0.007832    0.089695  
     11.547474  8.223799  7.307977    -0.072886    0.055272    0.114968  
      7.148982  8.596760 11.647362    -0.125961   -0.043840    0.074923  
     10.135355  5.706493 10.518515     0.037848   -0.006333   -0.030012  
      7.270001  7.838820  7.406873     0.037329   -0.000984   -0.019169  
     11.654022 11.332352  7.117807    -0.102999   -0.082057    0.177161  
      7.095871 11.686801 11.288068    -0.215123    0.101583    0.122618  
      7.396073 11.810420  7.016335     0.048383   -0.003493   -0.039140  
     10.245047 14.306569  9.910041     0.044151   -0.004108   -0.042937  
     13.481166  9.838412  9.159704    -0.161958   -0.000966    0.061128  
      9.005977 10.389221 13.401691    -0.056598    0.013984    0.145069  
     12.633353 12.484660 12.435698     0.021232   -0.028304   -0.041223  
     12.389884  7.762074 12.792887     0.041783   -0.019307   -0.015536  
 
  34 f  =   13.334855 THz    83.785362 2PiTHz  444.802856 cm-1    55.148545 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.105249   -0.051291    0.110693  
      9.433209 11.419250  9.274150     0.072720   -0.027545    0.038437  
     11.170888 10.085943 11.208534     0.004298    0.006376    0.004613  
     10.785265  8.420364  8.158017    -0.019616    0.054884    0.231803  
      8.018724  8.654755 10.884279     0.241850    0.029840   -0.015980  
      9.868486  6.773689 10.151492    -0.045677    0.092278   -0.054120  
      8.070258  8.114689  8.199454    -0.147291   -0.105497   -0.142844  
     10.865138 11.277772  7.964531    -0.153015   -0.053147    0.232372  
      8.000200 11.501853 10.588010     0.237264   -0.116843   -0.078756  
      8.161827 11.641470  7.870793    -0.136887   -0.003151   -0.129052  
      9.950147 13.208556  9.681520     0.060224    0.025986    0.086944  
     12.552940  9.924988  9.847459     0.034589    0.001611   -0.027200  
      9.739744 10.270334 12.512996    -0.036572    0.033854    0.021421  
     12.066127 11.593341 11.957413     0.072317   -0.141895    0.082012  
     11.920960  8.630249 12.183681     0.049429    0.116318    0.048623  
     11.547474  8.223799  7.307977    -0.216134    0.012046    0.131906  
      7.148982  8.596760 11.647362     0.139270   -0.011994   -0.208980  
     10.135355  5.706493 10.518515    -0.029671    0.128706   -0.041590  
      7.270001  7.838820  7.406873    -0.191929   -0.039719   -0.192779  
     11.654022 11.332352  7.117807    -0.258650    0.023245    0.230836  
      7.095871 11.686801 11.288068     0.221860    0.005896   -0.231817  
      7.396073 11.810420  7.016335    -0.147688    0.042136   -0.170492  
     10.245047 14.306569  9.910041    -0.003667    0.080497   -0.019985  
     13.481166  9.838412  9.159704     0.035426   -0.007060   -0.034063  
      9.005977 10.389221 13.401691    -0.034999   -0.011435    0.036465  
     12.633353 12.484660 12.435698    -0.061746    0.000872   -0.060615  
     12.389884  7.762074 12.792887    -0.048603    0.009442   -0.058040  
 
  35 f  =   13.316284 THz    83.668678 2PiTHz  444.183397 cm-1    55.071742 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.018806    0.020795   -0.041653  
      9.433209 11.419250  9.274150     0.129613    0.124851    0.133746  
     11.170888 10.085943 11.208534     0.021600   -0.160979    0.029571  
     10.785265  8.420364  8.158017    -0.030746   -0.023366   -0.098201  
      8.018724  8.654755 10.884279    -0.107174   -0.001386   -0.017973  
      9.868486  6.773689 10.151492     0.077793   -0.000723    0.093287  
      8.070258  8.114689  8.199454     0.021087    0.083125    0.020575  
     10.865138 11.277772  7.964531     0.117155    0.149677    0.069424  
      8.000200 11.501853 10.588010     0.070840    0.118038    0.104849  
      8.161827 11.641470  7.870793    -0.172910   -0.062743   -0.166320  
      9.950147 13.208556  9.681520    -0.007848   -0.244045    0.040236  
     12.552940  9.924988  9.847459     0.198214   -0.156109   -0.077353  
      9.739744 10.270334 12.512996    -0.117871   -0.096506    0.211170  
     12.066127 11.593341 11.957413     0.084808   -0.005654    0.087525  
     11.920960  8.630249 12.183681    -0.053991    0.238112   -0.078136  
     11.547474  8.223799  7.307977     0.079447   -0.003293   -0.026441  
      7.148982  8.596760 11.647362    -0.038985   -0.000077    0.088354  
     10.135355  5.706493 10.518515    -0.011460   -0.072297   -0.010325  
      7.270001  7.838820  7.406873     0.040299   -0.016699    0.044869  
     11.654022 11.332352  7.117807    -0.007382   -0.067413   -0.076520  
      7.095871 11.686801 11.288068    -0.070951   -0.048479   -0.019336  
      7.396073 11.810420  7.016335    -0.179804    0.074192   -0.205211  
     10.245047 14.306569  9.910041    -0.096006   -0.239680   -0.099029  
     13.481166  9.838412  9.159704     0.190553    0.040880   -0.202679  
      9.005977 10.389221 13.401691    -0.211530    0.083442    0.182923  
     12.633353 12.484660 12.435698     0.019591    0.092766    0.010452  
     12.389884  7.762074 12.792887    -0.136105    0.201464   -0.173206  
 
  36 f  =   13.297890 THz    83.553105 2PiTHz  443.569840 cm-1    54.995671 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.109241    0.133329   -0.125422  
      9.433209 11.419250  9.274150     0.093226    0.066118    0.062910  
     11.170888 10.085943 11.208534    -0.051778   -0.045877    0.003882  
     10.785265  8.420364  8.158017    -0.192462    0.139760    0.024256  
      8.018724  8.654755 10.884279     0.048987    0.131407   -0.193487  
      9.868486  6.773689 10.151492     0.063580   -0.255776    0.106374  
      8.070258  8.114689  8.199454     0.088123    0.072002    0.090514  
     10.865138 11.277772  7.964531     0.035012    0.011329    0.128101  
      8.000200 11.501853 10.588010     0.126529   -0.008146    0.081005  
      8.161827 11.641470  7.870793    -0.069221    0.169540   -0.071536  
      9.950147 13.208556  9.681520    -0.139043   -0.082259   -0.127021  
     12.552940  9.924988  9.847459    -0.186726   -0.049998    0.057279  
      9.739744 10.270334 12.512996     0.103365   -0.092309   -0.184164  
     12.066127 11.593341 11.957413     0.047043    0.111909    0.021472  
     11.920960  8.630249 12.183681     0.003722   -0.026078   -0.001996  
     11.547474  8.223799  7.307977    -0.107742   -0.028750    0.197879  
      7.148982  8.596760 11.647362     0.197234   -0.056364   -0.104858  
     10.135355  5.706493 10.518515     0.088427   -0.318151    0.105448  
      7.270001  7.838820  7.406873     0.123408    0.018794    0.116721  
     11.654022 11.332352  7.117807    -0.103662   -0.004736    0.025245  
      7.095871 11.686801 11.288068     0.012750   -0.006428   -0.093557  
      7.396073 11.810420  7.016335    -0.101075   -0.043314   -0.113840  
     10.245047 14.306569  9.910041    -0.006961   -0.182537    0.008525  
     13.481166  9.838412  9.159704    -0.149564    0.050803    0.174423  
      9.005977 10.389221 13.401691     0.203700    0.007209   -0.184805  
     12.633353 12.484660 12.435698     0.073897    0.102687    0.069983  
     12.389884  7.762074 12.792887     0.012576   -0.014664    0.019035  
 
  37 f  =   13.287019 THz    83.484801 2PiTHz  443.207227 cm-1    54.950712 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.033554   -0.033932   -0.010750  
      9.433209 11.419250  9.274150    -0.007774   -0.077525   -0.023299  
     11.170888 10.085943 11.208534    -0.006963   -0.210015   -0.024812  
     10.785265  8.420364  8.158017     0.105294   -0.037262   -0.163331  
      8.018724  8.654755 10.884279    -0.155587   -0.023445    0.092943  
      9.868486  6.773689 10.151492    -0.136812    0.014908   -0.147566  
      8.070258  8.114689  8.199454     0.103234   -0.165112    0.119166  
     10.865138 11.277772  7.964531    -0.115196   -0.043457    0.124859  
      8.000200 11.501853 10.588010     0.118975   -0.081697   -0.082798  
      8.161827 11.641470  7.870793    -0.041110   -0.116525   -0.034440  
      9.950147 13.208556  9.681520     0.097088    0.124044    0.095527  
     12.552940  9.924988  9.847459    -0.105937   -0.127880    0.100867  
      9.739744 10.270334 12.512996     0.024826   -0.163067   -0.098984  
     12.066127 11.593341 11.957413     0.092665    0.236662    0.096007  
     11.920960  8.630249 12.183681    -0.125214    0.067809   -0.118441  
     11.547474  8.223799  7.307977     0.179321   -0.019717   -0.159939  
      7.148982  8.596760 11.647362    -0.151866    0.010373    0.161503  
     10.135355  5.706493 10.518515     0.019051    0.137845    0.008883  
      7.270001  7.838820  7.406873     0.094814    0.109295    0.078654  
     11.654022 11.332352  7.117807    -0.149486    0.017743    0.151381  
      7.095871 11.686801 11.288068     0.148231    0.006411   -0.127116  
      7.396073 11.810420  7.016335    -0.024742    0.058379   -0.030223  
     10.245047 14.306569  9.910041     0.029643    0.202354    0.011515  
     13.481166  9.838412  9.159704    -0.126533    0.072838    0.102501  
      9.005977 10.389221 13.401691     0.114883    0.053118   -0.088907  
     12.633353 12.484660 12.435698     0.171244    0.244820    0.136695  
     12.389884  7.762074 12.792887    -0.054283    0.174250   -0.086909  
 
  38 f  =   13.002342 THz    81.696126 2PiTHz  433.711440 cm-1    53.773385 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.018212    0.005063    0.025349  
      9.433209 11.419250  9.274150    -0.022983    0.017062   -0.017137  
     11.170888 10.085943 11.208534    -0.008165   -0.085509    0.003994  
     10.785265  8.420364  8.158017    -0.008520    0.187795    0.151653  
      8.018724  8.654755 10.884279     0.178326    0.175005   -0.024021  
      9.868486  6.773689 10.151492    -0.161608   -0.093885   -0.153918  
      8.070258  8.114689  8.199454    -0.020543   -0.269254    0.010216  
     10.865138 11.277772  7.964531     0.026244    0.197821   -0.192853  
      8.000200 11.501853 10.588010    -0.188185    0.227327   -0.024300  
      8.161827 11.641470  7.870793     0.009192   -0.327727    0.020866  
      9.950147 13.208556  9.681520     0.193419   -0.114395    0.196070  
     12.552940  9.924988  9.847459    -0.078998   -0.056816    0.000960  
      9.739744 10.270334 12.512996    -0.009695   -0.058965   -0.079896  
     12.066127 11.593341 11.957413     0.093034    0.028224    0.092059  
     11.920960  8.630249 12.183681    -0.007667    0.100468   -0.018177  
     11.547474  8.223799  7.307977    -0.169348   -0.064897    0.113787  
      7.148982  8.596760 11.647362     0.121394   -0.090492   -0.164324  
     10.135355  5.706493 10.518515     0.061217    0.040010    0.059107  
      7.270001  7.838820  7.406873    -0.067373    0.084041   -0.082267  
     11.654022 11.332352  7.117807     0.192978   -0.101859   -0.108738  
      7.095871 11.686801 11.288068    -0.131071   -0.088240    0.194147  
      7.396073 11.810420  7.016335     0.068239    0.115922    0.069954  
     10.245047 14.306569  9.910041    -0.085842    0.020135   -0.090115  
     13.481166  9.838412  9.159704    -0.041127    0.029430    0.065674  
      9.005977 10.389221 13.401691     0.078701    0.009104   -0.035054  
     12.633353 12.484660 12.435698     0.042322    0.122029    0.030722  
     12.389884  7.762074 12.792887    -0.054591    0.069148   -0.066232  
 
  39 f  =   12.882574 THz    80.943600 2PiTHz  429.716404 cm-1    53.278063 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.044315    0.039736   -0.038666  
      9.433209 11.419250  9.274150    -0.015580   -0.038513   -0.025795  
     11.170888 10.085943 11.208534     0.009916   -0.010076    0.013799  
     10.785265  8.420364  8.158017    -0.021906    0.180027    0.053477  
      8.018724  8.654755 10.884279     0.075641    0.167895   -0.046751  
      9.868486  6.773689 10.151492    -0.163420   -0.180767   -0.131019  
      8.070258  8.114689  8.199454     0.081519   -0.213843    0.102402  
     10.865138 11.277772  7.964531    -0.017947   -0.079107    0.034006  
      8.000200 11.501853 10.588010     0.018762   -0.073822   -0.001617  
      8.161827 11.641470  7.870793     0.039255    0.062243    0.039534  
      9.950147 13.208556  9.681520    -0.051087    0.113066   -0.080697  
     12.552940  9.924988  9.847459     0.301111   -0.005707    0.072140  
      9.739744 10.270334 12.512996     0.063125   -0.009936    0.291406  
     12.066127 11.593341 11.957413    -0.206852    0.216567   -0.199367  
     11.920960  8.630249 12.183681    -0.214633   -0.202783   -0.193775  
     11.547474  8.223799  7.307977    -0.091253   -0.070352    0.075386  
      7.148982  8.596760 11.647362     0.085091   -0.082996   -0.088041  
     10.135355  5.706493 10.518515     0.098355   -0.052622    0.099884  
      7.270001  7.838820  7.406873     0.057981    0.114359    0.042942  
     11.654022 11.332352  7.117807    -0.042105    0.037556    0.030939  
      7.095871 11.686801 11.288068     0.025282    0.028701   -0.029620  
      7.396073 11.810420  7.016335     0.036207   -0.030962    0.040418  
     10.245047 14.306569  9.910041     0.057924    0.071871    0.061124  
     13.481166  9.838412  9.159704     0.112126   -0.024081   -0.258899  
      9.005977 10.389221 13.401691    -0.249887    0.038585    0.082582  
     12.633353 12.484660 12.435698     0.075768   -0.105699    0.071187  
     12.389884  7.762074 12.792887     0.068212    0.123618    0.048906  
 
