 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 15:30:31) gamma-only       
  
 executed on             LinuxIFC date 2021.02.26  02:23:27
 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    0.0018: real time    0.0019


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


    POTLOK:  cpu time    0.8045: real time    0.8098
    SETDIJ:  cpu time    0.4682: real time    0.4694
     EDDAV:  cpu time    4.3901: real time    4.4011
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    5.6631: real time    5.6805

 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    5.7942: real time    5.8098
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    5.7943: real time    5.8100

 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    4.4610: real time    4.4754
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.4611: real time    4.4756

 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    4.2290: real time    4.2424
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2291: real time    4.2425

 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    4.8509: real time    4.8653
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8540: real time    0.8561
    MIXING:  cpu time    0.0208: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    5.7258: real time    5.7426

 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    0.7807: real time    0.7861
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7318: real time    0.7336
  RMM-DIIS:  cpu time    3.7948: real time    3.8041
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8547: real time    0.8568
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.6690: real time    6.6888

 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    0.7278: real time    0.7328
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7328: real time    0.7346
  RMM-DIIS:  cpu time    3.7109: real time    3.7199
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8533: real time    0.8554
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.5321: real time    6.5513

 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    0.7296: real time    0.7346
    SETDIJ:  cpu time    0.4667: real time    0.4679
    EDDIAG:  cpu time    0.7344: real time    0.7362
  RMM-DIIS:  cpu time    3.7824: real time    3.7916
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.6062: real time    6.6255

 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    0.7309: real time    0.7362
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7325: real time    0.7343
  RMM-DIIS:  cpu time    3.7822: real time    3.7914
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8550
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.6061: real time    6.6259

 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    0.7322: real time    0.7373
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7320: real time    0.7338
  RMM-DIIS:  cpu time    4.1462: real time    4.1563
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8537: real time    0.8557
    MIXING:  cpu time    0.0224: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    6.9726: real time    6.9929

 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    0.7388: real time    0.7406
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7321: real time    0.7339
  RMM-DIIS:  cpu time    3.7033: real time    3.7123
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0229: real time    0.0229
    --------------------------------------------
      LOOP:  cpu time    6.5360: real time    6.5519

 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    0.7359: real time    0.7410
    SETDIJ:  cpu time    0.4683: real time    0.4695
    EDDIAG:  cpu time    0.7326: real time    0.7344
  RMM-DIIS:  cpu time    3.9533: real time    3.9630
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0231: real time    0.0231
    --------------------------------------------
      LOOP:  cpu time    6.7848: real time    6.8047

 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    0.7380: real time    0.7429
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7329: real time    0.7347
  RMM-DIIS:  cpu time    3.9644: real time    3.9741
    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    0.8551
    MIXING:  cpu time    0.0238: real time    0.0239
    --------------------------------------------
      LOOP:  cpu time    6.7994: real time    6.8191

 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    0.7408: real time    0.7461
    SETDIJ:  cpu time    0.4684: real time    0.4696
    EDDIAG:  cpu time    0.7331: real time    0.7349
  RMM-DIIS:  cpu time    3.6893: real time    3.6983
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8523: real time    0.8544
    MIXING:  cpu time    0.0248: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    6.5276: real time    6.5470

 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    0.7437: real time    0.7487
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7324: real time    0.7342
  RMM-DIIS:  cpu time    3.9676: real time    3.9773
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8533: real time    0.8554
    MIXING:  cpu time    0.0252: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    6.8092: real time    6.8290

 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    0.7488: real time    0.7514
    SETDIJ:  cpu time    0.4670: real time    0.4681
    EDDIAG:  cpu time    0.7306: real time    0.7324
  RMM-DIIS:  cpu time    3.8856: real time    3.8951
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8520: real time    0.8540
    MIXING:  cpu time    0.0294: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    6.7322: real time    6.7493

 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    0.7511: real time    0.7560
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7324: real time    0.7342
  RMM-DIIS:  cpu time    3.9079: real time    3.9175
    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    0.0296: real time    0.0297
    --------------------------------------------
      LOOP:  cpu time    6.7594: real time    6.7789

 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    0.7552: real time    0.7604
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7318: real time    0.7336
  RMM-DIIS:  cpu time    3.7676: real time    3.7768
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8526: real time    0.8547
    MIXING:  cpu time    0.0305: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    6.6237: real time    6.6432

 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    0.7557: real time    0.7610
    SETDIJ:  cpu time    0.4669: real time    0.4681
    EDDIAG:  cpu time    0.7319: real time    0.7337
  RMM-DIIS:  cpu time    3.7289: real time    3.7380
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0307: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    6.5858: real time    6.6053

 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    0.7557: real time    0.7605
    SETDIJ:  cpu time    0.4669: real time    0.4680
    EDDIAG:  cpu time    0.7303: real time    0.7321
  RMM-DIIS:  cpu time    3.7974: real time    3.8067
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8536: real time    0.8557
    MIXING:  cpu time    0.0315: real time    0.0316
    --------------------------------------------
      LOOP:  cpu time    6.6544: real time    6.6735

 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    0.7604
    SETDIJ:  cpu time    0.4670: real time    0.4682
    EDDIAG:  cpu time    0.7333: real time    0.7351
  RMM-DIIS:  cpu time    3.4693: real time    3.4778
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8481: real time    0.8501
    MIXING:  cpu time    0.0321: real time    0.0322
    --------------------------------------------
      LOOP:  cpu time    6.3237: real time    6.3427

 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    0.7539: real time    0.7585
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7332: real time    0.7350
  RMM-DIIS:  cpu time    3.5425: real time    3.5512
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8456: real time    0.8488
    MIXING:  cpu time    0.0329: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time    6.3944: real time    6.4141

 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    0.7534: real time    0.7582
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7328: real time    0.7346
  RMM-DIIS:  cpu time    3.3249: real time    3.3331
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0003: real time    0.0002
    CHARGE:  cpu time    0.8476: real time    0.8497
    MIXING:  cpu time    0.0346: real time    0.0346
    --------------------------------------------
      LOOP:  cpu time    6.1799: real time    6.1979

 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    0.7544: real time    0.7598
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7333: real time    0.7351
  RMM-DIIS:  cpu time    3.3197: real time    3.3278
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8468: real time    0.8489
    MIXING:  cpu time    0.0357: real time    0.0358
    --------------------------------------------
      LOOP:  cpu time    6.1764: real time    6.1951

 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    0.7578: real time    0.7606
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7343: real time    0.7362
  RMM-DIIS:  cpu time    2.6532: real time    2.6597
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8476: real time    0.8496
    MIXING:  cpu time    0.0380: real time    0.0381
    --------------------------------------------
      LOOP:  cpu time    5.5177: real time    5.5321

 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    0.7561: real time    0.7612
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7343: real time    0.7361
  RMM-DIIS:  cpu time    2.3432: real time    2.3489
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8500: real time    0.8520
    MIXING:  cpu time    0.0376: real time    0.0376
    --------------------------------------------
      LOOP:  cpu time    5.2077: real time    5.2237

 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    0.7582
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7335: real time    0.7352
  RMM-DIIS:  cpu time    2.1650: real time    2.1703
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8493: real time    0.8514
    MIXING:  cpu time    0.0396: real time    0.0397
    --------------------------------------------
      LOOP:  cpu time    5.0277: real time    5.0433

 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    0.7537: real time    0.7589
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7335: real time    0.7353
  RMM-DIIS:  cpu time    2.1413: real time    2.1465
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8504: real time    0.8524
    MIXING:  cpu time    0.0416: real time    0.0417
    --------------------------------------------
      LOOP:  cpu time    5.0065: real time    5.0221

 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    0.7573: real time    0.7623
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7336: real time    0.7354
  RMM-DIIS:  cpu time    2.0394: real time    2.0443
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8494: real time    0.8515
    MIXING:  cpu time    0.0440: real time    0.0441
    --------------------------------------------
      LOOP:  cpu time    4.9101: real time    4.9252

 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    0.7612: real time    0.7664
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7324: real time    0.7342
  RMM-DIIS:  cpu time    1.9237: real time    1.9283
    ORTHCH:  cpu time    0.0192: real time    0.0192
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8491: real time    0.8512
    MIXING:  cpu time    0.0464: real time    0.0465
    --------------------------------------------
      LOOP:  cpu time    4.8003: real time    4.8154

 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    0.7646: real time    0.7693
    SETDIJ:  cpu time    0.4667: real time    0.4678
    EDDIAG:  cpu time    0.7345: real time    0.7363
  RMM-DIIS:  cpu time    1.8577: real time    1.8622
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    3.8424: real time    3.8548

 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    0.8492: real time    0.8513
    FORLOC:  cpu time    0.1455: real time    0.1459
    FORNL :  cpu time    3.5719: real time    3.5807
    STRESS:  cpu time   11.1999: real time   11.2273
    FORCOR:  cpu time    0.9009: real time    0.9031
    FORHAR:  cpu time    0.3180: real time    0.3187
    MIXING:  cpu time    0.0488: real time    0.0489
    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    1.2356: real time    1.2402


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


 Finite differences:
   Step               POTIM =   5.000000000000000E-004
   Degrees of freedom DOF   =           15
    WAVPRE:  cpu time    0.3359: real time    0.3418
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2749: real time    0.2756
     LOOP+:  cpu time  204.8437: real time  205.4461


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


    POTLOK:  cpu time    0.7671: real time    0.7729
    SETDIJ:  cpu time    0.4673: real time    0.4684
     EDDAV:  cpu time    4.3748: real time    4.3855
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8468: real time    0.8489
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.4774: real time    6.4972

 eigenvalue-minimisations  :   252
 total energy-change (2. order) : 0.2215222E-04  (-0.2057829E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706859 magnetization 

 Broyden mixing:
  rms(total) = 0.98245E-03    rms(broyden)= 0.98218E-03
  rms(prec ) = 0.10196E-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   =    -33038.09817885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39264325
  PAW double counting   =     16386.24972790   -16389.65455519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44097118
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547264 eV

  energy without entropy =     -215.53547264  energy(sigma->0) =     -215.53547264


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




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


    POTLOK:  cpu time    0.7717: real time    0.7771
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7410: real time    0.7429
  RMM-DIIS:  cpu time    3.5984: real time    3.6071
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0206: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4701: real time    6.4894

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1964500E-04  (-0.2093229E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708988 magnetization 

 Broyden mixing:
  rms(total) = 0.53500E-03    rms(broyden)= 0.53464E-03
  rms(prec ) = 0.55219E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1365
  1.1365

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.08588032
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39266295
  PAW double counting   =     16386.32631388   -16389.73214061
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45230963
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549229 eV

  energy without entropy =     -215.53549229  energy(sigma->0) =     -215.53549229


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




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


    POTLOK:  cpu time    0.7679: real time    0.7731
    SETDIJ:  cpu time    0.4673: real time    0.4685
    EDDIAG:  cpu time    0.7406: real time    0.7425
  RMM-DIIS:  cpu time    3.5422: real time    3.5508
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8534: real time    0.8555
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4112: real time    6.4302

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.5596594E-06  (-0.6337500E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707411 magnetization 

 Broyden mixing:
  rms(total) = 0.34638E-03    rms(broyden)= 0.34585E-03
  rms(prec ) = 0.35722E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1512
  0.9962  1.3061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.09326468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39277688
  PAW double counting   =     16386.40807504   -16389.81322496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44571545
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549173 eV

  energy without entropy =     -215.53549173  energy(sigma->0) =     -215.53549173


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




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


    POTLOK:  cpu time    0.7693: real time    0.7741
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    2.9163: real time    2.9234
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8532: real time    0.8553
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    5.7872: real time    5.8043

 eigenvalue-minimisations  :   148
 total energy-change (2. order) : 0.1249100E-06  (-0.6610345E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708715 magnetization 

 Broyden mixing:
  rms(total) = 0.18380E-03    rms(broyden)= 0.18281E-03
  rms(prec ) = 0.19151E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2984
  1.8153  1.4654  0.6145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.08506996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39280901
  PAW double counting   =     16386.43368102   -16389.83945820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45331490
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549160 eV

  energy without entropy =     -215.53549160  energy(sigma->0) =     -215.53549160


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




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


    POTLOK:  cpu time    0.7686: real time    0.7736
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    2.3623: real time    2.3680
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0003: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time    4.3586: real time    4.3734

 eigenvalue-minimisations  :   124
 total energy-change (2. order) :-0.8549250E-09  (-0.1189142E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708715 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61747592
  -Hartree energ DENC   =    -33038.08791899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39282805
  PAW double counting   =     16386.47009142   -16389.87551435
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45083916
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549160 eV

  energy without entropy =     -215.53549160  energy(sigma->0) =     -215.53549160


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




 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 -85.2721       3 -85.2753       4 -62.1600       5 -62.1581
       6 -62.2172       7 -62.2193       8 -62.1563       9 -62.1530      10 -62.2120
      11 -62.2147      12 -62.1563      13 -62.1585      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 -82.9716      25 -82.9684
      26 -82.9278      27 -82.9337
 