  40 f  =   12.115233 THz    76.122256 2PiTHz  404.120673 cm-1    50.104596 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.099453    0.010985    0.102411  
      9.433209 11.419250  9.274150    -0.127911    0.002838    0.113337  
     11.170888 10.085943 11.208534    -0.119537    0.017107    0.106775  
     10.785265  8.420364  8.158017     0.014418   -0.191286   -0.125579  
      8.018724  8.654755 10.884279     0.145023    0.165099   -0.021314  
      9.868486  6.773689 10.151492    -0.142644    0.017663    0.144294  
      8.070258  8.114689  8.199454    -0.135587    0.011885    0.122708  
     10.865138 11.277772  7.964531     0.016699    0.186891   -0.199483  
      8.000200 11.501853 10.588010     0.164252   -0.201422    0.015313  
      8.161827 11.641470  7.870793    -0.165008    0.008433    0.155261  
      9.950147 13.208556  9.681520    -0.165195    0.022133    0.152282  
     12.552940  9.924988  9.847459     0.226819    0.010818    0.062752  
      9.739744 10.270334 12.512996    -0.060150   -0.028625   -0.232766  
     12.066127 11.593341 11.957413    -0.156664    0.021234    0.143034  
     11.920960  8.630249 12.183681    -0.133938    0.019012    0.147555  
     11.547474  8.223799  7.307977     0.148070    0.063426   -0.103077  
      7.148982  8.596760 11.647362     0.095945   -0.076802   -0.136615  
     10.135355  5.706493 10.518515     0.059130   -0.002719   -0.064246  
      7.270001  7.838820  7.406873     0.050340   -0.008113   -0.060191  
     11.654022 11.332352  7.117807     0.191616   -0.091925   -0.101086  
      7.095871 11.686801 11.288068     0.115165    0.070897   -0.169276  
      7.396073 11.810420  7.016335     0.075148   -0.004218   -0.061423  
     10.245047 14.306569  9.910041     0.075458    0.003796   -0.061575  
     13.481166  9.838412  9.159704     0.077437   -0.025323   -0.184208  
      9.005977 10.389221 13.401691     0.192538   -0.010677   -0.064853  
     12.633353 12.484660 12.435698     0.066347   -0.011541   -0.061822  
     12.389884  7.762074 12.792887     0.063056   -0.019159   -0.054794  
 
  41 f  =   11.798634 THz    74.133002 2PiTHz  393.560048 cm-1    48.795245 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.067318    0.013658    0.073132  
      9.433209 11.419250  9.274150     0.153783   -0.013660   -0.133287  
     11.170888 10.085943 11.208534    -0.102053    0.012558    0.091218  
     10.785265  8.420364  8.158017    -0.002132   -0.136928   -0.102413  
      8.018724  8.654755 10.884279     0.109874    0.103788    0.008563  
      9.868486  6.773689 10.151492    -0.051969   -0.003340    0.048792  
      8.070258  8.114689  8.199454    -0.136927    0.050286    0.112308  
     10.865138 11.277772  7.964531    -0.028690   -0.251390    0.207568  
      8.000200 11.501853 10.588010    -0.195998    0.258551   -0.018355  
      8.161827 11.641470  7.870793     0.167724    0.050049   -0.158637  
      9.950147 13.208556  9.681520     0.247730   -0.046101   -0.146182  
     12.552940  9.924988  9.847459     0.204597    0.053233    0.057750  
      9.739744 10.270334 12.512996    -0.070164   -0.069188   -0.194738  
     12.066127 11.593341 11.957413    -0.175057    0.009945    0.188779  
     11.920960  8.630249 12.183681    -0.047525    0.014786    0.053713  
     11.547474  8.223799  7.307977     0.114297    0.061971   -0.071543  
      7.148982  8.596760 11.647362     0.051312   -0.063677   -0.095648  
     10.135355  5.706493 10.518515     0.027857   -0.008554   -0.019614  
      7.270001  7.838820  7.406873     0.053117   -0.026608   -0.054680  
     11.654022 11.332352  7.117807    -0.215868    0.148773    0.109162  
      7.095871 11.686801 11.288068    -0.134147   -0.117930    0.220243  
      7.396073 11.810420  7.016335    -0.090056   -0.022896    0.053172  
     10.245047 14.306569  9.910041    -0.117703    0.006445    0.060300  
     13.481166  9.838412  9.159704     0.052622   -0.040746   -0.178417  
      9.005977 10.389221 13.401691     0.174728    0.010305   -0.032297  
     12.633353 12.484660 12.435698     0.075443   -0.003363   -0.083896  
     12.389884  7.762074 12.792887     0.021353   -0.003267   -0.026570  
 
  42 f  =   11.772514 THz    73.968887 2PiTHz  392.688785 cm-1    48.687222 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.150134   -0.013332   -0.145898  
      9.433209 11.419250  9.274150    -0.008216   -0.002309    0.012564  
     11.170888 10.085943 11.208534    -0.125597    0.015505    0.120956  
     10.785265  8.420364  8.158017    -0.003787    0.265451    0.184824  
      8.018724  8.654755 10.884279    -0.210945   -0.243878    0.022589  
      9.868486  6.773689 10.151492     0.183836   -0.024747   -0.194226  
      8.070258  8.114689  8.199454     0.167083   -0.002014   -0.163362  
     10.865138 11.277772  7.964531    -0.027285   -0.007982   -0.050614  
      8.000200 11.501853 10.588010     0.043863    0.009348    0.037250  
      8.161827 11.641470  7.870793    -0.086410   -0.000803    0.072998  
      9.950147 13.208556  9.681520     0.057307   -0.001322   -0.050984  
     12.552940  9.924988  9.847459     0.253829    0.003095    0.086837  
      9.739744 10.270334 12.512996    -0.081674   -0.040443   -0.263078  
     12.066127 11.593341 11.957413    -0.160980    0.028868    0.121789  
     11.920960  8.630249 12.183681    -0.140443    0.046062    0.173214  
     11.547474  8.223799  7.307977    -0.225391   -0.113378    0.124884  
      7.148982  8.596760 11.647362    -0.122999    0.141949    0.209413  
     10.135355  5.706493 10.518515    -0.080378    0.005161    0.088236  
      7.270001  7.838820  7.406873    -0.071935    0.002377    0.077620  
     11.654022 11.332352  7.117807     0.033092   -0.003299    0.001076  
      7.095871 11.686801 11.288068    -0.006622   -0.000742   -0.028497  
      7.396073 11.810420  7.016335     0.034079    0.001156   -0.035556  
     10.245047 14.306569  9.910041    -0.021986    0.005605    0.022266  
     13.481166  9.838412  9.159704     0.057260   -0.027394   -0.225594  
      9.005977 10.389221 13.401691     0.234904   -0.000032   -0.047424  
     12.633353 12.484660 12.435698     0.068741   -0.021616   -0.060035  
     12.389884  7.762074 12.792887     0.062500   -0.021330   -0.078161  
 
  43 f  =   11.715280 THz    73.609275 2PiTHz  390.779666 cm-1    48.450521 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.013927    0.012950   -0.004355  
      9.433209 11.419250  9.274150     0.027984    0.010772   -0.007985  
     11.170888 10.085943 11.208534     0.003053   -0.016957    0.016056  
     10.785265  8.420364  8.158017    -0.047048    0.015450   -0.050816  
      8.018724  8.654755 10.884279    -0.036005    0.051222   -0.057291  
      9.868486  6.773689 10.151492     0.221502    0.176457    0.237635  
      8.070258  8.114689  8.199454     0.001266   -0.358716    0.053221  
     10.865138 11.277772  7.964531     0.046748    0.017310    0.088482  
      8.000200 11.501853 10.588010     0.029120    0.056287    0.038975  
      8.161827 11.641470  7.870793    -0.006332   -0.372276   -0.025548  
      9.950147 13.208556  9.681520    -0.219390    0.153069   -0.278201  
     12.552940  9.924988  9.847459     0.004547   -0.059352    0.011846  
      9.739744 10.270334 12.512996    -0.010105   -0.060426   -0.016898  
     12.066127 11.593341 11.957413    -0.169804    0.145966   -0.178115  
     11.920960  8.630249 12.183681     0.190007    0.193762    0.182438  
     11.547474  8.223799  7.307977     0.031551   -0.009391    0.024626  
      7.148982  8.596760 11.647362     0.038981   -0.029886    0.017952  
     10.135355  5.706493 10.518515    -0.125838   -0.028149   -0.139556  
      7.270001  7.838820  7.406873    -0.064145    0.163081   -0.082081  
     11.654022 11.332352  7.117807    -0.068233   -0.008549   -0.011553  
      7.095871 11.686801 11.288068    -0.031598   -0.032834   -0.012950  
      7.396073 11.810420  7.016335     0.042299    0.181569    0.055421  
     10.245047 14.306569  9.910041     0.129138   -0.017202    0.149534  
     13.481166  9.838412  9.159704     0.000576    0.037448   -0.005508  
      9.005977 10.389221 13.401691     0.022570    0.034459   -0.006125  
     12.633353 12.484660 12.435698     0.047523   -0.136225    0.059332  
     12.389884  7.762074 12.792887    -0.072394   -0.133517   -0.065289  
 
  44 f  =   11.627105 THz    73.055255 2PiTHz  387.838461 cm-1    48.085858 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.005016   -0.000182   -0.003615  
      9.433209 11.419250  9.274150     0.006978   -0.002830   -0.012171  
     11.170888 10.085943 11.208534    -0.028595    0.001776    0.011190  
     10.785265  8.420364  8.158017    -0.147933    0.119651   -0.149318  
      8.018724  8.654755 10.884279     0.146940   -0.114638    0.164529  
      9.868486  6.773689 10.151492     0.168543   -0.029408   -0.196335  
      8.070258  8.114689  8.199454    -0.178396    0.036152    0.177347  
     10.865138 11.277772  7.964531     0.148614    0.114401    0.160375  
      8.000200 11.501853 10.588010    -0.158234   -0.118917   -0.155832  
      8.161827 11.641470  7.870793     0.206948   -0.007177   -0.179457  
      9.950147 13.208556  9.681520    -0.186144    0.018531    0.159111  
     12.552940  9.924988  9.847459     0.037481   -0.255765    0.032542  
      9.739744 10.270334 12.512996    -0.008005    0.245650   -0.065586  
     12.066127 11.593341 11.957413     0.148313    0.005612   -0.168921  
     11.920960  8.630249 12.183681    -0.213771    0.021004    0.214279  
     11.547474  8.223799  7.307977     0.074830   -0.066039    0.096073  
      7.148982  8.596760 11.647362    -0.087715    0.066956   -0.087346  
     10.135355  5.706493 10.518515    -0.073661    0.007836    0.090897  
      7.270001  7.838820  7.406873     0.088663   -0.014222   -0.072980  
     11.654022 11.332352  7.117807    -0.099281   -0.063945   -0.080090  
      7.095871 11.686801 11.288068     0.078261    0.070411    0.102589  
      7.396073 11.810420  7.016335    -0.086762    0.001881    0.087085  
     10.245047 14.306569  9.910041     0.086756   -0.006631   -0.070723  
     13.481166  9.838412  9.159704     0.018798    0.142130   -0.053295  
      9.005977 10.389221 13.401691     0.031495   -0.146211    0.014229  
     12.633353 12.484660 12.435698    -0.060495    0.005644    0.081432  
     12.389884  7.762074 12.792887     0.103770   -0.022578   -0.088283  
 
  45 f  =   11.363429 THz    71.398531 2PiTHz  379.043185 cm-1    46.995382 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.033231    0.009006    0.022609  
      9.433209 11.419250  9.274150     0.020581   -0.001886   -0.020757  
     11.170888 10.085943 11.208534    -0.003323    0.001894   -0.014646  
     10.785265  8.420364  8.158017     0.021087   -0.044809   -0.024440  
      8.018724  8.654755 10.884279    -0.031644    0.074568   -0.070387  
      9.868486  6.773689 10.151492     0.028730    0.058807    0.135698  
      8.070258  8.114689  8.199454     0.051894   -0.142087   -0.011050  
     10.865138 11.277772  7.964531    -0.162506   -0.165732   -0.138329  
      8.000200 11.501853 10.588010     0.104563    0.137618    0.144667  
      8.161827 11.641470  7.870793    -0.188825    0.103578    0.193048  
      9.950147 13.208556  9.681520     0.259987   -0.046098   -0.146026  
     12.552940  9.924988  9.847459    -0.007620   -0.286763    0.028413  
      9.739744 10.270334 12.512996     0.011612    0.317628   -0.020419  
     12.066127 11.593341 11.957413     0.268103   -0.043850   -0.204330  
     11.920960  8.630249 12.183681    -0.301029   -0.019960    0.216036  
     11.547474  8.223799  7.307977     0.043544    0.029072   -0.033925  
      7.148982  8.596760 11.647362     0.048780   -0.054214    0.001982  
     10.135355  5.706493 10.518515    -0.015851   -0.021041   -0.069580  
      7.270001  7.838820  7.406873    -0.028692    0.065740   -0.004356  
     11.654022 11.332352  7.117807     0.062097    0.096804    0.093741  
      7.095871 11.686801 11.288068    -0.090607   -0.079149   -0.039540  
      7.396073 11.810420  7.016335     0.086932   -0.049475   -0.084171  
     10.245047 14.306569  9.910041    -0.124937    0.011920    0.062067  
     13.481166  9.838412  9.159704     0.003302    0.155806   -0.011046  
      9.005977 10.389221 13.401691    -0.019377   -0.170321    0.021585  
     12.633353 12.484660 12.435698    -0.112371    0.039650    0.099035  
     12.389884  7.762074 12.792887     0.140008    0.001651   -0.090195  
 
  46 f  =   11.343655 THz    71.274287 2PiTHz  378.383595 cm-1    46.913604 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.006702   -0.000395   -0.014240  
      9.433209 11.419250  9.274150     0.014388   -0.000920   -0.029718  
     11.170888 10.085943 11.208534    -0.034975    0.005507    0.029351  
     10.785265  8.420364  8.158017     0.177656   -0.114687    0.199734  
      8.018724  8.654755 10.884279    -0.226871    0.145163   -0.230456  
      9.868486  6.773689 10.151492    -0.186806    0.063697    0.306626  
      8.070258  8.114689  8.199454     0.278456   -0.124087   -0.245020  
     10.865138 11.277772  7.964531     0.111494    0.075863    0.144089  
      8.000200 11.501853 10.588010    -0.171197   -0.106784   -0.153700  
      8.161827 11.641470  7.870793     0.215420    0.090641   -0.170263  
      9.950147 13.208556  9.681520    -0.117681   -0.024042    0.234785  
     12.552940  9.924988  9.847459     0.050766   -0.072089    0.022709  
      9.739744 10.270334 12.512996    -0.003185    0.085293   -0.063917  
     12.066127 11.593341 11.957413     0.065304   -0.012684   -0.040575  
     11.920960  8.630249 12.183681    -0.101239   -0.013078    0.062985  
     11.547474  8.223799  7.307977    -0.110208    0.059236   -0.096078  
      7.148982  8.596760 11.647362     0.109853   -0.077551    0.139192  
     10.135355  5.706493 10.518515     0.079682   -0.022440   -0.142202  
      7.270001  7.838820  7.406873    -0.133694    0.056879    0.107345  
     11.654022 11.332352  7.117807    -0.096230   -0.031880   -0.049451  
      7.095871 11.686801 11.288068     0.064869    0.054779    0.118456  
      7.396073 11.810420  7.016335    -0.096533   -0.047059    0.082317  
     10.245047 14.306569  9.910041     0.045640    0.001048   -0.107777  
     13.481166  9.838412  9.159704     0.007577    0.033619   -0.060081  
      9.005977 10.389221 13.401691     0.062698   -0.051924   -0.002170  
     12.633353 12.484660 12.435698    -0.024584    0.014652    0.019127  
     12.389884  7.762074 12.792887     0.048709    0.003206   -0.027581  
 
  47 f  =   11.332789 THz    71.206014 2PiTHz  378.021145 cm-1    46.868665 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.001953    0.015429   -0.025833  
      9.433209 11.419250  9.274150    -0.015826    0.006413    0.000848  
     11.170888 10.085943 11.208534    -0.006739    0.027671   -0.000233  
     10.785265  8.420364  8.158017    -0.129308    0.105960   -0.121721  
      8.018724  8.654755 10.884279    -0.040613   -0.005870   -0.022441  
      9.868486  6.773689 10.151492     0.345428    0.161420    0.185675  
      8.070258  8.114689  8.199454    -0.032719   -0.384687    0.128783  
     10.865138 11.277772  7.964531     0.020818    0.005136   -0.000097  
      8.000200 11.501853 10.588010    -0.014930   -0.046745   -0.018234  
      8.161827 11.641470  7.870793     0.037312    0.062918   -0.005989  
      9.950147 13.208556  9.681520    -0.003435   -0.024353    0.054729  
     12.552940  9.924988  9.847459     0.019561    0.202001   -0.004038  
      9.739744 10.270334 12.512996     0.009626    0.034738   -0.009250  
     12.066127 11.593341 11.957413     0.131775   -0.222170    0.319226  
     11.920960  8.630249 12.183681    -0.180591   -0.271597   -0.279158  
     11.547474  8.223799  7.307977     0.050540   -0.058474    0.082703  
      7.148982  8.596760 11.647362     0.001470    0.004903    0.030831  
     10.135355  5.706493 10.518515    -0.168513   -0.060803   -0.098152  
      7.270001  7.838820  7.406873    -0.022332    0.182071   -0.090094  
     11.654022 11.332352  7.117807     0.011444   -0.009976   -0.016228  
      7.095871 11.686801 11.288068     0.016989    0.025639    0.003687  
      7.396073 11.810420  7.016335    -0.003572   -0.032203    0.015278  
     10.245047 14.306569  9.910041    -0.006624   -0.009219   -0.033477  
     13.481166  9.838412  9.159704    -0.005359   -0.109276    0.001977  
      9.005977 10.389221 13.401691     0.007567   -0.022410   -0.007020  
     12.633353 12.484660 12.435698    -0.047740    0.147929   -0.137810  
     12.389884  7.762074 12.792887     0.074940    0.151901    0.118900  
 
  48 f  =   11.300498 THz    71.003125 2PiTHz  376.944040 cm-1    46.735121 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.005506   -0.000001    0.015520  
      9.433209 11.419250  9.274150     0.030237    0.002306    0.002608  
     11.170888 10.085943 11.208534    -0.007200    0.030176    0.015783  
     10.785265  8.420364  8.158017     0.069237   -0.082073    0.072179  
      8.018724  8.654755 10.884279    -0.003233   -0.005944   -0.012917  
      9.868486  6.773689 10.151492    -0.183010   -0.087511   -0.069333  
      8.070258  8.114689  8.199454     0.029147    0.207658   -0.089034  
     10.865138 11.277772  7.964531     0.075141    0.041077    0.099138  
      8.000200 11.501853 10.588010     0.054212    0.083649    0.071733  
      8.161827 11.641470  7.870793    -0.040621   -0.444421   -0.032100  
      9.950147 13.208556  9.681520    -0.262610    0.162704   -0.328904  
     12.552940  9.924988  9.847459     0.015267    0.034294   -0.005289  
      9.739744 10.270334 12.512996    -0.014007    0.149487   -0.052149  
     12.066127 11.593341 11.957413     0.198051   -0.206751    0.167409  
     11.920960  8.630249 12.183681    -0.245379   -0.184534   -0.113515  
     11.547474  8.223799  7.307977    -0.031607    0.043024   -0.047257  
      7.148982  8.596760 11.647362     0.009406   -0.000116   -0.002498  
     10.135355  5.706493 10.518515     0.098382    0.017542    0.047883  
      7.270001  7.838820  7.406873    -0.001027   -0.093703    0.049787  
     11.654022 11.332352  7.117807    -0.066584   -0.017834   -0.031508  
      7.095871 11.686801 11.288068    -0.048559   -0.046769   -0.021775  
      7.396073 11.810420  7.016335     0.037693    0.220377    0.037291  
     10.245047 14.306569  9.910041     0.143708   -0.042440    0.170141  
     13.481166  9.838412  9.159704     0.005703   -0.020690   -0.017850  
      9.005977 10.389221 13.401691     0.026030   -0.083351    0.009877  
     12.633353 12.484660 12.435698    -0.087916    0.109478   -0.075423  
     12.389884  7.762074 12.792887     0.103469    0.119983    0.040282  
 
  49 f  =    5.099101 THz    32.038595 2PiTHz  170.087686 cm-1    21.088193 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.195637    0.439393    0.163801  
      9.433209 11.419250  9.274150     0.140754   -0.384706    0.186306  
     11.170888 10.085943 11.208534    -0.338914   -0.036306   -0.348827  
     10.785265  8.420364  8.158017     0.025993    0.067713    0.017773  
      8.018724  8.654755 10.884279     0.026510    0.059280    0.023179  
      9.868486  6.773689 10.151492     0.010280    0.127108    0.001737  
      8.070258  8.114689  8.199454     0.088363    0.079000    0.070281  
     10.865138 11.277772  7.964531     0.020164   -0.054704    0.025830  
      8.000200 11.501853 10.588010     0.023166   -0.054299    0.029864  
      8.161827 11.641470  7.870793     0.061804   -0.068616    0.071009  
      9.950147 13.208556  9.681520    -0.000306   -0.116526    0.016691  
     12.552940  9.924988  9.847459    -0.045089    0.000141   -0.047607  
      9.739744 10.270334 12.512996    -0.047081   -0.011515   -0.045786  
     12.066127 11.593341 11.957413    -0.086774   -0.063227   -0.081020  
     11.920960  8.630249 12.183681    -0.073241    0.045848   -0.083822  
     11.547474  8.223799  7.307977    -0.057392   -0.048401   -0.028504  
      7.148982  8.596760 11.647362    -0.015149   -0.067273   -0.035592  
     10.135355  5.706493 10.518515    -0.095278    0.087741   -0.098297  
      7.270001  7.838820  7.406873     0.126088   -0.035720    0.104984  
     11.654022 11.332352  7.117807    -0.030980    0.047436   -0.013872  
      7.095871 11.686801 11.288068    -0.001197    0.055242   -0.032115  
      7.396073 11.810420  7.016335     0.092804    0.050554    0.090753  
     10.245047 14.306569  9.910041    -0.085480   -0.095050   -0.071364  
     13.481166  9.838412  9.159704     0.045199    0.017855    0.073410  
      9.005977 10.389221 13.401691     0.061251   -0.004902    0.041633  
     12.633353 12.484660 12.435698    -0.030774   -0.163938   -0.012764  
     12.389884  7.762074 12.792887    -0.017576    0.145993   -0.019083  
 
  50 f  =    4.374658 THz    27.486784 2PiTHz  145.922866 cm-1    18.092136 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.196443    0.045358    0.185962  
      9.433209 11.419250  9.274150    -0.089013    0.249636   -0.111378  
     11.170888 10.085943 11.208534    -0.134031   -0.189319   -0.110495  
     10.785265  8.420364  8.158017     0.025228    0.021233    0.017391  
      8.018724  8.654755 10.884279     0.045743    0.139775    0.028014  
      9.868486  6.773689 10.151492     0.021733   -0.007112    0.026037  
      8.070258  8.114689  8.199454     0.073509    0.008142    0.060873  
     10.865138 11.277772  7.964531     0.009161   -0.028485    0.019563  
      8.000200 11.501853 10.588010     0.042299   -0.139652    0.045515  
      8.161827 11.641470  7.870793    -0.041874    0.026612   -0.043084  
      9.950147 13.208556  9.681520     0.002064    0.073290   -0.001993  
     12.552940  9.924988  9.847459    -0.031806   -0.004882   -0.028278  
      9.739744 10.270334 12.512996    -0.072578   -0.020004   -0.074747  
     12.066127 11.593341 11.957413    -0.044103   -0.073318   -0.028759  
     11.920960  8.630249 12.183681    -0.016397   -0.025594   -0.009651  
     11.547474  8.223799  7.307977    -0.043166    0.078435   -0.055884  
      7.148982  8.596760 11.647362     0.004810    0.374269   -0.007567  
     10.135355  5.706493 10.518515    -0.019678   -0.043725   -0.040017  
      7.270001  7.838820  7.406873     0.096164    0.032182    0.055407  
     11.654022 11.332352  7.117807     0.105052   -0.240816    0.096001  
      7.095871 11.686801 11.288068     0.114880   -0.514596    0.232295  
      7.396073 11.810420  7.016335    -0.059914   -0.098075   -0.065962  
     10.245047 14.306569  9.910041     0.093925    0.046552    0.068678  
     13.481166  9.838412  9.159704    -0.032021    0.095008   -0.037336  
      9.005977 10.389221 13.401691    -0.148078    0.055991   -0.151872  
     12.633353 12.484660 12.435698    -0.047450   -0.086157   -0.041526  
     12.389884  7.762074 12.792887     0.024446    0.025095    0.033302  
 
  51 f  =    4.277690 THz    26.877518 2PiTHz  142.688370 cm-1    17.691109 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.115456   -0.404133   -0.080027  
      9.433209 11.419250  9.274150     0.268623    0.083544    0.287251  
     11.170888 10.085943 11.208534    -0.228364    0.231273   -0.259464  
     10.785265  8.420364  8.158017    -0.018371   -0.064774   -0.008022  
      8.018724  8.654755 10.884279    -0.000036    0.035953   -0.009297  
      9.868486  6.773689 10.151492     0.022717   -0.114741    0.023245  
      8.070258  8.114689  8.199454    -0.063540   -0.058552   -0.042986  
     10.865138 11.277772  7.964531     0.005550    0.046677    0.000448  
      8.000200 11.501853 10.588010     0.028970   -0.041949    0.033930  
      8.161827 11.641470  7.870793     0.089026    0.005906    0.096407  
      9.950147 13.208556  9.681520     0.043346    0.051820    0.041255  
     12.552940  9.924988  9.847459     0.011271    0.009003    0.002844  
      9.739744 10.270334 12.512996    -0.033724    0.008687   -0.028589  
     12.066127 11.593341 11.957413    -0.037885    0.021399   -0.040775  
     11.920960  8.630249 12.183681    -0.057578    0.108174   -0.068260  
     11.547474  8.223799  7.307977     0.028759    0.059112    0.002614  
      7.148982  8.596760 11.647362     0.028003    0.311571    0.043823  
     10.135355  5.706493 10.518515     0.133044   -0.088680    0.084069  
      7.270001  7.838820  7.406873    -0.098079    0.074823   -0.076574  
     11.654022 11.332352  7.117807    -0.151566    0.064334   -0.145391  
      7.095871 11.686801 11.288068    -0.079828   -0.162364   -0.077764  
      7.396073 11.810420  7.016335     0.109698   -0.035061    0.101123  
     10.245047 14.306569  9.910041    -0.002943    0.097414   -0.056905  
     13.481166  9.838412  9.159704     0.129059   -0.110319    0.175812  
      9.005977 10.389221 13.401691     0.041441   -0.112722    0.048445  
     12.633353 12.484660 12.435698     0.042915   -0.078569    0.042614  
     12.389884  7.762074 12.792887    -0.045834    0.160951   -0.049368  
 