 
 
 E-fermi :  -5.9459     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     -48.4711      2.00000
      4     -48.3146      2.00000
      5     -48.3116      2.00000
      6     -48.2557      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     -28.7435      2.00000
     17     -28.7396      2.00000
     18     -28.7358      2.00000
     19     -28.7297      2.00000
     20     -28.7283      2.00000
     21     -28.7252      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     -14.2639      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      -7.4814      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      -6.1166      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      -2.2093      0.00000
     88      -2.2067      0.00000
     89      -2.0755      0.00000
     90      -1.9616      0.00000
     91      -1.9569      0.00000
     92      -1.8698      0.00000
     93      -1.8550      0.00000
     94      -1.7881      0.00000
     95      -1.7317      0.00000
     96      -1.7191      0.00000
     97      -1.6414      0.00000
     98      -1.5695      0.00000
     99      -1.2165      0.00000
    100      -1.0679      0.00000
    101      -0.8924      0.00000
    102      -0.4675      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   2.619   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   7.045
  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    0.8496: real time    0.8517
    FORLOC:  cpu time    0.1444: real time    0.1447
    FORNL :  cpu time    3.5714: real time    3.5801
    STRESS:  cpu time   11.2059: real time   11.2332
    FORCOR:  cpu time    0.9036: real time    0.9058
    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    7864.52432  7906.06119  6710.02076    48.01511   -19.47270   404.82337
  Hartree 11250.69427 11643.34089 10144.03931    73.18925   -57.66692   725.41503
  E(xc)    -741.38403  -743.56647  -741.59432    -0.17265     0.22509    -2.04133
  Local  -21224.62501-21724.03522-18969.65117  -126.35677    83.86480 -1191.12089
  n-local  -353.30445  -347.00143  -352.76759     0.53233    -0.60436     6.07207
  augment   305.53771   311.35187   306.13172     0.45411    -0.61090     5.34800
  Kinetic  2880.92666  2936.26567  2886.20593     4.34909    -5.73149    51.54961
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79185    -0.74481    -0.77667     0.01047     0.00353     0.04586
  in kB      -0.14735    -0.13860    -0.14453     0.00195     0.00066     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   -.498E-03 0.415E-03 0.373E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.103E+01   -.501E-03 -.386E-03 0.137E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.168E+01 -.557E-01 -.177E+01   -.305E-02 -.385E-04 -.260E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.387E-03 -.675E-05 0.387E-04
   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 0.571E-04 -.131E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   -.228E-03 0.175E-03 -.124E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.833E-04 0.814E-04 0.116E-03
   -.786E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.387E-03 0.181E-04 0.225E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.116E-03 -.782E-04 -.110E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.657E-04 -.574E-04 0.124E-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   -.240E-03 -.161E-03 -.991E-04
   -.250E+03 0.695E+01 0.566E+01   0.235E+03 -.562E+01 0.480E+01   0.143E+02 -.133E+01 -.105E+02   -.396E-03 -.280E-04 -.227E-03
   0.159E+02 -.268E+02 -.251E+03   -.475E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.171E-03 -.432E-04 -.296E-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   -.475E-03 0.436E-04 -.371E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.470E-03 -.576E-04 -.433E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.378E-03 -.657E-04 -.142E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.112E-03 0.853E-04 -.632E-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 0.326E-04 -.123E-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   0.531E-04 0.704E-04 0.592E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.378E-03 0.573E-04 -.164E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.124E-03 -.897E-04 -.467E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.352E-04 -.586E-04 0.617E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.276E-03 -.509E-04 -.130E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.192E-03 -.372E-04 -.352E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.116E-03 -.311E-04 -.228E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.352E-03 0.117E-03 0.177E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.330E-03 -.173E-03 0.428E-04
 -----------------------------------------------------------------------------------------------
   0.231E+00 -.142E+01 0.288E+00   0.568E-13 0.853E-12 -.455E-12   -.222E+00 0.142E+01 -.286E+00   -.837E-02 -.209E-03 -.194E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001224     -0.001722     -0.011381
      9.43321     11.41925      9.27415         0.002555     -0.005132     -0.009504
     11.17139     10.08594     11.20853        -0.014245     -0.001107     -0.005894
     10.78527      8.42036      8.15802        -0.003173     -0.004673      0.000335
      8.01872      8.65475     10.88428        -0.001090     -0.004958     -0.003184
      9.86849      6.77369     10.15149        -0.004263      0.001817      0.001523
      8.07026      8.11469      8.19945         0.000274     -0.001354      0.003804
     10.86514     11.27777      7.96453         0.000876      0.003900      0.002958
      8.00020     11.50185     10.58801         0.002198      0.003201     -0.000591
      8.16183     11.64147      7.87079         0.002952     -0.002512      0.005042
      9.95015     13.20856      9.68152        -0.006358     -0.000149     -0.004350
     12.55294      9.92499      9.84746         0.002521     -0.000108      0.005484
      9.73974     10.27033     12.51300         0.009518      0.002630      0.005743
     12.06613     11.59334     11.95741         0.002973     -0.001056      0.000878
     11.92096      8.63025     12.18368         0.004691      0.000413      0.004082
     11.54747      8.22380      7.30798         0.000814     -0.001565     -0.000580
      7.14898      8.59676     11.64736        -0.001296     -0.006898      0.002674
     10.13536      5.70649     10.51851        -0.000383     -0.003280     -0.006066
      7.27000      7.83882      7.40687        -0.006445      0.002261     -0.004480
     11.65402     11.33235      7.11781         0.001562      0.003814      0.000344
      7.09587     11.68680     11.28807         0.000739      0.002302      0.003280
      7.39607     11.81042      7.01634         0.001518      0.004937      0.000586
     10.24505     14.30657      9.91004        -0.002618      0.002846     -0.002819
     13.48117      9.83841      9.15970         0.004023     -0.002639      0.001103
      9.00598     10.38922     13.40169        -0.000420      0.003653      0.003368
     12.63335     12.48466     12.43570        -0.001051      0.003644      0.000850
     12.38988      7.76207     12.79289         0.005354      0.001732      0.006795
 -----------------------------------------------------------------------------------
    total drift:                                0.000858      0.000076      0.000366


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549160 eV

  energy  without entropy=     -215.53549160  energy(sigma->0) =     -215.53549160
 
 d Force =-0.3137938E-05[-0.712E-05, 0.847E-06]  d Energy =-0.3289941E-05 0.152E-06
 d Force = 0.2344600E+00[ 0.234E+00, 0.234E+00]  d Ewald  = 0.2344600E+00 0.260E-08


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


    POTLOK:  cpu time    1.2363: real time    1.2394


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


 Finite differences progress:
  Degree of freedom:   1/ 15
  Displacement:        1/  2
  Total:               1/ 30
    WAVPRE:  cpu time    0.3381: real time    0.3406
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2751: real time    0.2758
     LOOP+:  cpu time   48.8723: real time   49.0153


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


    POTLOK:  cpu time    0.7658: real time    0.7715
    SETDIJ:  cpu time    0.4670: real time    0.4685
     EDDAV:  cpu time    4.1580: real time    4.1698
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8519
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    6.2604: real time    6.2820

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.5987823E-04  (-0.7643993E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710527 magnetization 

 Broyden mixing:
  rms(total) = 0.19502E-02    rms(broyden)= 0.19500E-02
  rms(prec ) = 0.20284E-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   =    -33038.56647885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39179180
  PAW double counting   =     16386.48056221   -16389.88599730
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44010814
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53543172 eV

  energy without entropy =     -215.53543172  energy(sigma->0) =     -215.53543172


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




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


    POTLOK:  cpu time    0.7655: real time    0.7679
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7337: real time    0.7359
  RMM-DIIS:  cpu time    3.7273: real time    3.7380
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8494: real time    0.8515
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.5835: real time    6.6021

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.6125283E-04  (-0.6587788E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704771 magnetization 

 Broyden mixing:
  rms(total) = 0.10927E-02    rms(broyden)= 0.10925E-02
  rms(prec ) = 0.11367E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0348
  1.0348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.59702706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39181794
  PAW double counting   =     16386.34268990   -16389.74579132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41198100
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549298 eV

  energy without entropy =     -215.53549298  energy(sigma->0) =     -215.53549298


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




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


    POTLOK:  cpu time    0.7637: real time    0.7692
    SETDIJ:  cpu time    0.4673: real time    0.4688
    EDDIAG:  cpu time    0.7344: real time    0.7362
  RMM-DIIS:  cpu time    3.7031: real time    3.7133
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8490: real time    0.8514
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    6.5582: real time    6.5799

 eigenvalue-minimisations  :   199
 total energy-change (2. order) : 0.3026686E-05  (-0.2230528E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709223 magnetization 

 Broyden mixing:
  rms(total) = 0.81306E-03    rms(broyden)= 0.81283E-03
  rms(prec ) = 0.84041E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9945
  1.2012  0.7879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.57507224
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39157709
  PAW double counting   =     16386.17567892   -16389.58064609
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43182618
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548995 eV

  energy without entropy =     -215.53548995  energy(sigma->0) =     -215.53548995


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




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


    POTLOK:  cpu time    0.7592: real time    0.7645
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7368: real time    0.7390
  RMM-DIIS:  cpu time    3.4572: real time    3.4665
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8485: real time    0.8510
    MIXING:  cpu time    0.0221: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    6.3100: real time    6.3305

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.1566150E-06  (-0.2409842E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706538 magnetization 

 Broyden mixing:
  rms(total) = 0.43076E-03    rms(broyden)= 0.43033E-03
  rms(prec ) = 0.44670E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2309
  1.5588  1.5588  0.5752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.59057044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39148797
  PAW double counting   =     16386.13095483   -16389.53464779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41751292
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548979 eV

  energy without entropy =     -215.53548979  energy(sigma->0) =     -215.53548979


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




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


    POTLOK:  cpu time    0.7598: real time    0.7647
    SETDIJ:  cpu time    0.4668: real time    0.4683
    EDDIAG:  cpu time    0.7363: real time    0.7382
  RMM-DIIS:  cpu time    2.8804: real time    2.8887
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0005: real time    0.0018
    CHARGE:  cpu time    0.8476: real time    0.8500
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.7322: real time    5.7525

 eigenvalue-minimisations  :   151
 total energy-change (2. order) : 0.2048546E-06  (-0.5259000E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707860 magnetization 

 Broyden mixing:
  rms(total) = 0.20154E-03    rms(broyden)= 0.20063E-03
  rms(prec ) = 0.21129E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2490
  2.2532  1.3459  0.8689  0.5282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.58652104
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39144394
  PAW double counting   =     16386.04968747   -16389.45390091
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42099760
  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      3(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7582: real time    0.7637
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7353: real time    0.7374
  RMM-DIIS:  cpu time    2.5476: real time    2.5547
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.5278: real time    4.5436