  52 f  =    4.248543 THz    26.694385 2PiTHz  141.716149 cm-1    17.570569 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.178107    0.171222   -0.207309  
      9.433209 11.419250  9.274150     0.035799   -0.403195    0.073465  
     11.170888 10.085943 11.208534     0.190169    0.180161    0.185083  
     10.785265  8.420364  8.158017    -0.011138    0.017963   -0.017262  
      8.018724  8.654755 10.884279     0.012161    0.143073   -0.003668  
      9.868486  6.773689 10.151492    -0.043742    0.068804   -0.049246  
      8.070258  8.114689  8.199454    -0.055926    0.015892   -0.058627  
     10.865138 11.277772  7.964531    -0.002497   -0.018924   -0.009542  
      8.000200 11.501853 10.588010     0.055356   -0.159228    0.074544  
      8.161827 11.641470  7.870793     0.031291   -0.037762    0.034201  
      9.950147 13.208556  9.681520    -0.029028   -0.126323   -0.008102  
     12.552940  9.924988  9.847459     0.010606    0.006731    0.017388  
      9.739744 10.270334 12.512996    -0.053587    0.025614   -0.067939  
     12.066127 11.593341 11.957413     0.055780    0.080344    0.050071  
     11.920960  8.630249 12.183681     0.032632    0.010119    0.026352  
     11.547474  8.223799  7.307977     0.085030   -0.024880    0.078319  
      7.148982  8.596760 11.647362     0.127603    0.296943    0.135832  
     10.135355  5.706493 10.518515     0.005552    0.105078   -0.030773  
      7.270001  7.838820  7.406873    -0.056602   -0.038484   -0.058654  
     11.654022 11.332352  7.117807    -0.032987    0.137949   -0.027112  
      7.095871 11.686801 11.288068     0.127107   -0.206671    0.172585  
      7.396073 11.810420  7.016335     0.080920    0.092798    0.027535  
     10.245047 14.306569  9.910041    -0.067408   -0.125924   -0.076491  
     13.481166  9.838412  9.159704    -0.069094   -0.083220   -0.078837  
      9.005977 10.389221 13.401691    -0.293362   -0.039448   -0.260286  
     12.633353 12.484660 12.435698     0.050273    0.122804    0.023603  
     12.389884  7.762074 12.792887    -0.009605   -0.075067   -0.057445  
 
  53 f  =    4.019873 THz    25.257607 2PiTHz  134.088526 cm-1    16.624864 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.085051   -0.021118   -0.092300  
      9.433209 11.419250  9.274150     0.106813   -0.066267    0.102545  
     11.170888 10.085943 11.208534    -0.032856    0.148111   -0.069690  
     10.785265  8.420364  8.158017     0.031524    0.109039    0.032586  
      8.018724  8.654755 10.884279    -0.005888   -0.024493   -0.003877  
      9.868486  6.773689 10.151492    -0.007925    0.003783   -0.011924  
      8.070258  8.114689  8.199454    -0.032569   -0.005073   -0.033586  
     10.865138 11.277772  7.964531     0.082361   -0.229907    0.108825  
      8.000200 11.501853 10.588010    -0.001712    0.034342   -0.008519  
      8.161827 11.641470  7.870793     0.041621   -0.008212    0.039132  
      9.950147 13.208556  9.681520    -0.001095   -0.012762    0.013929  
     12.552940  9.924988  9.847459    -0.116096    0.029399   -0.124157  
      9.739744 10.270334 12.512996     0.016987    0.003221    0.012925  
     12.066127 11.593341 11.957413     0.002609    0.028945   -0.002350  
     11.920960  8.630249 12.183681    -0.013403    0.049651   -0.021724  
     11.547474  8.223799  7.307977     0.177084    0.340725    0.115748  
      7.148982  8.596760 11.647362     0.037704   -0.036102    0.046135  
     10.135355  5.706493 10.518515     0.013196    0.026344    0.032065  
      7.270001  7.838820  7.406873    -0.050232    0.004163   -0.029992  
     11.654022 11.332352  7.117807     0.189294   -0.566079    0.194133  
      7.095871 11.686801 11.288068    -0.042135    0.085053   -0.073739  
      7.396073 11.810420  7.016335     0.007292   -0.020347    0.081251  
     10.245047 14.306569  9.910041    -0.070845   -0.003451    0.051213  
     13.481166  9.838412  9.159704    -0.279962   -0.006631   -0.333436  
      9.005977 10.389221 13.401691     0.043941   -0.073755    0.045225  
     12.633353 12.484660 12.435698     0.004152    0.007120    0.045451  
     12.389884  7.762074 12.792887    -0.065556    0.048338   -0.002311  
 
  54 f  =    3.372338 THz    21.189025 2PiTHz  112.489089 cm-1    13.946875 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.000473   -0.183395   -0.030151  
      9.433209 11.419250  9.274150     0.098329    0.010208    0.073939  
     11.170888 10.085943 11.208534    -0.125010    0.028695   -0.056123  
     10.785265  8.420364  8.158017    -0.020168    0.003034   -0.033070  
      8.018724  8.654755 10.884279    -0.004866   -0.178628   -0.006114  
      9.868486  6.773689 10.151492     0.011719   -0.051361    0.023150  
      8.070258  8.114689  8.199454    -0.016679   -0.011157   -0.013686  
     10.865138 11.277772  7.964531    -0.001460   -0.040838   -0.013793  
      8.000200 11.501853 10.588010     0.151938    0.075240    0.152715  
      8.161827 11.641470  7.870793     0.039055    0.004880    0.013388  
      9.950147 13.208556  9.681520    -0.005296    0.014415    0.017776  
     12.552940  9.924988  9.847459    -0.001580    0.015656    0.025526  
      9.739744 10.270334 12.512996    -0.124721    0.146316   -0.127447  
     12.066127 11.593341 11.957413    -0.022725   -0.013716   -0.014218  
     11.920960  8.630249 12.183681    -0.007570    0.028419   -0.019384  
     11.547474  8.223799  7.307977    -0.044101    0.090247   -0.077045  
      7.148982  8.596760 11.647362    -0.002294   -0.343007   -0.013989  
     10.135355  5.706493 10.518515    -0.031561   -0.046541    0.099662  
      7.270001  7.838820  7.406873    -0.047326    0.033874   -0.004071  
     11.654022 11.332352  7.117807    -0.040594   -0.104484   -0.055719  
      7.095871 11.686801 11.288068     0.340740    0.186793    0.363765  
      7.396073 11.810420  7.016335     0.100683    0.025798   -0.028930  
     10.245047 14.306569  9.910041    -0.080367    0.026284    0.072152  
     13.481166  9.838412  9.159704     0.044482    0.049632    0.088135  
      9.005977 10.389221 13.401691    -0.256733    0.371133   -0.267746  
     12.633353 12.484660 12.435698    -0.000317   -0.015210   -0.048658  
     12.389884  7.762074 12.792887     0.091609    0.045496   -0.082468  
 
  55 f  =    3.311963 THz    20.809676 2PiTHz  110.475184 cm-1    13.697182 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.084846   -0.032274    0.051114  
      9.433209 11.419250  9.274150     0.009381    0.023028   -0.088990  
     11.170888 10.085943 11.208534    -0.055325    0.011873    0.037056  
     10.785265  8.420364  8.158017    -0.054211   -0.019155   -0.072426  
      8.018724  8.654755 10.884279     0.121849    0.043216    0.109768  
      9.868486  6.773689 10.151492     0.003767   -0.019587    0.020889  
      8.070258  8.114689  8.199454     0.036706   -0.005603    0.007128  
     10.865138 11.277772  7.964531     0.024082   -0.052046   -0.005104  
      8.000200 11.501853 10.588010    -0.016616    0.151038   -0.061612  
      8.161827 11.641470  7.870793    -0.020165    0.001442   -0.013221  
      9.950147 13.208556  9.681520    -0.014014    0.004141    0.005990  
     12.552940  9.924988  9.847459     0.038458    0.085206    0.061225  
      9.739744 10.270334 12.512996    -0.120590   -0.171290   -0.072436  
     12.066127 11.593341 11.957413     0.020129   -0.003820   -0.005895  
     11.920960  8.630249 12.183681    -0.013728    0.003287    0.007064  
     11.547474  8.223799  7.307977    -0.180741   -0.012825   -0.192233  
      7.148982  8.596760 11.647362     0.261855    0.111508    0.271976  
     10.135355  5.706493 10.518515    -0.029958   -0.024862    0.043466  
      7.270001  7.838820  7.406873     0.098811    0.007845   -0.053396  
     11.654022 11.332352  7.117807     0.059230   -0.124513    0.019007  
      7.095871 11.686801 11.288068    -0.020539    0.338034   -0.117364  
      7.396073 11.810420  7.016335    -0.091530    0.018830    0.049245  
     10.245047 14.306569  9.910041    -0.102875    0.008977    0.099429  
     13.481166  9.838412  9.159704     0.107002    0.196368    0.142451  
      9.005977 10.389221 13.401691    -0.291229   -0.444723   -0.176349  
     12.633353 12.484660 12.435698     0.154626   -0.031127   -0.113819  
     12.389884  7.762074 12.792887    -0.023726   -0.013986   -0.011601  
 
  56 f  =    3.224197 THz    20.258225 2PiTHz  107.547622 cm-1    13.334210 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.134034    0.158169    0.043222  
      9.433209 11.419250  9.274150    -0.018261    0.273194    0.033634  
     11.170888 10.085943 11.208534    -0.024719    0.083538   -0.032956  
     10.785265  8.420364  8.158017     0.101739    0.039508    0.068215  
      8.018724  8.654755 10.884279     0.069448   -0.075879    0.055255  
      9.868486  6.773689 10.151492    -0.031255    0.033997   -0.001980  
      8.070258  8.114689  8.199454     0.053041   -0.006228    0.025780  
     10.865138 11.277772  7.964531    -0.068510    0.068279   -0.048430  
      8.000200 11.501853 10.588010    -0.010443    0.028613    0.006901  
      8.161827 11.641470  7.870793    -0.005784   -0.008533   -0.005367  
      9.950147 13.208556  9.681520     0.028107    0.090228    0.012827  
     12.552940  9.924988  9.847459    -0.040675   -0.191425   -0.017217  
      9.739744 10.270334 12.512996    -0.067662   -0.063829   -0.063984  
     12.066127 11.593341 11.957413     0.005345    0.014693    0.013413  
     11.920960  8.630249 12.183681    -0.012933    0.023160   -0.028207  
     11.547474  8.223799  7.307977     0.203325    0.014699    0.164172  
      7.148982  8.596760 11.647362     0.146142   -0.260165    0.125592  
     10.135355  5.706493 10.518515    -0.164756    0.015797    0.020173  
      7.270001  7.838820  7.406873     0.058291   -0.121180    0.074950  
     11.654022 11.332352  7.117807    -0.172419    0.026341   -0.146437  
      7.095871 11.686801 11.288068    -0.034454   -0.058500    0.004245  
      7.396073 11.810420  7.016335     0.019074   -0.137331   -0.055071  
     10.245047 14.306569  9.910041     0.091519    0.092238    0.003232  
     13.481166  9.838412  9.159704    -0.093505   -0.555100   -0.039733  
      9.005977 10.389221 13.401691    -0.171364   -0.240539   -0.128330  
     12.633353 12.484660 12.435698     0.009210   -0.009879    0.062326  
     12.389884  7.762074 12.792887    -0.025152   -0.029734   -0.105565  
 
  57 f  =    3.166953 THz    19.898550 2PiTHz  105.638163 cm-1    13.097468 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.058686    0.190917   -0.096132  
      9.433209 11.419250  9.274150     0.089295    0.063937    0.185573  
     11.170888 10.085943 11.208534     0.138962    0.163157    0.157606  
     10.785265  8.420364  8.158017    -0.098021    0.021803   -0.113970  
      8.018724  8.654755 10.884279    -0.029435   -0.069834   -0.027461  
      9.868486  6.773689 10.151492    -0.056326    0.058974   -0.030229  
      8.070258  8.114689  8.199454    -0.000207    0.004361   -0.030524  
     10.865138 11.277772  7.964531    -0.031227   -0.136400    0.015710  
      8.000200 11.501853 10.588010    -0.032901   -0.122329    0.004164  
      8.161827 11.641470  7.870793     0.046878   -0.026178    0.050959  
      9.950147 13.208556  9.681520     0.032704    0.044696   -0.002224  
     12.552940  9.924988  9.847459     0.096601    0.081037    0.101285  
      9.739744 10.270334 12.512996     0.031925    0.029621    0.041563  
     12.066127 11.593341 11.957413     0.059638    0.063898    0.027850  
     11.920960  8.630249 12.183681     0.021825   -0.001016   -0.002621  
     11.547474  8.223799  7.307977    -0.248065   -0.037817   -0.235995  
      7.148982  8.596760 11.647362    -0.038765   -0.254335   -0.052511  
     10.135355  5.706493 10.518515    -0.180651    0.045195   -0.022602  
      7.270001  7.838820  7.406873     0.044658   -0.109923   -0.040961  
     11.654022 11.332352  7.117807    -0.136511   -0.371232   -0.089727  
      7.095871 11.686801 11.288068    -0.148116   -0.342838   -0.082599  
      7.396073 11.810420  7.016335     0.067107   -0.159168    0.021948  
     10.245047 14.306569  9.910041     0.075047    0.059258   -0.084564  
     13.481166  9.838412  9.159704     0.175550    0.124017    0.198123  
      9.005977 10.389221 13.401691     0.019380   -0.006458    0.040272  
     12.633353 12.484660 12.435698     0.114489    0.079348   -0.027961  
     12.389884  7.762074 12.792887     0.026788   -0.050528   -0.074020  
 