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.3900641E-07  (-0.1395680E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707860 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08641304
  -Hartree energ DENC   =    -33038.58813044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39148721
  PAW double counting   =     16386.02008732   -16389.42433893
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41939327
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548955 eV

  energy without entropy =     -215.53548955  energy(sigma->0) =     -215.53548955


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




 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 -62.1526      10 -62.2114
      11 -62.2142      12 -62.1581      13 -62.1568      14 -62.2099      15 -62.2181
      16 -82.9718      17 -82.9706      18 -82.9352      19 -82.9363      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 :  -5.9310     XC(G=0):  -0.5953     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4887      2.00000
      2     -48.4734      2.00000
      3     -48.4708      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2550      2.00000
      7     -48.1893      2.00000
      8     -48.0600      2.00000
      9     -48.0506      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     -14.8547      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     -11.7100      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      -7.2070      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      -3.3997      0.00000
     83      -2.8164      0.00000
     84      -2.8108      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      -1.8716      0.00000
     93      -1.8593      0.00000
     94      -1.7960      0.00000
     95      -1.7357      0.00000
     96      -1.7283      0.00000
     97      -1.6545      0.00000
     98      -1.6491      0.00000
     99      -1.4952      0.00000
    100      -1.2243      0.00000
    101      -1.1807      0.00000
    102      -1.0399      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   3.498  -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  -5.224   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    0.8513: real time    0.8534
    FORLOC:  cpu time    0.1449: real time    0.1452
    FORNL :  cpu time    3.5756: real time    3.5844
    STRESS:  cpu time   11.2111: real time   11.2384
    FORCOR:  cpu time    0.9031: real time    0.9053
    FORHAR:  cpu time    0.3172: real time    0.3180
    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    7864.50170  7906.12227  6710.45124    47.96643   -19.45684   404.78323
  Hartree 11250.54000 11643.59030 10144.47632    73.15801   -57.65954   725.29762
  E(xc)    -741.38202  -743.56543  -741.59283    -0.17269     0.22511    -2.04101
  Local  -21224.43230-21724.35647-18970.51220  -126.28026    83.84261 -1190.97177
  n-local  -353.30527  -347.00919  -352.76609     0.53119    -0.60392     6.07100
  augment   305.53768   311.35678   306.13289     0.45479    -0.61117     5.35000
  Kinetic  2880.90868  2936.26537  2886.19998     4.35136    -5.73180    51.55565
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79283    -0.75769    -0.77200     0.00883     0.00446     0.04472
  in kB      -0.14753    -0.14099    -0.14366     0.00164     0.00083     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   0.870E+00 0.216E+01 0.686E+00   0.908E-03 -.880E-03 0.569E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.955E-03 0.103E-02 0.397E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.165E+01 -.561E-01 -.178E+01   0.394E-02 0.419E-04 0.129E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.844E-03 -.718E-04 -.323E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.354E-03 -.572E-04 0.511E-03
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.403E-03 -.625E-03 0.329E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.441E-03 -.291E-03 -.462E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.804E-03 0.194E-04 -.256E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.326E-03 0.152E-03 0.426E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.349E-03 0.231E-03 -.452E-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   0.407E-03 0.539E-03 0.225E-03
   -.250E+03 0.693E+01 0.550E+01   0.235E+03 -.560E+01 0.496E+01   0.143E+02 -.133E+01 -.105E+02   0.333E-03 0.413E-04 0.322E-03
   0.160E+02 -.268E+02 -.251E+03   -.482E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.583E-03 -.155E-04 -.473E-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   0.283E-03 -.253E-03 -.670E-04
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.303E-03 0.277E-03 -.964E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.644E-03 0.432E-04 0.538E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.169E-03 -.903E-04 0.180E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.354E-03 -.190E-03 0.221E-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   -.215E-03 -.183E-03 -.210E-03
   -.363E+03 -.198E+03 0.547E+03   0.405E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.623E-03 -.517E-04 0.108E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.174E-03 0.122E-03 0.144E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.177E-03 0.164E-03 -.231E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.372E-03 0.156E-03 0.188E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.268E+03   -.488E+02 0.453E+01 0.361E+02   0.256E-03 0.446E-04 0.363E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.258E-03 0.224E-04 0.229E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.322E-03 -.224E-03 -.681E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.383E-03 0.189E-03 -.550E-04
 -----------------------------------------------------------------------------------------------
   0.158E+00 -.142E+01 0.291E+00   0.171E-12 -.568E-13 -.568E-13   -.169E+00 0.142E+01 -.295E+00   0.108E-01 0.140E-03 0.333E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002369     -0.002289     -0.011705
      9.43321     11.41925      9.27415         0.001568     -0.004605     -0.009869
     11.17039     10.08594     11.20853         0.017561     -0.001049     -0.005434
     10.78527      8.42036      8.15802        -0.003655     -0.004625      0.000858
      8.01872      8.65475     10.88428        -0.001011     -0.005060     -0.003171
      9.86849      6.77369     10.15149        -0.004347      0.002447      0.001391
      8.07026      8.11469      8.19945         0.000217     -0.001644      0.003173
     10.86514     11.27777      7.96453         0.000343      0.003961      0.003422
      8.00020     11.50185     10.58801         0.002224      0.003310     -0.000596
      8.16183     11.64147      7.87079         0.002896     -0.002325      0.004369
      9.95015     13.20856      9.68152        -0.006498     -0.000802     -0.004403
     12.55294      9.92499      9.84746        -0.003754     -0.000207      0.004578
      9.73974     10.27033     12.51300         0.003157      0.002659      0.006683
     12.06613     11.59334     11.95741        -0.003827     -0.003391     -0.000870
     11.92096      8.63025     12.18368        -0.001592      0.002415      0.002300
     11.54747      8.22380      7.30798         0.001160     -0.001683     -0.001001
      7.14898      8.59676     11.64736        -0.001147     -0.006825      0.002720
     10.13536      5.70649     10.51851        -0.000266     -0.003735     -0.005925
      7.27000      7.83882      7.40687        -0.006693      0.002295     -0.004542
     11.65402     11.33235      7.11781         0.001907      0.003853     -0.000037
      7.09587     11.68680     11.28807         0.000908      0.002232      0.003319
      7.39607     11.81042      7.01634         0.001285      0.004907      0.000517
     10.24505     14.30657      9.91004        -0.002473      0.003294     -0.002733
     13.48117      9.83841      9.15970         0.001818     -0.002159      0.005119
      9.00598     10.38922     13.40169        -0.001808      0.004163      0.006906
     12.63335     12.48466     12.43570        -0.001239      0.000839     -0.000425
     12.38988      7.76207     12.79289         0.005633      0.004024      0.005357
 -----------------------------------------------------------------------------------
    total drift:                               -0.000336      0.000043     -0.000247


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548955 eV

  energy  without entropy=     -215.53548955  energy(sigma->0) =     -215.53548955
 
 d Force =-0.1657977E-05[-0.176E-04, 0.142E-04]  d Energy =-0.2053413E-05 0.395E-06
 d Force =-0.4689371E+00[-0.469E+00,-0.469E+00]  d Ewald  =-0.4689371E+00-0.210E-07


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


    POTLOK:  cpu time    1.2305: real time    1.2350


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


 Finite differences progress:
  Degree of freedom:   1/ 15
  Displacement:        2/  2
  Total:               2/ 30
    WAVPRE:  cpu time    0.3383: real time    0.3410
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2749: real time    0.2756
     LOOP+:  cpu time   55.3494: real time   55.5194


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


    POTLOK:  cpu time    0.7613: real time    0.7665
    SETDIJ:  cpu time    0.4684: real time    0.4695
     EDDAV:  cpu time    4.0610: real time    4.0713
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8510: real time    0.8530
    MIXING:  cpu time    0.0203: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    6.1620: real time    6.1808

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.2826987E-04  (-0.3862467E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705986 magnetization 

 Broyden mixing:
  rms(total) = 0.15096E-02    rms(broyden)= 0.15094E-02
  rms(prec ) = 0.15648E-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   =    -33038.33002217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39201316
  PAW double counting   =     16386.01970877   -16389.42385107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42379609
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546132 eV

  energy without entropy =     -215.53546132  energy(sigma->0) =     -215.53546132


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




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


    POTLOK:  cpu time    0.7682: real time    0.7735
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.5854: real time    3.5941
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8518: real time    0.8538
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4533: real time    6.4724

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.3012994E-04  (-0.3260330E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709482 magnetization 

 Broyden mixing:
  rms(total) = 0.79361E-03    rms(broyden)= 0.79336E-03
  rms(prec ) = 0.81920E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1474
  1.1474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.31247931
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39195385
  PAW double counting   =     16386.08225406   -16389.48770918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43999695
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549145 eV

  energy without entropy =     -215.53549145  energy(sigma->0) =     -215.53549145


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




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


    POTLOK:  cpu time    0.7688: real time    0.7737
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7383: real time    0.7401
  RMM-DIIS:  cpu time    3.5984: real time    3.6071
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8516: real time    0.8536
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.4645: real time    6.4833

 eigenvalue-minimisations  :   196
 total energy-change (2. order) : 0.1193581E-05  (-0.9862951E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706496 magnetization 

 Broyden mixing:
  rms(total) = 0.52380E-03    rms(broyden)= 0.52345E-03
  rms(prec ) = 0.54677E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0688
  0.8250  1.3127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.32752668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214020
  PAW double counting   =     16386.18450430   -16389.58875761
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42633656
  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      4(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7697: real time    0.7749
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    3.0029: real time    3.0102
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8518: real time    0.8539
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.8716: real time    5.8893

 eigenvalue-minimisations  :   165
 total energy-change (2. order) : 0.2107699E-06  (-0.1234926E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708731 magnetization 

 Broyden mixing:
  rms(total) = 0.29196E-03    rms(broyden)= 0.29132E-03
  rms(prec ) = 0.30671E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1998
  1.5289  1.5289  0.5416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.31576726
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39218976
  PAW double counting   =     16386.20154684   -16389.60677419
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43717128
  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      4(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7689: real time    0.7728
    SETDIJ:  cpu time    0.4682: real time    0.4693
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    2.6535: real time    2.6600
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0003: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    4.6490: real time    4.6633

 eigenvalue-minimisations  :   137
 total energy-change (2. order) : 0.1792068E-07  (-0.2588989E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708731 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83210057
  -Hartree energ DENC   =    -33038.31912986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39221199
  PAW double counting   =     16386.23964916   -16389.64451533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43419207
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549003 eV

  energy without entropy =     -215.53549003  energy(sigma->0) =     -215.53549003


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




 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 -62.1575      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 :  -6.0207     XC(G=0):  -0.5952     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4889      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     -11.5891      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      -7.9704      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      -1.6570      0.00000
     98      -1.6543      0.00000
     99      -1.5693      0.00000
    100      -1.4557      0.00000
    101      -1.3130      0.00000
    102      -1.1881      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    0.8467: real time    0.8488
    FORLOC:  cpu time    0.1450: real time    0.1454
    FORNL :  cpu time    3.5728: real time    3.5815
    STRESS:  cpu time   11.2148: real time   11.2421
    FORCOR:  cpu time    0.9025: real time    0.9047
    FORHAR:  cpu time    0.3197: real time    0.3205
    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    7864.51762  7906.09863  6710.20464    48.19473   -19.24822   404.79555
  Hartree 11250.61164 11643.46942 10144.23444    73.32880   -57.49858   725.35334
  E(xc)    -741.38305  -743.56601  -741.59366    -0.17260     0.22517    -2.04117
  Local  -21224.52682-21724.20612-18970.02917  -126.66625    83.48444 -1191.03583
  n-local  -353.30446  -347.00495  -352.76749     0.53641    -0.59925     6.07124
  augment   305.53736   311.35403   306.13263     0.45227    -0.61326     5.34902
  Kinetic  2880.91664  2936.26508  2886.20430     4.34367    -5.73846    51.55259
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79239    -0.75122    -0.77562     0.01702     0.01184     0.04475
  in kB      -0.14745    -0.13979    -0.14433     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   0.358E-03 -.955E-03 0.972E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   -.331E-03 -.317E-03 0.183E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.739E-01 -.178E+01   -.105E-02 -.225E-02 0.633E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.407E-04 -.204E-03 0.420E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.917E-04 -.115E-03 0.158E-03
   0.100E+02 0.261E+03 -.122E+02   -.137E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.398E-04 0.684E-04 0.127E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.426E-04 -.152E-03 -.923E-05
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.357E-03 -.127E-03 -.583E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.560E-03 -.107E-03 0.518E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.569E-03 0.118E-03 -.607E-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   -.532E-04 0.722E-03 -.106E-04
   -.250E+03 0.700E+01 0.557E+01   0.235E+03 -.566E+01 0.489E+01   0.143E+02 -.134E+01 -.105E+02   -.569E-03 -.577E-03 0.132E-03
   0.160E+02 -.268E+02 -.251E+03   -.480E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.164E-03 -.659E-03 -.458E-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   -.519E-03 -.513E-03 -.924E-04
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.780E-03 0.103E-03 -.447E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.193E-03 -.168E-03 0.261E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.224E-03 -.498E-04 0.852E-05
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.320E-04 0.225E-03 0.105E-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   -.504E-05 -.716E-04 0.124E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.299E-04 -.826E-04 -.357E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.149E-03 -.167E-03 0.172E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.196E-03 0.133E-04 -.203E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.294E-03 0.342E-03 -.235E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.229E-03 -.408E-03 -.135E-03
   0.260E+03 -.759E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.314E-04 -.433E-03 -.195E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.142E-03 0.322E-04 0.928E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.413E-03 -.697E-04 -.194E-03
 -----------------------------------------------------------------------------------------------
   0.199E+00 -.138E+01 0.290E+00   0.227E-12 0.568E-13 -.398E-12   -.194E+00 0.139E+01 -.290E+00   -.492E-02 -.581E-02 -.344E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001712     -0.001526     -0.011482
      9.43321     11.41925      9.27415         0.002016     -0.004445     -0.009770
     11.17089     10.08644     11.20853         0.001544     -0.017466     -0.005493
     10.78527      8.42036      8.15802        -0.003512     -0.004606      0.000683
      8.01872      8.65475     10.88428        -0.001014     -0.004977     -0.003238
      9.86849      6.77369     10.15149        -0.004213      0.002230      0.001546
      8.07026      8.11469      8.19945         0.000388     -0.001352      0.003607
     10.86514     11.27777      7.96453         0.000664      0.003971      0.003109
      8.00020     11.50185     10.58801         0.002086      0.003307     -0.000506
      8.16183     11.64147      7.87079         0.002769     -0.002305      0.004524
      9.95015     13.20856      9.68152        -0.006496     -0.000363     -0.004453
     12.55294      9.92499      9.84746        -0.000718      0.003291      0.005067
      9.73974     10.27033     12.51300         0.006360      0.006091      0.006272
     12.06613     11.59334     11.95741         0.000503      0.001524      0.000794
     11.92096      8.63025     12.18368         0.000554      0.005306      0.001949
     11.54747      8.22380      7.30798         0.001080     -0.001643     -0.000865
      7.14898      8.59676     11.64736        -0.001271     -0.006874      0.002735
     10.13536      5.70649     10.51851        -0.000344     -0.003708     -0.006000
      7.27000      7.83882      7.40687        -0.006521      0.002256     -0.004445
     11.65402     11.33235      7.11781         0.001703      0.003810      0.000226
      7.09587     11.68680     11.28807         0.000911      0.002239      0.003213
      7.39607     11.81042      7.01634         0.001385      0.004880      0.000549
     10.24505     14.30657      9.91004        -0.002526      0.002872     -0.002740
     13.48117      9.83841      9.15970         0.002837     -0.003518      0.003276
      9.00598     10.38922     13.40169        -0.001299      0.002786      0.005302
     12.63335     12.48466     12.43570         0.000428      0.003931      0.001523
     12.38988      7.76207     12.79289         0.004399      0.004288      0.004618
 -----------------------------------------------------------------------------------
    total drift:                                0.000446      0.000260      0.000151


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549003 eV

  energy  without entropy=     -215.53549003  energy(sigma->0) =     -215.53549003
 
 d Force = 0.1474419E-06[-0.796E-05, 0.826E-05]  d Energy = 0.4768081E-06-0.329E-06
 d Force = 0.2543125E+00[ 0.254E+00, 0.254E+00]  d Ewald  = 0.2543125E+00-0.961E-08


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


    POTLOK:  cpu time    1.3069: real time    1.3101


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


 Finite differences progress:
  Degree of freedom:   2/ 15
  Displacement:        1/  2
  Total:               3/ 30
    WAVPRE:  cpu time    0.3778: real time    0.3808
    FEWALD:  cpu time    0.0028: real time    0.0028
    ORTHCH:  cpu time    0.2762: real time    0.2768
     LOOP+:  cpu time   49.0920: real time   49.2362


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


    POTLOK:  cpu time    0.8332: real time    0.8371
    SETDIJ:  cpu time    0.4675: real time    0.4686
     EDDAV:  cpu time    4.1550: real time    4.1651
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8485: real time    0.8505
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.3242: real time    6.3415

 eigenvalue-minimisations  :   234
 total energy-change (2. order) : 0.3523515E-04  (-0.7484923E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707515 magnetization 

 Broyden mixing:
  rms(total) = 0.21926E-02    rms(broyden)= 0.21924E-02
  rms(prec ) = 0.22691E-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   =    -33038.35930174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39216272
  PAW double counting   =     16386.25863445   -16389.66336747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43371802
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545481 eV

  energy without entropy =     -215.53545481  energy(sigma->0) =     -215.53545481


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




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


    POTLOK:  cpu time    0.7724: real time    0.7775
    SETDIJ:  cpu time    0.4672: real time    0.4683
    EDDIAG:  cpu time    0.7326: real time    0.7344
  RMM-DIIS:  cpu time    3.6328: real time    3.6416
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8507
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4936: real time    6.5127

 eigenvalue-minimisations  :   198
 total energy-change (2. order) :-0.3966927E-04  (-0.4462451E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707966 magnetization 

 Broyden mixing:
  rms(total) = 0.11050E-02    rms(broyden)= 0.11048E-02
  rms(prec ) = 0.11328E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2136
  1.2136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35762692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39209776
  PAW double counting   =     16386.25403461   -16389.65889877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43523643
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549448 eV

  energy without entropy =     -215.53549448  energy(sigma->0) =     -215.53549448


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




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


    POTLOK:  cpu time    0.7669: real time    0.7721
    SETDIJ:  cpu time    0.4670: real time    0.4682
    EDDIAG:  cpu time    0.7328: real time    0.7346
  RMM-DIIS:  cpu time    3.5152: real time    3.5237
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8497: real time    0.8518
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3718: real time    6.3907

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.3157755E-05  (-0.1323282E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707688 magnetization 

 Broyden mixing:
  rms(total) = 0.55292E-03    rms(broyden)= 0.55258E-03
  rms(prec ) = 0.57322E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2780
  1.2780  1.2780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35964210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39214368
  PAW double counting   =     16386.25225478   -16389.65701863
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43336431
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549132 eV

  energy without entropy =     -215.53549132  energy(sigma->0) =     -215.53549132


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




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


    POTLOK:  cpu time    0.7655: real time    0.7707
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7335: real time    0.7353
  RMM-DIIS:  cpu time    3.1982: real time    3.2060
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8510
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.0539: real time    6.0720

 eigenvalue-minimisations  :   172
 total energy-change (2. order) : 0.1443441E-06  (-0.1982839E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707868 magnetization 

 Broyden mixing:
  rms(total) = 0.39115E-03    rms(broyden)= 0.39067E-03
  rms(prec ) = 0.41951E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2068
  1.5316  1.5316  0.5572

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35859831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39212454
  PAW double counting   =     16386.24632618   -16389.65117480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43430404
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549118 eV

  energy without entropy =     -215.53549118  energy(sigma->0) =     -215.53549118


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




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


    POTLOK:  cpu time    0.7639: real time    0.7695
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7330: real time    0.7348
  RMM-DIIS:  cpu time    2.9671: real time    2.9743
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8483: real time    0.8504
    MIXING:  cpu time    0.0222: real time    0.0222
    --------------------------------------------
      LOOP:  cpu time    5.8208: real time    5.8387

 eigenvalue-minimisations  :   156
 total energy-change (2. order) : 0.1842891E-06  (-0.5405149E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707910 magnetization 

 Broyden mixing:
  rms(total) = 0.17496E-03    rms(broyden)= 0.17391E-03
  rms(prec ) = 0.18034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3172
  1.8866  1.8866  0.9985  0.4974

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.35875294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39212412
  PAW double counting   =     16386.24487849   -16389.64971799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43415792
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549099 eV

  energy without entropy =     -215.53549099  energy(sigma->0) =     -215.53549099


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




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


    POTLOK:  cpu time    0.7633: real time    0.7696
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7325: real time    0.7343
  RMM-DIIS:  cpu time    2.3245: real time    2.3302
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3070: real time    4.3219

 eigenvalue-minimisations  :   119
 total energy-change (2. order) : 0.3862806E-07  (-0.6739652E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707910 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.87174975
  -Hartree energ DENC   =    -33038.36006636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39213930
  PAW double counting   =     16386.24563168   -16389.65037920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43295164
  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


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




 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 -62.1579
       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 -82.9304      27 -82.9329
 
 
 
 E-fermi :  -6.0213     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      -6.1452      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      -1.5711      0.00000
    100      -1.4639      0.00000
    101      -1.3154      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   0.005   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    0.1450: real time    0.1453
    FORNL :  cpu time    3.5747: real time    3.5834
    STRESS:  cpu time   11.2126: real time   11.2400
    FORCOR:  cpu time    0.9015: real time    0.9037
    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    7864.50859  7906.08478  6710.26717    47.78687   -19.68137   404.81141
  Hartree 11250.62072 11643.45622 10144.27506    73.01774   -57.82885   725.36043
  E(xc)    -741.38303  -743.56594  -741.59353    -0.17273     0.22503    -2.04116
  Local  -21224.53034-21724.18115-18970.12907  -125.97002    84.22410 -1191.05841
  n-local  -353.30504  -347.00537  -352.76598     0.52708    -0.60910     6.07176
  augment   305.53750   311.35405   306.13152     0.45662    -0.60874     5.34896
  Kinetic  2880.91893  2936.26620  2886.20191     4.35683    -5.72470    51.55255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79398    -0.75251    -0.77423     0.00240    -0.00362     0.04553
  in kB      -0.14775    -0.14003    -0.14407     0.00045    -0.00067     0.00847
  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   -.235E-04 0.968E-03 -.661E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.208E+01 0.103E+01   0.214E-03 -.182E-03 0.303E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.386E-01 -.178E+01   -.619E-03 0.168E-02 -.490E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.158E-03 0.144E-03 0.517E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.590E-04 0.140E-03 -.117E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.161E-03 0.162E-03 -.162E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.771E-04 0.121E-03 0.702E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.256E-03 0.702E-04 0.307E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.323E-03 0.143E-04 -.183E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.260E-03 -.329E-04 0.290E-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   0.224E-04 -.301E-03 0.662E-04
   -.250E+03 0.688E+01 0.559E+01   0.235E+03 -.556E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   -.171E-03 0.326E-03 0.204E-04
   0.160E+02 -.269E+02 -.251E+03   -.477E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.210E-04 0.308E-03 -.123E-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   0.883E-04 0.502E-03 0.111E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.173E+03   0.667E+01 -.123E+02 0.867E+01   -.250E-03 0.587E-03 -.259E-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 0.100E-03 -.420E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.196E-04 0.128E-03 -.469E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.237E-03 -.783E-04 -.220E-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   -.770E-05 0.597E-04 -.138E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.110E-03 0.103E-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   0.161E-03 0.567E-04 -.228E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.110E-03 0.408E-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   0.167E-03 -.164E-03 0.209E-03
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.454E+01 0.361E+02   -.106E-03 0.309E-03 -.995E-05
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.127E-04 0.302E-03 -.480E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.907E-04 0.451E-03 0.128E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.174E-03 0.392E-03 -.145E-03
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.146E+01 0.290E+00   0.398E-12 0.227E-12 -.398E-12   -.195E+00 0.145E+01 -.290E+00   -.809E-03 0.617E-02 -.139E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001879     -0.002494     -0.011613
      9.43321     11.41925      9.27415         0.002106     -0.005275     -0.009613
     11.17089     10.08544     11.20853         0.001754      0.015022     -0.005683
     10.78527      8.42036      8.15802        -0.003358     -0.004695      0.000531
      8.01872      8.65475     10.88428        -0.001111     -0.005044     -0.003139
      9.86849      6.77369     10.15149        -0.004439      0.002137      0.001319
      8.07026      8.11469      8.19945         0.000141     -0.001667      0.003411
     10.86514     11.27777      7.96453         0.000533      0.003889      0.003259
      8.00020     11.50185     10.58801         0.002296      0.003207     -0.000680
      8.16183     11.64147      7.87079         0.003036     -0.002522      0.004832
      9.95015     13.20856      9.68152        -0.006365     -0.000553     -0.004300
     12.55294      9.92499      9.84746        -0.000627     -0.003618      0.005082
      9.73974     10.27033     12.51300         0.006284     -0.000804      0.006152
     12.06613     11.59334     11.95741        -0.001487     -0.006130     -0.000912
     11.92096      8.63025     12.18368         0.002435     -0.002377      0.004337
     11.54747      8.22380      7.30798         0.000935     -0.001586     -0.000719
      7.14898      8.59676     11.64736        -0.001166     -0.006848      0.002647
     10.13536      5.70649     10.51851        -0.000276     -0.003327     -0.005965
      7.27000      7.83882      7.40687        -0.006618      0.002335     -0.004570
     11.65402     11.33235      7.11781         0.001793      0.003846      0.000103
      7.09587     11.68680     11.28807         0.000752      0.002298      0.003349
      7.39607     11.81042      7.01634         0.001449      0.004964      0.000603
     10.24505     14.30657      9.91004        -0.002562      0.003270     -0.002813
     13.48117      9.83841      9.15970         0.003135     -0.001281      0.002909
      9.00598     10.38922     13.40169        -0.000879      0.005009      0.004922
     12.63335     12.48466     12.43570        -0.002529      0.000734     -0.000976
     12.38988      7.76207     12.79289         0.006646      0.001510      0.007528
 -----------------------------------------------------------------------------------
    total drift:                                0.000306     -0.000372      0.000131