  58 f  =    3.069850 THz    19.288434 2PiTHz  102.399158 cm-1    12.695882 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.269312   -0.106419    0.290473  
      9.433209 11.419250  9.274150     0.118677   -0.091235    0.072493  
     11.170888 10.085943 11.208534     0.176521    0.018217    0.170356  
     10.785265  8.420364  8.158017    -0.005526    0.053077   -0.000252  
      8.018724  8.654755 10.884279    -0.032977    0.057375   -0.041580  
      9.868486  6.773689 10.151492     0.030434   -0.083132    0.034263  
      8.070258  8.114689  8.199454     0.118976    0.036120    0.071616  
     10.865138 11.277772  7.964531    -0.042056   -0.032970   -0.066933  
      8.000200 11.501853 10.588010    -0.017723    0.036591   -0.043853  
      8.161827 11.641470  7.870793     0.048643    0.014320    0.032656  
      9.950147 13.208556  9.681520    -0.038882   -0.003822    0.001072  
     12.552940  9.924988  9.847459    -0.025116   -0.072598   -0.014811  
      9.739744 10.270334 12.512996    -0.001087    0.033744   -0.016482  
     12.066127 11.593341 11.957413     0.019409    0.051413    0.027305  
     11.920960  8.630249 12.183681     0.038541   -0.039861    0.004424  
     11.547474  8.223799  7.307977    -0.155136    0.211639   -0.167612  
      7.148982  8.596760 11.647362    -0.224273    0.202241   -0.252381  
     10.135355  5.706493 10.518515    -0.032408   -0.153218   -0.074684  
      7.270001  7.838820  7.406873     0.154324    0.172033    0.022480  
     11.654022 11.332352  7.117807    -0.184289   -0.056344   -0.202749  
      7.095871 11.686801 11.288068    -0.091374    0.120718   -0.165625  
      7.396073 11.810420  7.016335     0.064313    0.103465    0.049306  
     10.245047 14.306569  9.910041    -0.205148    0.047506   -0.046861  
     13.481166  9.838412  9.159704    -0.118396   -0.185884   -0.127255  
      9.005977 10.389221 13.401691    -0.100568    0.077127   -0.104359  
     12.633353 12.484660 12.435698    -0.065704    0.133771    0.000902  
     12.389884  7.762074 12.792887     0.028485   -0.138360   -0.111401  
 
  59 f  =    3.006372 THz    18.889592 2PiTHz  100.281771 cm-1    12.433359 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.017239    0.027974   -0.036305  
      9.433209 11.419250  9.274150    -0.232557   -0.156405   -0.292419  
     11.170888 10.085943 11.208534    -0.035923    0.132414   -0.002547  
     10.785265  8.420364  8.158017    -0.009252    0.104494   -0.020336  
      8.018724  8.654755 10.884279    -0.019743    0.059073   -0.032111  
      9.868486  6.773689 10.151492     0.000391    0.014418    0.008101  
      8.070258  8.114689  8.199454    -0.015751    0.012957    0.002316  
     10.865138 11.277772  7.964531    -0.046765   -0.117941   -0.062280  
      8.000200 11.501853 10.588010     0.021765   -0.005509    0.007600  
      8.161827 11.641470  7.870793    -0.082131    0.008491   -0.097806  
      9.950147 13.208556  9.681520    -0.061419   -0.081143   -0.023204  
     12.552940  9.924988  9.847459     0.100939   -0.120266    0.131631  
      9.739744 10.270334 12.512996     0.054168    0.002628    0.083355  
     12.066127 11.593341 11.957413     0.014200    0.026934    0.020894  
     11.920960  8.630249 12.183681     0.006308    0.048521   -0.024068  
     11.547474  8.223799  7.307977    -0.002846    0.260122   -0.048421  
      7.148982  8.596760 11.647362    -0.049108    0.127903   -0.062317  
     10.135355  5.706493 10.518515     0.007594    0.032839    0.051341  
      7.270001  7.838820  7.406873    -0.052733    0.071993    0.017119  
     11.654022 11.332352  7.117807    -0.001404   -0.216809   -0.028905  
      7.095871 11.686801 11.288068     0.152267    0.059220    0.156974  
      7.396073 11.810420  7.016335    -0.085103    0.067266   -0.112748  
     10.245047 14.306569  9.910041    -0.096898   -0.118419    0.123409  
     13.481166  9.838412  9.159704     0.241734   -0.363205    0.351533  
      9.005977 10.389221 13.401691     0.170200   -0.070726    0.194031  
     12.633353 12.484660 12.435698     0.086699   -0.058287    0.107281  
     12.389884  7.762074 12.792887     0.091705    0.072323   -0.071169  
 
  60 f  =    2.950749 THz    18.540105 2PiTHz   98.426399 cm-1    12.203323 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.060148   -0.114853    0.184153  
      9.433209 11.419250  9.274150    -0.075842   -0.035011   -0.031802  
     11.170888 10.085943 11.208534     0.039919    0.448513   -0.087743  
     10.785265  8.420364  8.158017    -0.074238   -0.090831   -0.031677  
      8.018724  8.654755 10.884279    -0.062545   -0.078632   -0.017560  
      9.868486  6.773689 10.151492     0.019326   -0.064145    0.026466  
      8.070258  8.114689  8.199454     0.052865   -0.012691    0.029768  
     10.865138 11.277772  7.964531     0.073989    0.050107    0.092703  
      8.000200 11.501853 10.588010     0.044842   -0.036149    0.070482  
      8.161827 11.641470  7.870793    -0.026236   -0.004422   -0.019974  
      9.950147 13.208556  9.681520     0.014279   -0.032930   -0.013667  
     12.552940  9.924988  9.847459    -0.033854    0.049034   -0.069880  
      9.739744 10.270334 12.512996     0.016147   -0.016363   -0.008438  
     12.066127 11.593341 11.957413     0.051597    0.115279    0.023538  
     11.920960  8.630249 12.183681    -0.060693    0.113555   -0.049529  
     11.547474  8.223799  7.307977    -0.234374   -0.189325   -0.149383  
      7.148982  8.596760 11.647362    -0.169998   -0.132035   -0.137070  
     10.135355  5.706493 10.518515    -0.014042   -0.118911   -0.073165  
      7.270001  7.838820  7.406873     0.122676   -0.003064   -0.030509  
     11.654022 11.332352  7.117807     0.235426    0.147261    0.251261  
      7.095871 11.686801 11.288068     0.138096   -0.060684    0.199377  
      7.396073 11.810420  7.016335    -0.016942    0.007395   -0.033331  
     10.245047 14.306569  9.910041     0.133413   -0.071802   -0.001593  
     13.481166  9.838412  9.159704    -0.093132   -0.094204   -0.135221  
      9.005977 10.389221 13.401691     0.018043   -0.254420    0.021601  
     12.633353 12.484660 12.435698     0.097930    0.063361    0.116581  
     12.389884  7.762074 12.792887    -0.222123    0.052825   -0.053769  
 
  61 f  =    2.730131 THz    17.153920 2PiTHz   91.067370 cm-1    11.290919 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.287997    0.117779    0.166284  
      9.433209 11.419250  9.274150     0.216012    0.096449   -0.126011  
     11.170888 10.085943 11.208534    -0.035365    0.049040    0.012353  
     10.785265  8.420364  8.158017    -0.080284   -0.073754    0.093756  
      8.018724  8.654755 10.884279    -0.114869    0.036382    0.056152  
      9.868486  6.773689 10.151492     0.034585    0.037401   -0.070096  
      8.070258  8.114689  8.199454    -0.013525   -0.035169   -0.009907  
     10.865138 11.277772  7.964531     0.080666   -0.033093   -0.040061  
      8.000200 11.501853 10.588010     0.064371    0.038345   -0.062855  
      8.161827 11.641470  7.870793    -0.012230   -0.037085    0.023342  
      9.950147 13.208556  9.681520     0.005132    0.041626    0.025225  
     12.552940  9.924988  9.847459    -0.000663   -0.058222    0.025783  
      9.739744 10.270334 12.512996    -0.029020    0.078071   -0.018649  
     12.066127 11.593341 11.957413     0.003507    0.001744    0.014432  
     11.920960  8.630249 12.183681     0.023746    0.014383   -0.026833  
     11.547474  8.223799  7.307977    -0.087110   -0.284399    0.160536  
      7.148982  8.596760 11.647362    -0.128881    0.054213    0.070059  
     10.135355  5.706493 10.518515     0.302556    0.013556   -0.361189  
      7.270001  7.838820  7.406873     0.149018   -0.162012   -0.136347  
     11.654022 11.332352  7.117807     0.107381   -0.136235   -0.040489  
      7.095871 11.686801 11.288068     0.051343    0.057352   -0.104764  
      7.396073 11.810420  7.016335    -0.185592   -0.130691    0.163481  
     10.245047 14.306569  9.910041    -0.142744    0.052962    0.203508  
     13.481166  9.838412  9.159704     0.014052   -0.163843    0.062345  
      9.005977 10.389221 13.401691    -0.054353    0.159588   -0.047975  
     12.633353 12.484660 12.435698    -0.002819   -0.009765    0.047309  
     12.389884  7.762074 12.792887     0.132866    0.009420   -0.122804  
 
  62 f  =    2.625457 THz    16.496235 2PiTHz   87.575830 cm-1    10.858023 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.174445   -0.048103   -0.116402  
      9.433209 11.419250  9.274150     0.128779   -0.049506   -0.128805  
     11.170888 10.085943 11.208534    -0.169789    0.105164    0.149819  
     10.785265  8.420364  8.158017     0.079362   -0.017012   -0.027172  
      8.018724  8.654755 10.884279     0.020599   -0.020389   -0.092111  
      9.868486  6.773689 10.151492    -0.029371   -0.019934    0.024158  
      8.070258  8.114689  8.199454    -0.014244    0.009567    0.030061  
     10.865138 11.277772  7.964531     0.123998    0.051809    0.031157  
      8.000200 11.501853 10.588010    -0.017092   -0.065149   -0.114008  
      8.161827 11.641470  7.870793    -0.066975   -0.010382    0.058680  
      9.950147 13.208556  9.681520     0.035340   -0.024091   -0.013380  
     12.552940  9.924988  9.847459    -0.058526   -0.002132    0.070955  
      9.739744 10.270334 12.512996    -0.098422    0.067546    0.013996  
     12.066127 11.593341 11.957413     0.024342    0.006353    0.007115  
     11.920960  8.630249 12.183681     0.030116    0.034007   -0.025026  
     11.547474  8.223799  7.307977     0.124314    0.002114   -0.007973  
      7.148982  8.596760 11.647362    -0.040795   -0.045068   -0.183493  
     10.135355  5.706493 10.518515    -0.184895   -0.023146    0.138510  
      7.270001  7.838820  7.406873    -0.184742    0.046130    0.193943  
     11.654022 11.332352  7.117807     0.261755    0.133025    0.150083  
      7.095871 11.686801 11.288068    -0.102922   -0.117834   -0.228388  
      7.396073 11.810420  7.016335    -0.325649    0.001474    0.293258  
     10.245047 14.306569  9.910041     0.053559   -0.035461    0.004226  
     13.481166  9.838412  9.159704    -0.045734   -0.043347    0.116968  
      9.005977 10.389221 13.401691    -0.173876    0.116002   -0.038199  
     12.633353 12.484660 12.435698     0.185576   -0.036010   -0.096347  
     12.389884  7.762074 12.792887     0.230898    0.027218   -0.197621  
 
  63 f  =    2.420305 THz    15.207227 2PiTHz   80.732695 cm-1    10.009582 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.003853    0.022859    0.064306  
      9.433209 11.419250  9.274150    -0.086836    0.012826    0.093395  
     11.170888 10.085943 11.208534    -0.113303    0.019127    0.149350  
     10.785265  8.420364  8.158017     0.072854    0.008296    0.098072  
      8.018724  8.654755 10.884279    -0.093514   -0.004327   -0.075976  
      9.868486  6.773689 10.151492     0.082345   -0.001789   -0.074734  
      8.070258  8.114689  8.199454    -0.033992    0.011826    0.062406  
     10.865138 11.277772  7.964531    -0.057464   -0.027961    0.009764  
      8.000200 11.501853 10.588010    -0.015558    0.036640    0.047451  
      8.161827 11.641470  7.870793     0.049379   -0.021210   -0.046035  
      9.950147 13.208556  9.681520     0.012036   -0.001781    0.011157  
     12.552940  9.924988  9.847459    -0.048007    0.064405    0.044493  
      9.739744 10.270334 12.512996    -0.059683   -0.081535    0.051264  
     12.066127 11.593341 11.957413     0.106796   -0.015346   -0.076250  
     11.920960  8.630249 12.183681    -0.003639   -0.003108    0.006151  
     11.547474  8.223799  7.307977     0.178571   -0.016047    0.204776  
      7.148982  8.596760 11.647362    -0.221645   -0.000401   -0.218316  
     10.135355  5.706493 10.518515     0.248008   -0.020278   -0.250642  
      7.270001  7.838820  7.406873    -0.152000    0.022837    0.183986  
     11.654022 11.332352  7.117807    -0.110210   -0.059973   -0.030624  
      7.095871 11.686801 11.288068     0.009759    0.057533    0.087290  
      7.396073 11.810420  7.016335     0.203477   -0.056190   -0.190876  
     10.245047 14.306569  9.910041     0.069969   -0.010327   -0.020473  
     13.481166  9.838412  9.159704    -0.042139    0.147840    0.061070  
      9.005977 10.389221 13.401691    -0.115746   -0.214950    0.038218  
     12.633353 12.484660 12.435698     0.400880   -0.056632   -0.344413  
     12.389884  7.762074 12.792887     0.045768   -0.022853   -0.058670  
 