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549095 eV

  energy  without entropy=     -215.53549095  energy(sigma->0) =     -215.53549095
 
 d Force = 0.1221982E-05[-0.150E-04, 0.175E-04]  d Energy = 0.9270261E-06 0.295E-06
 d Force =-0.3964917E-01[-0.396E-01,-0.397E-01]  d Ewald  =-0.3964918E-01 0.156E-08


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


    POTLOK:  cpu time    1.2344: real time    1.2391


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


 Finite differences progress:
  Degree of freedom:   2/ 15
  Displacement:        2/  2
  Total:               4/ 30
    WAVPRE:  cpu time    0.3378: real time    0.3404
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2748: real time    0.2755
     LOOP+:  cpu time   54.7472: real time   54.9354


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


    POTLOK:  cpu time    0.7641: real time    0.7699
    SETDIJ:  cpu time    0.4680: real time    0.4691
     EDDAV:  cpu time    4.3748: real time    4.3854
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8486: real time    0.8507
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    6.4757: real time    6.4954

 eigenvalue-minimisations  :   252
 total energy-change (2. order) : 0.2185025E-04  (-0.3841815E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706182 magnetization 

 Broyden mixing:
  rms(total) = 0.14739E-02    rms(broyden)= 0.14736E-02
  rms(prec ) = 0.15273E-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   =    -33038.08909835
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39266731
  PAW double counting   =     16386.24302037   -16389.64787660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44088453
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546914 eV

  energy without entropy =     -215.53546914  energy(sigma->0) =     -215.53546914


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




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


    POTLOK:  cpu time    0.7691: real time    0.7746
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7375: real time    0.7394
  RMM-DIIS:  cpu time    3.5688: real time    3.5775
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8530: real time    0.8551
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.4354: real time    6.4547

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.2027363E-04  (-0.2251682E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709776 magnetization 

 Broyden mixing:
  rms(total) = 0.79011E-03    rms(broyden)= 0.78985E-03
  rms(prec ) = 0.81739E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0808
  1.0808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.07153499
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39262045
  PAW double counting   =     16386.30632140   -16389.71251490
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45708404
  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      6(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7714
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    3.6104: real time    3.6192
    ORTHCH:  cpu time    0.0189: real time    0.0189
       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    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4750: real time    6.4944

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.1441811E-05  (-0.7303384E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706689 magnetization 

 Broyden mixing:
  rms(total) = 0.54360E-03    rms(broyden)= 0.54326E-03
  rms(prec ) = 0.56668E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0525
  1.2984  0.8065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.08629312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39279411
  PAW double counting   =     16386.40383026   -16389.80881667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44370521
  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      6(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7685: real time    0.7735
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7382: real time    0.7400
  RMM-DIIS:  cpu time    2.9783: real time    2.9856
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8529: real time    0.8550
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.8462: real time    5.8636

 eigenvalue-minimisations  :   163
 total energy-change (2. order) : 0.2453780E-06  (-0.1064088E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708937 magnetization 

 Broyden mixing:
  rms(total) = 0.28902E-03    rms(broyden)= 0.28838E-03
  rms(prec ) = 0.30488E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1917
  1.5199  1.5199  0.5355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.07437287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39283411
  PAW double counting   =     16386.42539024   -16389.83130507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45473680
  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      6(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7662: real time    0.7711
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7377: real time    0.7395
  RMM-DIIS:  cpu time    2.6268: real time    2.6332
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.6172: real time    4.6316

 eigenvalue-minimisations  :   141
 total energy-change (2. order) : 0.4962203E-08  (-0.2551964E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708937 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.60831714
  -Hartree energ DENC   =    -33038.07701301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39286270
  PAW double counting   =     16386.46958437   -16389.87515334
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45247110
  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      -7.0222      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      -1.5711      0.00000
    100      -1.4655      0.00000
    101      -1.3157      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   0.241   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    0.8465: real time    0.8486
    FORLOC:  cpu time    0.1454: real time    0.1457
    FORNL :  cpu time    3.5748: real time    3.5835
    STRESS:  cpu time   11.2142: real time   11.2416
    FORCOR:  cpu time    0.9033: real time    0.9055
    FORHAR:  cpu time    0.3167: 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    7864.28965  7906.06469  6710.24277    47.98281   -19.47624   404.82255
  Hartree 11250.39371 11643.34500 10144.33534    73.17034   -57.65956   725.41251
  E(xc)    -741.38379  -743.56649  -741.59461    -0.17268     0.22506    -2.04132
  Local  -21224.08428-21724.04127-18970.17178  -126.30733    83.85958 -1191.11720
  n-local  -353.30546  -347.00090  -352.76622     0.53155    -0.60488     6.07211
  augment   305.53788   311.35249   306.13281     0.45438    -0.61070     5.34790
  Kinetic  2880.92092  2936.26514  2886.21147     4.35023    -5.73044    51.54924
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79268    -0.74263    -0.77153     0.00931     0.00282     0.04579
  in kB      -0.14750    -0.13819    -0.14357     0.00173     0.00053     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   0.482E-03 -.112E-02 -.118E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.103E+01   0.116E-03 0.341E-04 -.542E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.565E-01 -.179E+01   0.466E-03 -.168E-02 -.932E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.199E-03 -.131E-03 -.853E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.134E-03 -.202E-03 -.613E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.653E-04 -.873E-04 -.591E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.122E-03 -.172E-03 -.138E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.538E-03 -.138E-03 -.528E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.629E-03 0.186E-04 0.228E-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 0.123E-03 -.617E-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   0.491E-04 0.690E-03 -.141E-03
   -.250E+03 0.693E+01 0.556E+01   0.235E+03 -.560E+01 0.491E+01   0.143E+02 -.133E+01 -.105E+02   -.415E-03 -.366E-03 0.366E-04
   0.160E+02 -.268E+02 -.251E+03   -.487E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.352E-04 -.448E-03 -.557E-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   -.136E-03 -.442E-03 -.591E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.331E-03 0.109E-03 -.862E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.496E-04 -.106E-04 0.106E-03
   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 -.198E-03 -.308E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.988E-05 0.108E-03 -.168E-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   -.287E-04 -.700E-04 -.279E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.189E-03 -.164E-03 -.137E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.399E-03 0.132E-05 -.174E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.180E-03 0.105E-04 -.202E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.165E-03 0.318E-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   -.939E-04 -.245E-03 -.210E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.187E-03 -.258E-03 -.440E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.184E-05 -.533E-04 -.400E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.175E-03 -.419E-04 -.585E-03
 -----------------------------------------------------------------------------------------------
   0.193E+00 -.142E+01 0.325E+00   0.171E-12 0.455E-12 -.853E-12   -.191E+00 0.142E+01 -.317E+00   -.148E-02 -.441E-02 -.775E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001622     -0.001658     -0.011041
      9.43321     11.41925      9.27415         0.002263     -0.005199     -0.009052
     11.17089     10.08594     11.20903         0.001371     -0.001131     -0.021907
     10.78527      8.42036      8.15802        -0.003397     -0.004627      0.000564
      8.01872      8.65475     10.88428        -0.001315     -0.004999     -0.002908
      9.86849      6.77369     10.15149        -0.004262      0.001745      0.001557
      8.07026      8.11469      8.19945         0.000556     -0.001420      0.003532
     10.86514     11.27777      7.96453         0.000647      0.003872      0.003139
      8.00020     11.50185     10.58801         0.001906      0.003281     -0.000334
      8.16183     11.64147      7.87079         0.003187     -0.002564      0.004698
      9.95015     13.20856      9.68152        -0.006316     -0.000085     -0.004268
     12.55294      9.92499      9.84746        -0.001030     -0.000165      0.008211
      9.73974     10.27033     12.51300         0.006805      0.002624      0.009361
     12.06613     11.59334     11.95741         0.000341     -0.001430      0.003122
     11.92096      8.63025     12.18368         0.002471      0.000141      0.006775
     11.54747      8.22380      7.30798         0.000973     -0.001657     -0.000837
      7.14898      8.59676     11.64736        -0.001010     -0.006842      0.002535
     10.13536      5.70649     10.51851        -0.000381     -0.003240     -0.006089
      7.27000      7.83882      7.40687        -0.006522      0.002285     -0.004373
     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         0.001447      0.004955      0.000706
     10.24505     14.30657      9.91004        -0.002592      0.002855     -0.002819
     13.48117      9.83841      9.15970         0.001123     -0.002163      0.003651
      9.00598     10.38922     13.40169        -0.003180      0.004222      0.006102
     12.63335     12.48466     12.43570        -0.000397      0.003617      0.000143
     12.38988      7.76207     12.79289         0.006166      0.001520      0.006262
 -----------------------------------------------------------------------------------
    total drift:                                0.000438      0.000212      0.000321


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



  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 =-0.3424718E-05[-0.115E-04, 0.467E-05]  d Energy =-0.3230147E-05-0.195E-06
 d Force = 0.2634326E+00[ 0.263E+00, 0.263E+00]  d Ewald  = 0.2634326E+00-0.638E-08


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


    POTLOK:  cpu time    1.2336: real time    1.2381


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


 Finite differences progress:
  Degree of freedom:   3/ 15
  Displacement:        1/  2
  Total:               5/ 30
    WAVPRE:  cpu time    0.3364: real time    0.3395
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2747: real time    0.2754
     LOOP+:  cpu time   49.2253: real time   49.4112


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


    POTLOK:  cpu time    0.7656: real time    0.7711
    SETDIJ:  cpu time    0.4677: real time    0.4688
     EDDAV:  cpu time    4.0661: real time    4.0760
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8472: real time    0.8493
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    6.1667: real time    6.1854

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.3296046E-04  (-0.7779884E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710815 magnetization 

 Broyden mixing:
  rms(total) = 0.20171E-02    rms(broyden)= 0.20169E-02
  rms(prec ) = 0.20915E-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   =    -33038.57652407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177849
  PAW double counting   =     16386.48954217   -16389.89496181
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43924498
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545477 eV

  energy without entropy =     -215.53545477  energy(sigma->0) =     -215.53545477


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




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


    POTLOK:  cpu time    0.7644: real time    0.7696
    SETDIJ:  cpu time    0.4670: real time    0.4681
    EDDIAG:  cpu time    0.7347: real time    0.7365
  RMM-DIIS:  cpu time    3.6644: real time    3.6734
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8477: real time    0.8498
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.5181: real time    6.5373

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.4280275E-04  (-0.4656826E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704438 magnetization 

 Broyden mixing:
  rms(total) = 0.11265E-02    rms(broyden)= 0.11263E-02
  rms(prec ) = 0.11704E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0113
  1.0113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.60813250
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39186260
  PAW double counting   =     16386.35263074   -16389.75557648
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41023736
  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      7(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7677: real time    0.7727
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7355: real time    0.7373
  RMM-DIIS:  cpu time    3.6078: real time    3.6166
    ORTHCH:  cpu time    0.0191: real time    0.0191
       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    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4663: real time    6.4852

 eigenvalue-minimisations  :   197
 total energy-change (2. order) : 0.3822723E-05  (-0.1580366E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709606 magnetization 

 Broyden mixing:
  rms(total) = 0.84920E-03    rms(broyden)= 0.84897E-03
  rms(prec ) = 0.88220E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.9953
  1.2695  0.7212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.58316432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39155595
  PAW double counting   =     16386.18118941   -16389.58613691
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43289332
  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      7(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7627: real time    0.7677
    SETDIJ:  cpu time    0.4667: real time    0.4678
    EDDIAG:  cpu time    0.7359: real time    0.7377
  RMM-DIIS:  cpu time    3.2856: real time    3.2936
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8476: real time    0.8496
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1387: real time    6.1569

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.2694687E-06  (-0.2029168E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706552 magnetization 

 Broyden mixing:
  rms(total) = 0.42519E-03    rms(broyden)= 0.42475E-03
  rms(prec ) = 0.44323E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1930
  1.5179  1.5179  0.5431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.59962163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39145991
  PAW double counting   =     16386.12873773   -16389.53240347
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41762145
  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      7(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7622: real time    0.7671
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7350: real time    0.7368
  RMM-DIIS:  cpu time    2.8302: real time    2.8371
    ORTHCH:  cpu time    0.0197: real time    0.0197
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8484: real time    0.8504
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    5.6853: real time    5.7022

 eigenvalue-minimisations  :   151
 total energy-change (2. order) : 0.2028355E-06  (-0.5648834E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707529 magnetization 

 Broyden mixing:
  rms(total) = 0.19893E-03    rms(broyden)= 0.19801E-03
  rms(prec ) = 0.20930E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2241
  2.1930  1.3175  0.8768  0.5090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.59738598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39140269
  PAW double counting   =     16386.04605173   -16389.45013082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41938633
  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      7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7628: real time    0.7680
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7346: real time    0.7364
  RMM-DIIS:  cpu time    2.4988: real time    2.5049
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.4832: real time    4.4974

 eigenvalue-minimisations  :   131
 total energy-change (2. order) : 0.5976108E-07  (-0.1626915E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707529 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.09556992
  -Hartree energ DENC   =    -33038.59688143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39143067
  PAW double counting   =     16386.01352823   -16389.41780610
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41972002
  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     -48.1893      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      -1.4664      0.00000
    101      -1.3166      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  -5.223
  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   0.962 -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  12.980
    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    0.8499: real time    0.8520
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5740: real time    3.5828
    STRESS:  cpu time   11.2018: real time   11.2291
    FORCOR:  cpu time    0.9020: real time    0.9042
    FORHAR:  cpu time    0.3164: real time    0.3172
    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    7864.73676  7906.11879  6710.22882    47.99867   -19.45336   404.78409
  Hartree 11250.84510 11643.59386 10144.18346    73.17803   -57.66618   725.30090
  E(xc)    -741.38221  -743.56538  -741.59249    -0.17266     0.22514    -2.04102
  Local  -21224.97571-21724.35598-18969.99197  -126.33075    83.84726 -1190.97648
  n-local  -353.30403  -347.00966  -352.76734     0.53196    -0.60345     6.07096
  augment   305.53845   311.35707   306.13282     0.45449    -0.61142     5.35011
  Kinetic  2880.91384  2936.26523  2886.19402     4.35015    -5.73288    51.55623
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78911    -0.75736    -0.77399     0.00989     0.00512     0.04479
  in kB      -0.14684    -0.14093    -0.14403     0.00184     0.00095     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   0.460E-03 -.136E-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   0.414E-03 0.113E-02 0.863E-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 -.142E-03 0.428E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.551E-03 -.206E-03 -.333E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.335E-03 -.339E-04 0.863E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.300E-03 -.612E-03 0.508E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.506E-03 -.329E-03 -.453E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.699E-03 0.581E-04 -.490E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.537E-03 0.125E-03 0.954E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.623E-03 0.264E-03 -.673E-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   0.316E-03 0.856E-03 0.416E-03
   -.250E+03 0.695E+01 0.560E+01   0.236E+03 -.562E+01 0.485E+01   0.143E+02 -.133E+01 -.105E+02   0.127E-03 -.304E-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   0.331E-03 -.466E-04 0.472E-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   -.320E-04 -.257E-03 0.390E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.142E-04 0.166E-03 0.379E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.232E-03 -.169E-03 -.168E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.591E-04 0.528E-04 0.662E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.255E-03 -.140E-03 0.449E-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   -.240E-03 -.208E-03 -.220E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.285E-03 0.782E-04 -.253E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.487E-04 0.195E-04 0.695E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.282E-03 0.165E-03 -.323E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.191E-03 0.296E-03 0.355E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.126E-03 -.476E-04 0.362E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.295E-03 -.410E-04 0.505E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.277E-04 -.190E-03 0.409E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   0.199E-04 0.133E-03 0.401E-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 -.473E-03 0.117E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001974     -0.002228     -0.012060
      9.43321     11.41925      9.27415         0.001902     -0.004581     -0.010277
     11.17089     10.08594     11.20803         0.001973     -0.001169      0.010253
     10.78527      8.42036      8.15802        -0.003416     -0.004701      0.000635
      8.01872      8.65475     10.88428        -0.000818     -0.005040     -0.003417
      9.86849      6.77369     10.15149        -0.004338      0.002460      0.001381
      8.07026      8.11469      8.19945        -0.000088     -0.001627      0.003442
     10.86514     11.27777      7.96453         0.000629      0.003980      0.003205
      8.00020     11.50185     10.58801         0.002463      0.003233     -0.000791
      8.16183     11.64147      7.87079         0.002559     -0.002294      0.004605
      9.95015     13.20856      9.68152        -0.006493     -0.000791     -0.004428
     12.55294      9.92499      9.84746        -0.000167     -0.000165      0.001870
      9.73974     10.27033     12.51300         0.005887      0.002669      0.003075
     12.06613     11.59334     11.95741        -0.001315     -0.003238     -0.003221
     11.92096      8.63025     12.18368         0.000673      0.002620     -0.000304
     11.54747      8.22380      7.30798         0.001014     -0.001581     -0.000721
      7.14898      8.59676     11.64736        -0.001431     -0.006890      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         0.001369      0.004902      0.000432
     10.24505     14.30657      9.91004        -0.002482      0.003293     -0.002706
     13.48117      9.83841      9.15970         0.004676     -0.002588      0.002596
      9.00598     10.38922     13.40169         0.000913      0.003637      0.004234
     12.63335     12.48466     12.43570        -0.001769      0.001049      0.000385
     12.38988      7.76207     12.79289         0.004765      0.004395      0.005788
 -----------------------------------------------------------------------------------
    total drift:                                0.000083      0.000060     -0.000591


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



  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 = 0.5826902E-05[-0.103E-04, 0.219E-04]  d Energy = 0.5492464E-05 0.334E-06
 d Force =-0.4872528E+00[-0.487E+00,-0.487E+00]  d Ewald  =-0.4872528E+00-0.218E-07


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


    POTLOK:  cpu time    1.2336: real time    1.2366


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


 Finite differences progress:
  Degree of freedom:   3/ 15
  Displacement:        2/  2
  Total:               6/ 30
    WAVPRE:  cpu time    0.3387: real time    0.3413
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2747: real time    0.2754
     LOOP+:  cpu time   54.8211: real time   56.1550


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


    POTLOK:  cpu time    0.7575: real time    0.7810
    SETDIJ:  cpu time    0.4688: real time    0.4699
     EDDAV:  cpu time    4.0734: real time    4.0847
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8490: real time    0.8514
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.1697: real time    6.2081

 eigenvalue-minimisations  :   228
 total energy-change (2. order) : 0.1334465E-04  (-0.2558911E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704909 magnetization 

 Broyden mixing:
  rms(total) = 0.13016E-02    rms(broyden)= 0.13011E-02
  rms(prec ) = 0.13438E-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   =    -33038.37545990
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39143780
  PAW double counting   =     16386.00605260   -16389.41020423
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40003443
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547993 eV

  energy without entropy =     -215.53547993  energy(sigma->0) =     -215.53547993


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




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


    POTLOK:  cpu time    0.7675: real time    0.7734
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7311: real time    0.7333
  RMM-DIIS:  cpu time    3.7344: real time    3.7451
    ORTHCH:  cpu time    0.0192: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8537
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.5919: real time    6.6144

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.1261553E-04  (-0.1409061E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707472 magnetization 

 Broyden mixing:
  rms(total) = 0.98047E-03    rms(broyden)= 0.98025E-03
  rms(prec ) = 0.10046E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8967
  0.8967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.34984622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39102926
  PAW double counting   =     16386.00266938   -16389.40832941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42374378
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549255 eV

  energy without entropy =     -215.53549255  energy(sigma->0) =     -215.53549255


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




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


    POTLOK:  cpu time    0.7696: real time    0.7748
    SETDIJ:  cpu time    0.4667: real time    0.4682
    EDDIAG:  cpu time    0.7328: real time    0.7350
  RMM-DIIS:  cpu time    3.6285: real time    3.6387
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8499: real time    0.8524
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.4882: real time    6.5098

 eigenvalue-minimisations  :   195
 total energy-change (2. order) : 0.1066794E-05  (-0.4831925E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705336 magnetization 

 Broyden mixing:
  rms(total) = 0.69477E-03    rms(broyden)= 0.69449E-03
  rms(prec ) = 0.70955E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2820
  0.8780  1.6859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.35401795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39078571
  PAW double counting   =     16386.01746464   -16389.42241483
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42003727
  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


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




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


    POTLOK:  cpu time    0.7689: real time    0.7743
    SETDIJ:  cpu time    0.4669: real time    0.4681
    EDDIAG:  cpu time    0.7316: real time    0.7338
  RMM-DIIS:  cpu time    3.2681: real time    3.2773
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8530
    MIXING:  cpu time    0.0223: real time    0.0224
    --------------------------------------------
      LOOP:  cpu time    6.1273: real time    6.1480

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.1581138E-06  (-0.1112354E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707850 magnetization 

 Broyden mixing:
  rms(total) = 0.27351E-03    rms(broyden)= 0.27283E-03
  rms(prec ) = 0.30494E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2370
  2.0606  1.0616  0.5889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.33598786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39059681
  PAW double counting   =     16385.97407668   -16389.38033178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43657340
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549132 eV

  energy without entropy =     -215.53549132  energy(sigma->0) =     -215.53549132


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




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


    POTLOK:  cpu time    0.7666: real time    0.7721
    SETDIJ:  cpu time    0.4674: real time    0.4690
    EDDIAG:  cpu time    0.7356: real time    0.7374
  RMM-DIIS:  cpu time    2.8359: real time    2.8428
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.8247: real time    4.8406

 eigenvalue-minimisations  :   151
 total energy-change (2. order) : 0.5004767E-07  (-0.4324347E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707850 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85434272
  -Hartree energ DENC   =    -33038.34385477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39061472
  PAW double counting   =     16385.97777853   -16389.38341355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42934444
  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 -85.2719       3 -85.2757       4 -62.1598       5 -62.1579
       6 -62.2170       7 -62.2190       8 -62.1561       9 -62.1527      10 -62.2118
      11 -62.2145      12 -62.1574      13 -62.1571      14 -62.2098      15 -62.2181
      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 -82.9734      25 -82.9641
      26 -82.9294      27 -82.9350
 
 
 