  64 f  =    2.362137 THz    14.841744 2PiTHz   78.792405 cm-1     9.769017 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.099323   -0.047986    0.116791  
      9.433209 11.419250  9.274150    -0.208365   -0.089772    0.138291  
     11.170888 10.085943 11.208534    -0.083810   -0.054562    0.024395  
     10.785265  8.420364  8.158017    -0.056738    0.063533    0.018672  
      8.018724  8.654755 10.884279    -0.004076   -0.021602    0.078211  
      9.868486  6.773689 10.151492     0.054762   -0.004104    0.017049  
      8.070258  8.114689  8.199454     0.042369    0.036883   -0.057630  
     10.865138 11.277772  7.964531    -0.028960   -0.027175    0.102889  
      8.000200 11.501853 10.588010    -0.118823    0.046127   -0.000848  
      8.161827 11.641470  7.870793    -0.028551   -0.021821    0.005982  
      9.950147 13.208556  9.681520     0.147740   -0.072834   -0.054673  
     12.552940  9.924988  9.847459    -0.024649   -0.056665    0.022868  
      9.739744 10.270334 12.512996    -0.040842    0.044630   -0.010662  
     12.066127 11.593341 11.957413    -0.021730   -0.012753   -0.016464  
     11.920960  8.630249 12.183681     0.074993   -0.010952   -0.061907  
     11.547474  8.223799  7.307977    -0.092577    0.163723   -0.022744  
      7.148982  8.596760 11.647362     0.048325   -0.000887    0.155192  
     10.135355  5.706493 10.518515     0.190013    0.018668   -0.003858  
      7.270001  7.838820  7.406873     0.197505    0.127422   -0.247647  
     11.654022 11.332352  7.117807     0.024917    0.023806    0.178344  
      7.095871 11.686801 11.288068    -0.165543    0.079855   -0.045279  
      7.396073 11.810420  7.016335     0.028641   -0.036996   -0.051277  
     10.245047 14.306569  9.910041     0.503975   -0.133998   -0.258721  
     13.481166  9.838412  9.159704    -0.017139   -0.113685    0.049778  
      9.005977 10.389221 13.401691    -0.068916    0.136721   -0.041247  
     12.633353 12.484660 12.435698    -0.013239   -0.004484   -0.053200  
     12.389884  7.762074 12.792887     0.266185   -0.018335   -0.218210  
 
  65 f  =    2.172676 THz    13.651329 2PiTHz   72.472683 cm-1     8.985471 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.045862   -0.077199    0.069138  
      9.433209 11.419250  9.274150    -0.080464    0.062495   -0.020567  
     11.170888 10.085943 11.208534    -0.044281   -0.028336    0.048501  
     10.785265  8.420364  8.158017    -0.001055   -0.021564    0.041373  
      8.018724  8.654755 10.884279    -0.000963   -0.054826    0.045173  
      9.868486  6.773689 10.151492    -0.025407   -0.037524   -0.002141  
      8.070258  8.114689  8.199454     0.038702   -0.081630   -0.017546  
     10.865138 11.277772  7.964531     0.022101   -0.004445    0.047111  
      8.000200 11.501853 10.588010    -0.034059   -0.065232   -0.006602  
      8.161827 11.641470  7.870793     0.038269    0.232783   -0.020222  
      9.950147 13.208556  9.681520    -0.145200    0.078810   -0.129055  
     12.552940  9.924988  9.847459    -0.028164   -0.009500    0.009672  
      9.739744 10.270334 12.512996    -0.005065   -0.011610    0.029892  
     12.066127 11.593341 11.957413     0.044179   -0.054558    0.021927  
     11.920960  8.630249 12.183681     0.075427    0.034100    0.003414  
     11.547474  8.223799  7.307977     0.012668   -0.041589    0.063925  
      7.148982  8.596760 11.647362     0.035937   -0.096606    0.093364  
     10.135355  5.706493 10.518515    -0.058687   -0.070303   -0.058478  
      7.270001  7.838820  7.406873     0.139559   -0.199955   -0.079507  
     11.654022 11.332352  7.117807     0.075055   -0.022570    0.099076  
      7.095871 11.686801 11.288068    -0.045917   -0.149001    0.004430  
      7.396073 11.810420  7.016335     0.119636    0.554941   -0.034041  
     10.245047 14.306569  9.910041    -0.315971    0.171046   -0.347066  
     13.481166  9.838412  9.159704    -0.030187   -0.021833    0.016432  
      9.005977 10.389221 13.401691     0.003480   -0.020655    0.043866  
     12.633353 12.484660 12.435698     0.158277   -0.138187    0.038045  
     12.389884  7.762074 12.792887     0.232792    0.103707   -0.015822  
 
  66 f  =    2.087881 THz    13.118545 2PiTHz   69.644220 cm-1     8.634786 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.025116    0.058120    0.104959  
      9.433209 11.419250  9.274150     0.075621   -0.018755   -0.105604  
     11.170888 10.085943 11.208534    -0.014205   -0.054460   -0.017367  
     10.785265  8.420364  8.158017    -0.005548    0.004491    0.045492  
      8.018724  8.654755 10.884279    -0.020362   -0.124880    0.038867  
      9.868486  6.773689 10.151492     0.129295    0.078717    0.098703  
      8.070258  8.114689  8.199454    -0.008381    0.216305   -0.034127  
     10.865138 11.277772  7.964531     0.023376   -0.003410   -0.044878  
      8.000200 11.501853 10.588010     0.033798   -0.125086   -0.022268  
      8.161827 11.641470  7.870793    -0.017537    0.068176    0.019802  
      9.950147 13.208556  9.681520    -0.044513    0.015930   -0.042986  
     12.552940  9.924988  9.847459     0.013254   -0.021835    0.012266  
      9.739744 10.270334 12.512996    -0.007964   -0.051582   -0.004277  
     12.066127 11.593341 11.957413    -0.010949    0.016037   -0.060265  
     11.920960  8.630249 12.183681    -0.078792   -0.062474   -0.008724  
     11.547474  8.223799  7.307977     0.002264   -0.028313    0.068795  
      7.148982  8.596760 11.647362    -0.008191   -0.267906    0.052929  
     10.135355  5.706493 10.518515     0.357784    0.184923    0.235922  
      7.270001  7.838820  7.406873    -0.006625    0.506018   -0.131476  
     11.654022 11.332352  7.117807     0.026969   -0.025388   -0.053447  
      7.095871 11.686801 11.288068     0.019941   -0.243756   -0.023309  
      7.396073 11.810420  7.016335    -0.098555    0.146012    0.106192  
     10.245047 14.306569  9.910041    -0.141684    0.044473   -0.061027  
     13.481166  9.838412  9.159704     0.024733   -0.034730    0.028387  
      9.005977 10.389221 13.401691    -0.017672   -0.117886   -0.004338  
     12.633353 12.484660 12.435698    -0.015420    0.066503   -0.157655  
     12.389884  7.762074 12.792887    -0.208765   -0.148618   -0.028196  
 
  67 f  =    1.976930 THz    12.421417 2PiTHz   65.943283 cm-1     8.175928 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.069488   -0.042588   -0.034467  
      9.433209 11.419250  9.274150     0.026677    0.028548    0.043915  
     11.170888 10.085943 11.208534    -0.096631   -0.001555   -0.003411  
     10.785265  8.420364  8.158017     0.046179   -0.013763    0.009241  
      8.018724  8.654755 10.884279     0.039525    0.033339   -0.001830  
      9.868486  6.773689 10.151492     0.007153   -0.023049   -0.031110  
      8.070258  8.114689  8.199454     0.016472   -0.119765    0.029426  
     10.865138 11.277772  7.964531     0.042481   -0.038014    0.056190  
      8.000200 11.501853 10.588010     0.025585    0.026579    0.033349  
      8.161827 11.641470  7.870793     0.015645    0.081091    0.021932  
      9.950147 13.208556  9.681520     0.017450    0.014670   -0.031110  
     12.552940  9.924988  9.847459     0.037279   -0.013579    0.076585  
      9.739744 10.270334 12.512996     0.015915    0.000616    0.054425  
     12.066127 11.593341 11.957413    -0.153171    0.142137   -0.127016  
     11.920960  8.630249 12.183681    -0.112075   -0.120921   -0.109278  
     11.547474  8.223799  7.307977     0.089824   -0.026373    0.045037  
      7.148982  8.596760 11.647362     0.059389    0.072288    0.016551  
     10.135355  5.706493 10.518515    -0.008813   -0.043392   -0.071942  
      7.270001  7.838820  7.406873     0.002085   -0.272133    0.098647  
     11.654022 11.332352  7.117807     0.102619   -0.070467    0.112476  
      7.095871 11.686801 11.288068     0.054324    0.047336    0.066281  
      7.396073 11.810420  7.016335     0.016528    0.183139    0.045220  
     10.245047 14.306569  9.910041     0.040927    0.020767   -0.079368  
     13.481166  9.838412  9.159704     0.098932   -0.032803    0.166839  
      9.005977 10.389221 13.401691     0.065030    0.006164    0.100213  
     12.633353 12.484660 12.435698    -0.328354    0.354178   -0.322727  
     12.389884  7.762074 12.792887    -0.236215   -0.318464   -0.299369  
 
  68 f  =    1.902907 THz    11.956315 2PiTHz   63.474133 cm-1     7.869792 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.126143   -0.053160    0.093596  
      9.433209 11.419250  9.274150     0.095611   -0.066753   -0.110431  
     11.170888 10.085943 11.208534    -0.122139    0.001242    0.072884  
     10.785265  8.420364  8.158017     0.007557    0.076240    0.081974  
      8.018724  8.654755 10.884279    -0.059538   -0.007407    0.023772  
      9.868486  6.773689 10.151492    -0.134198   -0.025697    0.086568  
      8.070258  8.114689  8.199454     0.116840   -0.074595   -0.114899  
     10.865138 11.277772  7.964531     0.003216    0.073884   -0.085239  
      8.000200 11.501853 10.588010     0.054428   -0.064560   -0.015078  
      8.161827 11.641470  7.870793     0.007820   -0.046814   -0.023605  
      9.950147 13.208556  9.681520     0.009709   -0.039313    0.063881  
     12.552940  9.924988  9.847459    -0.075650    0.012928   -0.007424  
      9.739744 10.270334 12.512996     0.020895    0.032227    0.095978  
     12.066127 11.593341 11.957413     0.072183    0.006375   -0.119940  
     11.920960  8.630249 12.183681    -0.058498   -0.013251    0.022794  
     11.547474  8.223799  7.307977     0.038432    0.204260    0.094956  
      7.148982  8.596760 11.647362    -0.041154    0.000994    0.060461  
     10.135355  5.706493 10.518515    -0.279142   -0.035203    0.174299  
      7.270001  7.838820  7.406873     0.361935   -0.141542   -0.345061  
     11.654022 11.332352  7.117807    -0.030933    0.156950   -0.125314  
      7.095871 11.686801 11.288068     0.077872   -0.083104    0.004702  
      7.396073 11.810420  7.016335    -0.014488   -0.085327   -0.012498  
     10.245047 14.306569  9.910041    -0.020943   -0.063019    0.201392  
     13.481166  9.838412  9.159704    -0.098771    0.062885   -0.028799  
      9.005977 10.389221 13.401691     0.075877    0.051919    0.151940  
     12.633353 12.484660 12.435698     0.245317    0.016050   -0.347438  
     12.389884  7.762074 12.792887    -0.095966   -0.032635    0.022893  
 
  69 f  =    1.814247 THz    11.399251 2PiTHz   60.516769 cm-1     7.503126 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.094495    0.032037   -0.101472  
      9.433209 11.419250  9.274150    -0.062736    0.038642    0.093049  
     11.170888 10.085943 11.208534    -0.129483    0.042226    0.086372  
     10.785265  8.420364  8.158017     0.008513   -0.115855   -0.058327  
      8.018724  8.654755 10.884279     0.061555    0.042185   -0.012207  
      9.868486  6.773689 10.151492     0.014926    0.036961    0.056269  
      8.070258  8.114689  8.199454     0.022367    0.069817   -0.048800  
     10.865138 11.277772  7.964531     0.030705    0.033471    0.087647  
      8.000200 11.501853 10.588010    -0.048649   -0.011182    0.001162  
      8.161827 11.641470  7.870793     0.102844   -0.068451   -0.096079  
      9.950147 13.208556  9.681520    -0.140150    0.027649    0.120806  
     12.552940  9.924988  9.847459    -0.097952    0.017143   -0.017843  
      9.739744 10.270334 12.512996     0.008872   -0.001860    0.098066  
     12.066127 11.593341 11.957413    -0.057342    0.024111    0.023221  
     11.920960  8.630249 12.183681     0.088813   -0.012391   -0.116239  
     11.547474  8.223799  7.307977    -0.026542   -0.254136   -0.072442  
      7.148982  8.596760 11.647362     0.097300    0.059496    0.016895  
     10.135355  5.706493 10.518515     0.002703    0.080607    0.185181  
      7.270001  7.838820  7.406873     0.026178    0.154188   -0.082493  
     11.654022 11.332352  7.117807     0.058870    0.036886    0.122653  
      7.095871 11.686801 11.288068    -0.054276   -0.017923    0.005352  
      7.396073 11.810420  7.016335     0.285100   -0.171745   -0.278620  
     10.245047 14.306569  9.910041    -0.291050    0.039302    0.276254  
     13.481166  9.838412  9.159704    -0.136380   -0.014447   -0.047174  
      9.005977 10.389221 13.401691     0.054834    0.007257    0.149385  
     12.633353 12.484660 12.435698    -0.081917    0.045188    0.013656  
     12.389884  7.762074 12.792887     0.284412   -0.061543   -0.341856  
 
  70 f  =    1.363880 THz     8.569510 2PiTHz   45.494136 cm-1     5.640556 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.305231    0.115484    0.049017  
      9.433209 11.419250  9.274150     0.286907    0.104709   -0.008002  
     11.170888 10.085943 11.208534     0.037464   -0.229150   -0.003332  
     10.785265  8.420364  8.158017    -0.113850    0.053169    0.010783  
      8.018724  8.654755 10.884279    -0.137803    0.045870   -0.018574  
      9.868486  6.773689 10.151492    -0.167967    0.025947    0.029824  
      8.070258  8.114689  8.199454    -0.114776    0.085662    0.015913  
     10.865138 11.277772  7.964531     0.107064    0.046397    0.004977  
      8.000200 11.501853 10.588010     0.145827    0.052654    0.049151  
      8.161827 11.641470  7.870793     0.079698    0.001785    0.006357  
      9.950147 13.208556  9.681520     0.079809    0.057080   -0.076827  
     12.552940  9.924988  9.847459    -0.002092   -0.057301   -0.016015  
      9.739744 10.270334 12.512996     0.020805   -0.192654    0.023716  
     12.066127 11.593341 11.957413    -0.061345   -0.018506   -0.031184  
     11.920960  8.630249 12.183681     0.121735   -0.032509   -0.021269  
     11.547474  8.223799  7.307977    -0.151902    0.096892   -0.012819  
      7.148982  8.596760 11.647362    -0.196278    0.050463   -0.065072  
     10.135355  5.706493 10.518515    -0.265023    0.021411    0.060691  
      7.270001  7.838820  7.406873    -0.153782    0.131586    0.028219  
     11.654022 11.332352  7.117807     0.144559    0.071388    0.025982  
      7.095871 11.686801 11.288068     0.205717    0.075736    0.101414  
      7.396073 11.810420  7.016335     0.079650   -0.025325    0.013601  
     10.245047 14.306569  9.910041     0.080763    0.083449   -0.158497  
     13.481166  9.838412  9.159704    -0.009915   -0.066822   -0.028517  
      9.005977 10.389221 13.401691     0.026209   -0.315967    0.041857  
     12.633353 12.484660 12.435698    -0.144996    0.040566   -0.065586  
     12.389884  7.762074 12.792887     0.260966    0.004068   -0.057118  
 
  71 f  =    1.224817 THz     7.695753 2PiTHz   40.855503 cm-1     5.065439 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.042582    0.125365   -0.133016  
      9.433209 11.419250  9.274150    -0.010916    0.141280    0.210029  
     11.170888 10.085943 11.208534     0.064528   -0.102099    0.029242  
     10.785265  8.420364  8.158017    -0.000493   -0.017581   -0.058454  
      8.018724  8.654755 10.884279    -0.012798    0.119237   -0.086171  
      9.868486  6.773689 10.151492     0.033965    0.090386    0.072502  
      8.070258  8.114689  8.199454     0.043184   -0.015715   -0.057633  
     10.865138 11.277772  7.964531     0.039105    0.015996    0.124193  
      8.000200 11.501853 10.588010     0.021602    0.130302    0.097154  
      8.161827 11.641470  7.870793    -0.027947   -0.072621    0.078857  
      9.950147 13.208556  9.681520    -0.069836    0.104352   -0.095860  
     12.552940  9.924988  9.847459     0.020656   -0.108038    0.018456  
      9.739744 10.270334 12.512996     0.030124    0.065889    0.003425  
     12.066127 11.593341 11.957413     0.146584   -0.109533    0.009973  
     11.920960  8.630249 12.183681    -0.102540   -0.099991    0.009555  
     11.547474  8.223799  7.307977    -0.026328   -0.060738   -0.081013  
      7.148982  8.596760 11.647362    -0.042184    0.193844   -0.127735  
     10.135355  5.706493 10.518515     0.056869    0.152779    0.209975  
      7.270001  7.838820  7.406873     0.086950   -0.061392   -0.090048  
     11.654022 11.332352  7.117807     0.090711    0.006883    0.184675  
      7.095871 11.686801 11.288068     0.049113    0.203053    0.129669  
      7.396073 11.810420  7.016335    -0.067140   -0.179331    0.103968  
     10.245047 14.306569  9.910041    -0.127352    0.166375   -0.271891  
     13.481166  9.838412  9.159704     0.023578   -0.181159    0.028165  
      9.005977 10.389221 13.401691     0.044259    0.124377    0.005515  
     12.633353 12.484660 12.435698     0.294975   -0.196111   -0.008335  
     12.389884  7.762074 12.792887    -0.233453   -0.171696    0.019567  
 
  72 f  =    1.076390 THz     6.763158 2PiTHz   35.904506 cm-1     4.451593 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.171016   -0.051999   -0.044138  
      9.433209 11.419250  9.274150    -0.030328   -0.044339    0.091838  
     11.170888 10.085943 11.208534     0.039658    0.037801    0.083845  
     10.785265  8.420364  8.158017     0.115374   -0.036819    0.042215  
      8.018724  8.654755 10.884279     0.093748   -0.027689    0.025807  
      9.868486  6.773689 10.151492    -0.056600   -0.107441   -0.162747  
      8.070258  8.114689  8.199454     0.068297    0.155630   -0.083295  
     10.865138 11.277772  7.964531     0.000215   -0.010641    0.041412  
      8.000200 11.501853 10.588010     0.042177    0.009135    0.088733  
      8.161827 11.641470  7.870793    -0.069168   -0.141579    0.064124  
      9.950147 13.208556  9.681520    -0.090702    0.040510   -0.102381  
     12.552940  9.924988  9.847459     0.032035    0.010877    0.047866  
      9.739744 10.270334 12.512996     0.040759   -0.007001    0.063944  
     12.066127 11.593341 11.957413    -0.040091    0.078386   -0.040171  
     11.920960  8.630249 12.183681     0.061929    0.069847    0.077971  
     11.547474  8.223799  7.307977     0.179338   -0.062880    0.093830  
      7.148982  8.596760 11.647362     0.140603   -0.023878    0.068027  
     10.135355  5.706493 10.518515    -0.159086   -0.201773   -0.344926  
      7.270001  7.838820  7.406873     0.103389    0.318888   -0.169479  
     11.654022 11.332352  7.117807     0.016817   -0.012583    0.063582  
      7.095871 11.686801 11.288068     0.084789    0.022611    0.145598  
      7.396073 11.810420  7.016335    -0.146920   -0.273389    0.112588  
     10.245047 14.306569  9.910041    -0.161278    0.085231   -0.232639  
     13.481166  9.838412  9.159704     0.057067    0.021342    0.081375  
      9.005977 10.389221 13.401691     0.083457   -0.020629    0.105935  
     12.633353 12.484660 12.435698    -0.079232    0.144599   -0.108507  
     12.389884  7.762074 12.792887     0.107554    0.140421    0.147704  
 
  73 f  =    1.001440 THz     6.292232 2PiTHz   33.404437 cm-1     4.141624 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.023793   -0.069386    0.232246  
      9.433209 11.419250  9.274150     0.026240   -0.107037   -0.178046  
     11.170888 10.085943 11.208534     0.026514    0.109117   -0.011623  
     10.785265  8.420364  8.158017     0.010167    0.095330    0.093013  
      8.018724  8.654755 10.884279    -0.010178   -0.046467    0.083585  
      9.868486  6.773689 10.151492     0.045778   -0.006945    0.086850  
      8.070258  8.114689  8.199454    -0.008019   -0.103303    0.100842  
     10.865138 11.277772  7.964531     0.030658    0.040392   -0.044186  
      8.000200 11.501853 10.588010     0.023328   -0.041430   -0.045380  
      8.161827 11.641470  7.870793     0.000433   -0.217692   -0.079121  
      9.950147 13.208556  9.681520    -0.100869    0.024332   -0.186478  
     12.552940  9.924988  9.847459     0.036046    0.142412    0.011439  
      9.739744 10.270334 12.512996     0.001947    0.002326   -0.008273  
     12.066127 11.593341 11.957413    -0.018121    0.002477    0.094675  
     11.920960  8.630249 12.183681    -0.002771   -0.033894   -0.098795  
     11.547474  8.223799  7.307977     0.050878    0.232286    0.114898  
      7.148982  8.596760 11.647362    -0.001297   -0.056478    0.108977  
     10.135355  5.706493 10.518515     0.099464    0.008448    0.114353  
      7.270001  7.838820  7.406873    -0.019066   -0.171557    0.145419  
     11.654022 11.332352  7.117807     0.043309    0.111434   -0.039544  
      7.095871 11.686801 11.288068     0.030799   -0.048936   -0.047092  
      7.396073 11.810420  7.016335     0.000410   -0.398643   -0.120855  
     10.245047 14.306569  9.910041    -0.193491    0.073075   -0.336601  
     13.481166  9.838412  9.159704     0.059002    0.234573    0.027671  
      9.005977 10.389221 13.401691    -0.000784   -0.013593   -0.009909  
     12.633353 12.484660 12.435698    -0.053547   -0.031806    0.213229  
     12.389884  7.762074 12.792887    -0.005258   -0.109470   -0.213634  
 
  74 f  =    0.899138 THz     5.649450 2PiTHz   29.992009 cm-1     3.718537 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.226205    0.007655    0.201673  
      9.433209 11.419250  9.274150    -0.237653    0.015580    0.082982  
     11.170888 10.085943 11.208534     0.184308    0.053598   -0.302094  
     10.785265  8.420364  8.158017    -0.039797   -0.028334    0.109905  
      8.018724  8.654755 10.884279    -0.065204    0.025171    0.082000  
      9.868486  6.773689 10.151492    -0.191006   -0.047616    0.020111  
      8.070258  8.114689  8.199454    -0.109155    0.101738    0.070031  
     10.865138 11.277772  7.964531    -0.030621   -0.004313    0.088336  
      8.000200 11.501853 10.588010    -0.135508    0.012803   -0.030404  
      8.161827 11.641470  7.870793    -0.039932    0.004137   -0.008139  
      9.950147 13.208556  9.681520    -0.100492    0.004440    0.053573  
     12.552940  9.924988  9.847459     0.117358   -0.010262   -0.048810  
      9.739744 10.270334 12.512996     0.038083    0.088845   -0.148999  
     12.066127 11.593341 11.957413     0.095947    0.004307   -0.114371  
     11.920960  8.630249 12.183681    -0.019765   -0.023627   -0.102653  
     11.547474  8.223799  7.307977    -0.007963   -0.047800    0.164490  
      7.148982  8.596760 11.647362    -0.062108    0.043755    0.111208  
     10.135355  5.706493 10.518515    -0.329436   -0.095026   -0.012998  
      7.270001  7.838820  7.406873    -0.162119    0.198739    0.090039  
     11.654022 11.332352  7.117807     0.006983   -0.012490    0.140938  
      7.095871 11.686801 11.288068    -0.189553    0.016692   -0.078956  
      7.396073 11.810420  7.016335    -0.005134    0.002641   -0.046419  
     10.245047 14.306569  9.910041    -0.141685    0.005136    0.096207  
     13.481166  9.838412  9.159704     0.175432   -0.011320   -0.003906  
      9.005977 10.389221 13.401691     0.021321    0.157567   -0.199086  
     12.633353 12.484660 12.435698     0.128567    0.004435   -0.152037  
     12.389884  7.762074 12.792887    -0.099211   -0.072573   -0.125264  
 
  75 f  =    0.787374 THz     4.947216 2PiTHz   26.263965 cm-1     3.256318 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.010171    0.088275   -0.006987  
      9.433209 11.419250  9.274150     0.181022    0.081053   -0.203881  
     11.170888 10.085943 11.208534    -0.188989    0.116361    0.156818  
     10.785265  8.420364  8.158017     0.025895   -0.036058    0.028484  
      8.018724  8.654755 10.884279     0.025831    0.059583    0.027526  
      9.868486  6.773689 10.151492    -0.118147   -0.026975   -0.068272  
      8.070258  8.114689  8.199454    -0.013842    0.152040   -0.031373  
     10.865138 11.277772  7.964531     0.069662   -0.028720   -0.055791  
      8.000200 11.501853 10.588010     0.042905    0.060266   -0.090098  
      8.161827 11.641470  7.870793     0.124231    0.067371   -0.123127  
      9.950147 13.208556  9.681520     0.118658    0.016892   -0.082549  
     12.552940  9.924988  9.847459    -0.050215    0.041990    0.069750  
      9.739744 10.270334 12.512996    -0.057232    0.111130    0.054694  
     12.066127 11.593341 11.957413     0.006644   -0.045999    0.141084  
     11.920960  8.630249 12.183681    -0.177018   -0.053610    0.002061  
     11.547474  8.223799  7.307977     0.052112   -0.095824    0.065325  
      7.148982  8.596760 11.647362     0.059932    0.088867    0.067980  
     10.135355  5.706493 10.518515    -0.220458   -0.076201   -0.147904  
      7.270001  7.838820  7.406873    -0.027237    0.273585   -0.058292  
     11.654022 11.332352  7.117807     0.081562   -0.071717   -0.066376  
      7.095871 11.686801 11.288068     0.042686    0.079806   -0.115868  
      7.396073 11.810420  7.016335     0.218557    0.104500   -0.204778  
     10.245047 14.306569  9.910041     0.186735    0.011709   -0.125197  
     13.481166  9.838412  9.159704    -0.047068    0.049401    0.095879  
      9.005977 10.389221 13.401691    -0.050454    0.180955    0.069539  
     12.633353 12.484660 12.435698     0.062583   -0.134091    0.250332  
     12.389884  7.762074 12.792887    -0.293834   -0.140838   -0.042253  
 