 E-fermi :  -6.0219     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     -48.3115      2.00000
      6     -48.2556      2.00000
      7     -48.1896      2.00000
      8     -48.0604      2.00000
      9     -48.0510      2.00000
     10     -28.8819      2.00000
     11     -28.8754      2.00000
     12     -28.7719      2.00000
     13     -28.7690      2.00000
     14     -28.7624      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     -14.2606      2.00000
     29     -14.2087      2.00000
     30     -14.2066      2.00000
     31     -14.1852      2.00000
     32     -13.8724      2.00000
     33     -13.8695      2.00000
     34     -12.4627      2.00000
     35     -12.4452      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     -11.9394      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     -11.7448      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     -11.0716      2.00000
     63     -11.0369      2.00000
     64     -11.0363      2.00000
     65     -10.9296      2.00000
     66     -10.9256      2.00000
     67     -10.6706      2.00000
     68      -9.9767      2.00000
     69      -9.9669      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      -7.2075      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      -3.4006      0.00000
     83      -2.8169      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      -1.3165      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  -0.653   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   1.552   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    0.8469: real time    0.8490
    FORLOC:  cpu time    0.1438: real time    0.1441
    FORNL :  cpu time    3.5718: real time    3.5805
    STRESS:  cpu time   11.2065: real time   11.2338
    FORCOR:  cpu time    0.9028: real time    0.9050
    FORHAR:  cpu time    0.3181: 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    7864.56432  7906.10654  6710.17227    47.99467   -19.47257   404.84496
  Hartree 11250.59898 11643.45413 10144.27158    73.17644   -57.65993   725.38770
  E(xc)    -741.38105  -743.56428  -741.59219    -0.17269     0.22507    -2.04132
  Local  -21224.56422-21724.20073-18970.05877  -126.32388    83.85508 -1191.11012
  n-local  -353.29516  -347.00050  -352.75347     0.53086    -0.60288     6.06457
  augment   305.53660   311.35362   306.13109     0.45451    -0.61120     5.34970
  Kinetic  2880.90033  2936.25942  2886.19702     4.35121    -5.73186    51.56066
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80150    -0.75310    -0.79378     0.01113     0.00170     0.05615
  in kB      -0.14915    -0.14014    -0.14771     0.00207     0.00032     0.01045
  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   0.111E-02 0.242E-03 0.158E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.100E-02 -.497E-03 0.122E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.216E-03 -.265E-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   0.680E-04 0.376E-04 0.100E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.149E-03 -.115E-03 -.386E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.768E-04 0.978E-04 -.148E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.369E-04 -.484E-04 -.571E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.272E-03 -.860E-04 -.853E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.818E-04 0.155E-04 -.214E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.183E-03 0.696E-04 -.306E-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 0.217E-03 -.796E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.810E-03 0.575E-04 0.615E-03
   0.160E+02 -.269E+02 -.251E+03   -.484E+01 0.250E+02 0.238E+03   -.112E+02 0.189E+01 0.136E+02   0.140E-02 -.204E-03 -.140E-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   -.481E-03 -.101E-02 -.839E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.406E-03 0.907E-03 -.101E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.132E-04 0.761E-04 0.168E-03
   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 -.262E-03 -.591E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.540E-04 0.421E-04 -.189E-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   -.126E-04 -.178E-04 -.750E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.754E-04 -.798E-04 0.108E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.221E-03 0.113E-03 -.573E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.780E-04 0.231E-04 -.148E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.862E-04 0.466E-04 -.186E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.956E-04 -.107E-04 0.682E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.335E-03 -.476E-04 -.250E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.109E-04 -.358E-03 -.500E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.812E-05 0.296E-03 -.576E-03
 -----------------------------------------------------------------------------------------------
   0.184E+00 -.142E+01 0.272E+00   0.398E-12 0.227E-12 -.568E-13   -.185E+00 0.142E+01 -.264E+00   0.210E-02 -.760E-03 -.797E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001642     -0.001809     -0.011622
      9.43321     11.41925      9.27415         0.002222     -0.005096     -0.009724
     11.17089     10.08594     11.20853         0.004970     -0.001051     -0.005434
     10.78527      8.42036      8.15802        -0.003493     -0.004664      0.000533
      8.01872      8.65475     10.88428        -0.001382     -0.004947     -0.002739
      9.86849      6.77369     10.15149        -0.004400      0.002098      0.001402
      8.07026      8.11469      8.19945         0.000251     -0.001619      0.003528
     10.86514     11.27777      7.96453         0.000533      0.003936      0.003117
      8.00020     11.50185     10.58801         0.001872      0.003274     -0.000159
      8.16183     11.64147      7.87079         0.002910     -0.002316      0.004701
      9.95015     13.20856      9.68152        -0.006505     -0.000408     -0.004417
     12.55294      9.92499      9.84746         0.000640     -0.000416      0.003005
      9.74024     10.27033     12.51300        -0.019720      0.005954      0.030613
     12.06613     11.59334     11.95741         0.000298     -0.001553     -0.000455
     11.92096      8.63025     12.18368         0.002104      0.000583      0.002863
     11.54747      8.22380      7.30798         0.000988     -0.001608     -0.000747
      7.14898      8.59676     11.64736        -0.000828     -0.006788      0.002451
     10.13536      5.70649     10.51851        -0.000287     -0.003480     -0.005983
      7.27000      7.83882      7.40687        -0.006507      0.002345     -0.004481
     11.65402     11.33235      7.11781         0.001731      0.003825      0.000199
      7.09587     11.68680     11.28807         0.001219      0.002159      0.003082
      7.39607     11.81042      7.01634         0.001466      0.004872      0.000601
     10.24505     14.30657      9.91004        -0.002519      0.003029     -0.002767
     13.48117      9.83841      9.15970         0.002652     -0.002345      0.003505
      9.00598     10.38922     13.40169         0.019640      0.000881     -0.017398
     12.63335     12.48466     12.43570        -0.001459      0.001882      0.000252
     12.38988      7.76207     12.79289         0.005248      0.003263      0.006073
 -----------------------------------------------------------------------------------
    total drift:                                0.000173      0.000074      0.000369


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



  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 =-0.2253448E-05[-0.126E-04, 0.807E-05]  d Energy =-0.1944310E-05-0.309E-06
 d Force = 0.2412272E+00[ 0.241E+00, 0.241E+00]  d Ewald  = 0.2412272E+00-0.118E-07


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


    POTLOK:  cpu time    1.2342: real time    1.2372


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


 Finite differences progress:
  Degree of freedom:   4/ 15
  Displacement:        1/  2
  Total:               7/ 30
    WAVPRE:  cpu time    0.3379: real time    0.3406
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.2757: real time    0.2764
     LOOP+:  cpu time   49.5653: real time   49.7373


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


    POTLOK:  cpu time    0.7683: real time    0.7715
    SETDIJ:  cpu time    0.4676: real time    0.4687
     EDDAV:  cpu time    3.8351: real time    3.8445
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8481: real time    0.8502
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.9393: real time    5.9552

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.7494549E-05  (-0.2177368E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708498 magnetization 

 Broyden mixing:
  rms(total) = 0.15633E-02    rms(broyden)= 0.15624E-02
  rms(prec ) = 0.16057E-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   =    -33038.29169376
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39170655
  PAW double counting   =     16385.97072293   -16389.37644959
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47771411
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548383 eV

  energy without entropy =     -215.53548383  energy(sigma->0) =     -215.53548383


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




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


    POTLOK:  cpu time    0.7739: real time    0.7792
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7378: real time    0.7396
  RMM-DIIS:  cpu time    3.7267: real time    3.7358
    ORTHCH:  cpu time    0.0191: real time    0.0191
       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    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.5952: real time    6.6147

 eigenvalue-minimisations  :   202
 total energy-change (2. order) :-0.2046971E-05  (-0.4132824E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710376 magnetization 

 Broyden mixing:
  rms(total) = 0.13064E-02    rms(broyden)= 0.13062E-02
  rms(prec ) = 0.13333E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1032
  1.1032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.30718166
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39244883
  PAW double counting   =     16386.13020693   -16389.53538927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46351486
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548587 eV

  energy without entropy =     -215.53548587  energy(sigma->0) =     -215.53548587


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




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


    POTLOK:  cpu time    0.7706: real time    0.7762
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7400: real time    0.7419
  RMM-DIIS:  cpu time    3.5776: real time    3.5863
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8510
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4447: real time    6.4642

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.7004346E-06  (-0.2827651E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709241 magnetization 

 Broyden mixing:
  rms(total) = 0.68180E-03    rms(broyden)= 0.68150E-03
  rms(prec ) = 0.69694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6625
  0.7940  2.5311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.32751035
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39335713
  PAW double counting   =     16386.29308481   -16389.69756394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44479697
  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      9(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7723
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7409: real time    0.7427
  RMM-DIIS:  cpu time    3.2655: real time    3.2735
    ORTHCH:  cpu time    0.0191: real time    0.0192
       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    6.1312: real time    6.1492

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.2513116E-06  (-0.1457494E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709549 magnetization 

 Broyden mixing:
  rms(total) = 0.17951E-03    rms(broyden)= 0.17845E-03
  rms(prec ) = 0.19558E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4012
  2.4458  0.8789  0.8789

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.33955238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39402643
  PAW double counting   =     16386.51651771   -16389.92050650
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43391433
  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      9(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7719
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    2.5071: real time    2.5132
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5016: real time    4.5158

 eigenvalue-minimisations  :   132
 total energy-change (2. order) : 0.5576658E-07  (-0.2338434E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709549 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.84955864
  -Hartree energ DENC   =    -33038.33903687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39381552
  PAW double counting   =     16386.52386819   -16389.92757774
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43449811
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548487 eV

  energy without entropy =     -215.53548487  energy(sigma->0) =     -215.53548487


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




 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 -85.2745       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 -62.1580      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 -82.9302      23 -82.9321      24 -82.9727      25 -82.9702
      26 -82.9283      27 -82.9340
 
 
 
 E-fermi :  -6.0211     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4885      2.00000
      2     -48.4732      2.00000
      3     -48.4704      2.00000
      4     -48.3140      2.00000
      5     -48.3110      2.00000
      6     -48.2550      2.00000
      7     -48.1891      2.00000
      8     -48.0598      2.00000
      9     -48.0507      2.00000
     10     -28.8831      2.00000
     11     -28.8780      2.00000
     12     -28.7735      2.00000
     13     -28.7696      2.00000
     14     -28.7661      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     -14.8540      2.00000
     25     -14.3885      2.00000
     26     -14.2674      2.00000
     27     -14.2638      2.00000
     28     -14.2603      2.00000
     29     -14.2085      2.00000
     30     -14.2059      2.00000
     31     -14.1847      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4631      2.00000
     35     -12.4461      2.00000
     36     -12.2826      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     -11.7669      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     -11.6500      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     -11.0921      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     -10.6712      2.00000
     68      -9.9770      2.00000
     69      -9.9670      2.00000
     70      -8.2200      2.00000
     71      -8.0971      2.00000
     72      -7.9806      2.00000
     73      -7.9701      2.00000
     74      -7.4807      2.00000
     75      -7.2166      2.00000
     76      -7.2071      2.00000
     77      -7.0218      2.00000
     78      -7.0184      2.00000
     79      -6.1556      2.00000
     80      -6.1451      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      -2.2442      0.00000
     87      -2.2087      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      -1.7959      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  -7.480
  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  12.980
    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    0.8492: real time    0.8513
    FORLOC:  cpu time    0.1442: real time    0.1446
    FORNL :  cpu time    3.5729: real time    3.5817
    STRESS:  cpu time   11.2101: real time   11.2374
    FORCOR:  cpu time    0.9016: real time    0.9038
    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    7864.46176  7906.07692  6710.29968    47.98688   -19.45698   404.76186
  Hartree 11250.62053 11643.46498 10144.22857    73.17062   -57.66702   725.32346
  E(xc)    -741.38516  -743.56779  -741.59512    -0.17265     0.22514    -2.04103
  Local  -21224.48336-21724.18359-18970.09351  -126.31296    83.85292 -1190.98122
  n-local  -353.31353  -347.00940  -352.77930     0.53266    -0.60538     6.07837
  augment   305.53691   311.35300   306.13170     0.45435    -0.61086     5.34823
  Kinetic  2880.93547  2936.27157  2886.20926     4.34911    -5.73143    51.54414
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78869    -0.75562    -0.76003     0.00801     0.00639     0.03381
  in kB      -0.14676    -0.14061    -0.14143     0.00149     0.00119     0.00629
  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   0.130E-02 0.124E-02 0.171E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.130E-02 -.795E-03 0.189E-02
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.559E-01 -.178E+01   -.489E-03 0.114E-04 -.104E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.108E-03 0.141E-03 0.198E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.138E-03 0.242E-03 0.510E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.365E-04 0.101E-03 0.196E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.116E-03 -.388E-04 -.364E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.277E-04 -.776E-04 0.308E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.211E-03 -.111E-03 0.463E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.200E-04 0.448E-04 0.534E-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   0.619E-05 -.198E-03 0.213E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.131E-02 0.163E-03 0.121E-02
   0.159E+02 -.268E+02 -.251E+03   -.473E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.205E-03 -.410E-05 -.880E-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   -.125E-02 -.142E-02 -.681E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   -.108E-02 0.141E-02 -.874E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.523E-05 0.526E-04 0.834E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.213E-03 0.263E-03 0.612E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.105E-03 0.798E-04 0.891E-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   -.843E-04 -.496E-04 -.328E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.379E-04 -.197E-04 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   0.219E-03 -.970E-04 0.622E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.458E-04 0.572E-04 -.787E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.131E-03 -.141E-03 0.123E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.439E-03 0.510E-04 0.285E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.623E+01 -.468E+02   0.149E-02 -.275E-03 -.206E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.861E-03 -.668E-03 -.215E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.761E-03 0.704E-03 -.296E-03
 -----------------------------------------------------------------------------------------------
   0.207E+00 -.142E+01 0.312E+00   0.739E-12 0.114E-12 -.512E-12   -.205E+00 0.142E+01 -.315E+00   -.188E-02 0.673E-03 0.338E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002020     -0.002272     -0.011498
      9.43321     11.41925      9.27415         0.001839     -0.004561     -0.009688
     11.17089     10.08594     11.20853        -0.001269     -0.001159     -0.006060
     10.78527      8.42036      8.15802        -0.003382     -0.004610      0.000723
      8.01872      8.65475     10.88428        -0.000680     -0.005045     -0.003645
      9.86849      6.77369     10.15149        -0.004219      0.002283      0.001499
      8.07026      8.11469      8.19945         0.000249     -0.001376      0.003470
     10.86514     11.27777      7.96453         0.000642      0.003910      0.003323
      8.00020     11.50185     10.58801         0.002590      0.003215     -0.001044
      8.16183     11.64147      7.87079         0.002934     -0.002557      0.004711
      9.95015     13.20856      9.68152        -0.006356     -0.000629     -0.004323
     12.55294      9.92499      9.84746        -0.001835      0.000084      0.007031
      9.73924     10.27033     12.51300         0.032830     -0.000720     -0.018662
     12.06613     11.59334     11.95741        -0.001394     -0.003335      0.000294
     11.92096      8.63025     12.18368         0.000782      0.002657      0.003308
     11.54747      8.22380      7.30798         0.000982     -0.001632     -0.000832
      7.14898      8.59676     11.64736        -0.001602     -0.006924      0.002960
     10.13536      5.70649     10.51851        -0.000350     -0.003567     -0.005980
      7.27000      7.83882      7.40687        -0.006630      0.002233     -0.004528
     11.65402     11.33235      7.11781         0.001734      0.003842      0.000112
      7.09587     11.68680     11.28807         0.000432      0.002374      0.003527
      7.39607     11.81042      7.01634         0.001341      0.004984      0.000525
     10.24505     14.30657      9.91004        -0.002568      0.003135     -0.002768
     13.48117      9.83841      9.15970         0.003037     -0.002435      0.002813
      9.00598     10.38922     13.40169        -0.022235      0.006996      0.028219
     12.63335     12.48466     12.43570        -0.000704      0.002801      0.000288
     12.38988      7.76207     12.79289         0.005853      0.002310      0.006222
 -----------------------------------------------------------------------------------
    total drift:                                0.000733     -0.000048     -0.000222