  76 f  =    0.586125 THz     3.682733 2PiTHz   19.551032 cm-1     2.424020 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.012215   -0.111431   -0.116517  
      9.433209 11.419250  9.274150     0.122773   -0.123989   -0.118584  
     11.170888 10.085943 11.208534    -0.006023   -0.188966   -0.043460  
     10.785265  8.420364  8.158017    -0.096117    0.055802   -0.138492  
      8.018724  8.654755 10.884279     0.069647   -0.082450    0.040526  
      9.868486  6.773689 10.151492     0.052409   -0.057920   -0.136456  
      8.070258  8.114689  8.199454    -0.068169   -0.036411    0.027055  
     10.865138 11.277772  7.964531     0.121687    0.036744    0.039284  
      8.000200 11.501853 10.588010    -0.013358   -0.088066   -0.098971  
      8.161827 11.641470  7.870793     0.112306   -0.095627   -0.111208  
      9.950147 13.208556  9.681520    -0.046635   -0.022525   -0.026419  
     12.552940  9.924988  9.847459    -0.013305   -0.183432   -0.012977  
      9.739744 10.270334 12.512996     0.001091    0.025134   -0.023736  
     12.066127 11.593341 11.957413     0.040110   -0.034072   -0.118097  
     11.920960  8.630249 12.183681    -0.050185   -0.032402    0.076924  
     11.547474  8.223799  7.307977    -0.182596    0.149014   -0.243362  
      7.148982  8.596760 11.647362     0.127561   -0.112809    0.100347  
     10.135355  5.706493 10.518515     0.105550   -0.087424   -0.249767  
      7.270001  7.838820  7.406873    -0.132423   -0.046802    0.087642  
     11.654022 11.332352  7.117807     0.201570    0.106010    0.106053  
      7.095871 11.686801 11.288068    -0.049511   -0.126195   -0.152220  
      7.396073 11.810420  7.016335     0.195980   -0.157853   -0.197381  
     10.245047 14.306569  9.910041    -0.115019   -0.011839   -0.019437  
     13.481166  9.838412  9.159704    -0.026052   -0.287780   -0.019500  
      9.005977 10.389221 13.401691    -0.000238    0.081794   -0.035669  
     12.633353 12.484660 12.435698     0.089019   -0.014101   -0.236228  
     12.389884  7.762074 12.792887    -0.107766   -0.003974    0.175030  
 
  77 f  =    0.408811 THz     2.568638 2PiTHz   13.636480 cm-1     1.690709 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.032030    0.170921    0.063319  
      9.433209 11.419250  9.274150     0.034623    0.136846   -0.135236  
     11.170888 10.085943 11.208534     0.020455    0.279520   -0.016804  
     10.785265  8.420364  8.158017     0.017824   -0.003507    0.033421  
      8.018724  8.654755 10.884279    -0.017798    0.093006   -0.014644  
      9.868486  6.773689 10.151492     0.031330    0.105751    0.128094  
      8.070258  8.114689  8.199454     0.025269    0.005238    0.022972  
     10.865138 11.277772  7.964531     0.045175   -0.000784   -0.000910  
      8.000200 11.501853 10.588010    -0.021797    0.081217   -0.084033  
      8.161827 11.641470  7.870793     0.066934    0.009282   -0.100000  
      9.950147 13.208556  9.681520     0.010178    0.059865   -0.098206  
     12.552940  9.924988  9.847459     0.027747    0.013139    0.024554  
      9.739744 10.270334 12.512996    -0.029124    0.118513   -0.049664  
     12.066127 11.593341 11.957413    -0.046074    0.184462   -0.119253  
     11.920960  8.630249 12.183681     0.035649    0.210389    0.143780  
     11.547474  8.223799  7.307977     0.017477   -0.057512    0.047909  
      7.148982  8.596760 11.647362    -0.042774    0.117459   -0.041849  
     10.135355  5.706493 10.518515     0.053815    0.160670    0.246673  
      7.270001  7.838820  7.406873     0.035204   -0.027057    0.031677  
     11.654022 11.332352  7.117807     0.077029   -0.032103    0.019557  
      7.095871 11.686801 11.288068    -0.041979    0.106655   -0.122849  
      7.396073 11.810420  7.016335     0.139520   -0.018875   -0.177405  
     10.245047 14.306569  9.910041     0.022657    0.075651   -0.160506  
     13.481166  9.838412  9.159704     0.041529   -0.031116    0.046845  
      9.005977 10.389221 13.401691    -0.065008    0.145657   -0.084846  
     12.633353 12.484660 12.435698    -0.090763    0.287853   -0.233554  
     12.389884  7.762074 12.792887     0.052406    0.342920    0.300918  
 
  78 f/i=    0.195559 THz     1.228730 2PiTHz    6.523129 cm-1     0.808765 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.090643   -0.137692    0.241092  
      9.433209 11.419250  9.274150    -0.037128   -0.157679    0.246663  
     11.170888 10.085943 11.208534    -0.123981   -0.164345    0.324958  
     10.785265  8.420364  8.158017     0.003400   -0.049375    0.120845  
      8.018724  8.654755 10.884279    -0.080397   -0.047703    0.031889  
      9.868486  6.773689 10.151492    -0.045788   -0.042084    0.111813  
      8.070258  8.114689  8.199454     0.000022   -0.047500    0.050032  
     10.865138 11.277772  7.964531     0.042546   -0.052675    0.146424  
      8.000200 11.501853 10.588010    -0.063748   -0.048596    0.028591  
      8.161827 11.641470  7.870793     0.040940   -0.060303    0.034599  
      9.950147 13.208556  9.681520    -0.039677   -0.051182    0.097632  
     12.552940  9.924988  9.847459     0.016704   -0.079695    0.170571  
      9.739744 10.270334 12.512996    -0.104988   -0.055159    0.043136  
     12.066127 11.593341 11.957413    -0.099526   -0.026486    0.122723  
     11.920960  8.630249 12.183681    -0.075481   -0.021259    0.192186  
     11.547474  8.223799  7.307977     0.025425   -0.058992    0.159496  
      7.148982  8.596760 11.647362    -0.129337   -0.055128   -0.004671  
     10.135355  5.706493 10.518515    -0.065834   -0.042718    0.155178  
      7.270001  7.838820  7.406873     0.018473   -0.050678    0.037794  
     11.654022 11.332352  7.117807     0.090923   -0.054647    0.208567  
      7.095871 11.686801 11.288068    -0.102840   -0.050134   -0.006144  
      7.396073 11.810420  7.016335     0.090816   -0.072314    0.000514  
     10.245047 14.306569  9.910041    -0.065579   -0.056251    0.126702  
     13.481166  9.838412  9.159704     0.049231   -0.102574    0.240003  
      9.005977 10.389221 13.401691    -0.172605   -0.063773    0.008214  
     12.633353 12.484660 12.435698    -0.174509   -0.003863    0.162185  
     12.389884  7.762074 12.792887    -0.125977    0.011021    0.302899  
 
  79 f/i=    0.455513 THz     2.862072 2PiTHz   15.194275 cm-1     1.883851 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.101922    0.184894    0.192931  
      9.433209 11.419250  9.274150    -0.082098    0.192402    0.175298  
     11.170888 10.085943 11.208534    -0.162597    0.178845    0.248473  
     10.785265  8.420364  8.158017    -0.120457    0.142234   -0.027441  
      8.018724  8.654755 10.884279     0.056040    0.039770    0.162889  
      9.868486  6.773689 10.151492     0.010446    0.048896   -0.015000  
      8.070258  8.114689  8.199454    -0.104174    0.053405    0.141789  
     10.865138 11.277772  7.964531    -0.053275    0.119384    0.024492  
      8.000200 11.501853 10.588010     0.000540    0.030758    0.090955  
      8.161827 11.641470  7.870793    -0.065073    0.056626    0.090722  
      9.950147 13.208556  9.681520    -0.043423    0.069749    0.068257  
     12.552940  9.924988  9.847459    -0.117803    0.036448    0.027729  
      9.739744 10.270334 12.512996     0.005955    0.095799    0.150858  
     12.066127 11.593341 11.957413    -0.002543    0.058788    0.029593  
     11.920960  8.630249 12.183681    -0.043578    0.047050    0.055929  
     11.547474  8.223799  7.307977    -0.199389    0.240308   -0.101660  
      7.148982  8.596760 11.647362     0.126649    0.042969    0.261245  
     10.135355  5.706493 10.518515     0.049940    0.043956   -0.080740  
      7.270001  7.838820  7.406873    -0.179509    0.054624    0.226754  
     11.654022 11.332352  7.117807    -0.081396    0.177597    0.013347  
      7.095871 11.686801 11.288068     0.012348    0.017830    0.125478  
      7.396073 11.810420  7.016335    -0.110735    0.064192    0.136979  
     10.245047 14.306569  9.910041    -0.062832    0.083873    0.079541  
     13.481166  9.838412  9.159704    -0.172397    0.024642   -0.013615  
      9.005977 10.389221 13.401691     0.054259    0.135918    0.211097  
     12.633353 12.484660 12.435698     0.050047    0.064714   -0.022363  
     12.389884  7.762074 12.792887    -0.036534    0.042465    0.037062  
 
  80 f/i=    0.553065 THz     3.475011 2PiTHz   18.448266 cm-1     2.287294 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713    -0.235559    0.041408   -0.247132  
      9.433209 11.419250  9.274150    -0.316947    0.047959   -0.097431  
     11.170888 10.085943 11.208534    -0.367744    0.016486   -0.052209  
     10.785265  8.420364  8.158017    -0.076061    0.042752   -0.077454  
      8.018724  8.654755 10.884279    -0.126676   -0.005051   -0.132408  
      9.868486  6.773689 10.151492    -0.067895    0.018621   -0.087137  
      8.070258  8.114689  8.199454    -0.041525    0.004059   -0.114430  
     10.865138 11.277772  7.964531    -0.108034    0.029329   -0.032590  
      8.000200 11.501853 10.588010    -0.112305    0.012350   -0.038470  
      8.161827 11.641470  7.870793    -0.111115   -0.024911   -0.032089  
      9.950147 13.208556  9.681520    -0.139002    0.033872   -0.071956  
     12.552940  9.924988  9.847459    -0.122693    0.020302   -0.016988  
      9.739744 10.270334 12.512996    -0.159591   -0.029648   -0.047986  
     12.066127 11.593341 11.957413    -0.159401    0.022123   -0.004098  
     11.920960  8.630249 12.183681    -0.119021    0.011538   -0.010302  
     11.547474  8.223799  7.307977    -0.093442    0.070113   -0.098339  
      7.148982  8.596760 11.647362    -0.187125   -0.018914   -0.202203  
     10.135355  5.706493 10.518515    -0.069144    0.020883   -0.109769  
      7.270001  7.838820  7.406873    -0.015815   -0.001369   -0.164269  
     11.654022 11.332352  7.117807    -0.129371    0.043148   -0.040539  
      7.095871 11.686801 11.288068    -0.135303    0.008746   -0.050645  
      7.396073 11.810420  7.016335    -0.138462   -0.067324   -0.035747  
     10.245047 14.306569  9.910041    -0.176037    0.052702   -0.130476  
     13.481166  9.838412  9.159704    -0.144629    0.028099   -0.024022  
      9.005977 10.389221 13.401691    -0.216439   -0.063239   -0.077421  
     12.633353 12.484660 12.435698    -0.210145    0.036304    0.005107  
     12.389884  7.762074 12.792887    -0.135437    0.020183   -0.003588  
 
  81 f/i=    0.842925 THz     5.296251 2PiTHz   28.116935 cm-1     3.486057 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713     0.057280    0.186796   -0.107105  
      9.433209 11.419250  9.274150     0.078323    0.208611    0.107075  
     11.170888 10.085943 11.208534     0.132902    0.076168   -0.040984  
     10.785265  8.420364  8.158017     0.073626    0.228224    0.013359  
      8.018724  8.654755 10.884279    -0.032064   -0.012766   -0.075166  
      9.868486  6.773689 10.151492     0.052700    0.047301   -0.104146  
      8.070258  8.114689  8.199454     0.077993    0.046731   -0.091134  
     10.865138 11.277772  7.964531     0.101921    0.165380    0.107286  
      8.000200 11.501853 10.588010    -0.025039    0.013639   -0.015174  
      8.161827 11.641470  7.870793     0.069134    0.074153   -0.005813  
      9.950147 13.208556  9.681520    -0.019942    0.062956    0.131433  
     12.552940  9.924988  9.847459     0.133679    0.078130    0.064904  
      9.739744 10.270334 12.512996    -0.011469   -0.015950   -0.073167  
     12.066127 11.593341 11.957413    -0.005337    0.013684    0.070098  
     11.920960  8.630249 12.183681     0.011099    0.005804   -0.018758  
     11.547474  8.223799  7.307977     0.138820    0.408495    0.030850  
      7.148982  8.596760 11.647362    -0.064674   -0.051852   -0.122464  
     10.135355  5.706493 10.518515     0.088309    0.039893   -0.183486  
      7.270001  7.838820  7.406873     0.145670    0.034266   -0.155415  
     11.654022 11.332352  7.117807     0.177930    0.258143    0.183714  
      7.095871 11.686801 11.288068    -0.055273   -0.013280   -0.044296  
      7.396073 11.810420  7.016335     0.110670    0.086343   -0.033476  
     10.245047 14.306569  9.910041    -0.054715    0.064581    0.235343  
     13.481166  9.838412  9.159704     0.209910    0.127887    0.144604  
      9.005977 10.389221 13.401691    -0.054242   -0.043249   -0.115763  
     12.633353 12.484660 12.435698    -0.055963    0.010306    0.150765  
     12.389884  7.762074 12.792887    -0.015606   -0.006468   -0.018814  
 
 Finite differences POTIM=  5.000000000000000E-004
     LOOP+:  cpu time   47.4644: real time   47.6443
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.146
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.531   0.000   5.142
--------------------------------------------------
tot         32.146  80.461  18.324 130.931
 

 total amount of memory used by VASP MPI-rank0   317037. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      20684. kBytes
   fftplans  :     163924. kBytes
   grid      :      95872. kBytes
   one-center:         38. kBytes
   wavefun   :       6519. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     8093.695
                            User time (sec):     7606.673
                          System time (sec):      487.022
                         Elapsed time (sec):     8127.586
  
                   Maximum memory used (kb):      566620.
                   Average memory used (kb):           0.
  
                          Minor page faults:       142297
                          Major page faults:            7
                 Voluntary context switches:         6768