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548487 eV

  energy  without entropy=     -215.53548487  energy(sigma->0) =     -215.53548487
 
 d Force =-0.6555334E-05[-0.328E-04, 0.197E-04]  d Energy =-0.6405044E-05-0.150E-06
 d Force = 0.4784109E-02[ 0.473E-02, 0.484E-02]  d Ewald  = 0.4784080E-02 0.294E-07


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


    POTLOK:  cpu time    1.2361: real time    1.2391


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


 Finite differences progress:
  Degree of freedom:   4/ 15
  Displacement:        2/  2
  Total:               8/ 30
    WAVPRE:  cpu time    0.3386: real time    0.3409
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2749: real time    0.2756
     LOOP+:  cpu time   48.9877: real time   49.1346


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


    POTLOK:  cpu time    0.7657: real time    0.7760
    SETDIJ:  cpu time    0.4673: real time    0.4684
     EDDAV:  cpu time    3.9056: real time    3.9151
       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    6.0095: real time    6.0326

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.8976156E-05  (-0.9947561E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708405 magnetization 

 Broyden mixing:
  rms(total) = 0.81680E-03    rms(broyden)= 0.81596E-03
  rms(prec ) = 0.83821E-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   =    -33038.34400150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39322535
  PAW double counting   =     16386.52122082   -16389.92506290
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41867771
  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     10(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7710: real time    0.7758
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7307: real time    0.7325
  RMM-DIIS:  cpu time    3.5406: real time    3.5492
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8509: real time    0.8530
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4004: real time    6.4189

 eigenvalue-minimisations  :   196
 total energy-change (2. order) :-0.7725648E-06  (-0.1298030E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707704 magnetization 

 Broyden mixing:
  rms(total) = 0.63919E-03    rms(broyden)= 0.63886E-03
  rms(prec ) = 0.65232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1971
  1.1971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83941653
  -Hartree energ DENC   =    -33038.33725720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39296571
  PAW double counting   =     16386.46921592   -16389.87336883
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42485232
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549467 eV

  energy without entropy =     -215.53549467  energy(sigma->0) =     -215.53549467


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




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


    POTLOK:  cpu time    0.7727: real time    0.7784
    SETDIJ:  cpu time    0.4673: real time    0.4685
    EDDIAG:  cpu time    0.7299: real time    0.7317
  RMM-DIIS:  cpu time    3.1684: real time    3.1761
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.1576: real time    5.1740

 eigenvalue-minimisations  :   170
 total energy-change (2. order) :-0.4704270E-07  (-0.9103870E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707704 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.83941653
  -Hartree energ DENC   =    -33038.32865938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39251480
  PAW double counting   =     16386.40466056   -16389.80906794
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43274480
  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


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




 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 -62.1596       5 -62.1578
       6 -62.2168       7 -62.2188       8 -62.1560       9 -62.1528      10 -62.2117
      11 -62.2144      12 -62.1572      13 -62.1577      14 -62.2093      15 -62.2172
      16 -82.9719      17 -82.9708      18 -82.9353      19 -82.9365      20 -82.9663
      21 -82.9671      22 -82.9302      23 -82.9322      24 -82.9729      25 -82.9679
      26 -82.9288      27 -82.9342
 
 
 
 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     -48.4888      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     -28.8824      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     -28.7280      2.00000
     21     -28.7257      2.00000
     22     -15.3667      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     -13.8726      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     -12.1522      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     -11.8222      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     -11.3354      2.00000
     59     -11.3180      2.00000
     60     -11.2414      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      -8.2201      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      -7.2073      2.00000
     77      -7.0218      2.00000
     78      -7.0188      2.00000
     79      -6.1556      2.00000
     80      -6.1453      2.00000
     81      -6.1166      2.00000
     82      -3.4002      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      -1.3162      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  -7.479
  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   5.145
   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    0.8502: real time    0.8523
    FORLOC:  cpu time    0.1465: real time    0.1468
    FORNL :  cpu time    3.5741: real time    3.5828
    STRESS:  cpu time   11.2077: real time   11.2350
    FORCOR:  cpu time    0.9029: real time    0.9051
    FORHAR:  cpu time    0.3178: real time    0.3186
    MIXING:  cpu time    0.0206: 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    7864.50448  7906.08599  6710.23774    48.00321   -19.44321   404.79563
  Hartree 11250.60593 11643.46681 10144.24976    73.16219   -57.61101   725.35447
  E(xc)    -741.38341  -743.56643  -741.59390    -0.17251     0.22485    -2.04122
  Local  -21224.50709-21724.19403-18970.07132  -126.31363    83.77371 -1191.04047
  n-local  -353.30567  -347.00458  -352.76831     0.53120    -0.60180     6.07286
  augment   305.53753   311.35423   306.13242     0.45434    -0.61188     5.34903
  Kinetic  2880.91777  2936.26748  2886.20327     4.34486    -5.72679    51.55242
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79177    -0.75185    -0.77166     0.00966     0.00386     0.04272
  in kB      -0.14733    -0.13991    -0.14359     0.00180     0.00072     0.00795
  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   -.159E-03 0.394E-03 -.148E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.163E-03 0.799E-03 -.655E-03
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.525E-01 -.178E+01   0.252E-02 0.810E-03 -.179E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.256E-03 0.190E-03 -.253E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.188E-03 -.497E-04 -.544E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.161E-03 -.256E-03 -.127E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.637E-04 0.130E-03 -.243E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.443E-03 0.117E-03 0.452E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.592E-03 0.275E-03 -.987E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.619E-03 -.111E-03 0.554E-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   -.336E-04 -.738E-03 -.138E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.340E-03 0.187E-03 -.326E-03
   0.159E+02 -.270E+02 -.251E+03   -.475E+01 0.251E+02 0.237E+03   -.112E+02 0.188E+01 0.136E+02   -.297E-03 -.404E-03 -.459E-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   0.309E-03 0.578E-03 0.206E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.709E-03 -.171E-03 0.243E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.639E-04 0.221E-03 0.991E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.521E-03 -.343E-03 -.807E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.139E-03 -.681E-04 -.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   0.565E-04 0.134E-03 -.101E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.171E-03 0.146E-04 0.309E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.242E-04 0.521E-03 -.882E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.360E-03 -.554E-04 0.279E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.899E-04 -.408E-03 -.208E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.164E-03 0.166E-03 -.163E-03
   0.260E+03 -.759E+02 -.630E+03   -.299E+03 0.821E+02 0.677E+03   0.385E+02 -.619E+01 -.467E+02   0.325E-02 0.311E-04 -.381E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.151E-04 0.111E-03 -.485E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.402E-03 0.144E-03 -.895E-04
 -----------------------------------------------------------------------------------------------
   0.186E+00 -.145E+01 0.302E+00   0.171E-12 0.227E-12 -.341E-12   -.194E+00 0.145E+01 -.291E+00   0.831E-02 0.222E-02 -.111E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001873     -0.002054     -0.011503
      9.43321     11.41925      9.27415         0.002005     -0.004840     -0.009590
     11.17089     10.08594     11.20853         0.001554      0.002098     -0.005789
     10.78527      8.42036      8.15802        -0.003462     -0.004681      0.000655
      8.01872      8.65475     10.88428        -0.000836     -0.004966     -0.003270
      9.86849      6.77369     10.15149        -0.004263      0.002293      0.001486
      8.07026      8.11469      8.19945         0.000224     -0.001503      0.003463
     10.86514     11.27777      7.96453         0.000638      0.003872      0.003112
      8.00020     11.50185     10.58801         0.002298      0.003253     -0.000820
      8.16183     11.64147      7.87079         0.003042     -0.002394      0.004792
      9.95015     13.20856      9.68152        -0.006514     -0.000401     -0.004498
     12.55294      9.92499      9.84746        -0.000794     -0.000945      0.005168
      9.73974     10.27083     12.51300         0.010379     -0.002457      0.001487
     12.06613     11.59334     11.95741         0.000270     -0.002338     -0.000122
     11.92096      8.63025     12.18368         0.000863      0.001256      0.003409
     11.54747      8.22380      7.30798         0.001030     -0.001606     -0.000810
      7.14898      8.59676     11.64736        -0.001267     -0.006812      0.002874
     10.13536      5.70649     10.51851        -0.000322     -0.003577     -0.005975
      7.27000      7.83882      7.40687        -0.006610      0.002280     -0.004534
     11.65402     11.33235      7.11781         0.001705      0.003857      0.000188
      7.09587     11.68680     11.28807         0.000628      0.002309      0.003455
      7.39607     11.81042      7.01634         0.001387      0.004926      0.000560
     10.24505     14.30657      9.91004        -0.002533      0.003066     -0.002745
     13.48117      9.83841      9.15970         0.002871     -0.002161      0.003163
      9.00598     10.38922     13.40169        -0.004809      0.006450      0.009555
     12.63335     12.48466     12.43570        -0.001297      0.002241      0.000182
     12.38988      7.76207     12.79289         0.005687      0.002833      0.006108
 -----------------------------------------------------------------------------------
    total drift:                                0.000348     -0.000224     -0.000052


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549472 eV

  energy  without entropy=     -215.53549472  energy(sigma->0) =     -215.53549472
 
 d Force = 0.1000819E-04[ 0.396E-05, 0.161E-04]  d Energy = 0.9851530E-05 0.157E-06
 d Force = 0.1014210E-01[ 0.102E-01, 0.101E-01]  d Ewald  = 0.1014211E-01-0.108E-07


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


    POTLOK:  cpu time    1.2427: real time    1.2457


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


 Finite differences progress:
  Degree of freedom:   5/ 15
  Displacement:        1/  2
  Total:               9/ 30
    WAVPRE:  cpu time    0.3384: real time    0.3408
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2741: real time    0.2752
     LOOP+:  cpu time   36.9468: real time   37.0585


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


    POTLOK:  cpu time    0.7762: real time    0.7812
    SETDIJ:  cpu time    0.4682: real time    0.4694
     EDDAV:  cpu time    3.7494: real time    3.7585
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8476: real time    0.8496
    MIXING:  cpu time    0.0202: real time    0.0203
    --------------------------------------------
      LOOP:  cpu time    5.8618: real time    5.8791

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3782374E-05  (-0.1907223E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707613 magnetization 

 Broyden mixing:
  rms(total) = 0.92045E-03    rms(broyden)= 0.91934E-03
  rms(prec ) = 0.94637E-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   =    -33038.35642174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39206948
  PAW double counting   =     16386.32513368   -16389.72982112
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42920479
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549089 eV

  energy without entropy =     -215.53549089  energy(sigma->0) =     -215.53549089


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




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


    POTLOK:  cpu time    0.7800: real time    0.7853
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7394: real time    0.7413
  RMM-DIIS:  cpu time    3.5628: real time    3.5715
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8514: real time    0.8535
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4412: real time    6.4603

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.1034226E-05  (-0.1677619E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707698 magnetization 

 Broyden mixing:
  rms(total) = 0.59639E-03    rms(broyden)= 0.59603E-03
  rms(prec ) = 0.61434E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4691
  1.4691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86436809
  -Hartree energ DENC   =    -33038.35377387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39204161
  PAW double counting   =     16386.28230345   -16389.68711006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43170666
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549192 eV

  energy without entropy =     -215.53549192  energy(sigma->0) =     -215.53549192


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




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


    POTLOK:  cpu time    0.7786: real time    0.7839
    SETDIJ:  cpu time    0.4669: real time    0.4681
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    3.4529: real time    3.4613
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3311: real time    6.3500

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.3647765E-06  (-0.1776003E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707243 magnetization 

 Broyden mixing:
  rms(total) = 0.38671E-03    rms(broyden)= 0.38623E-03
  rms(prec ) = 0.41563E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4580
  2.3544  0.5616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86436809
  -Hartree energ DENC   =    -33038.35339355
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39193206
  PAW double counting   =     16386.24398058   -16389.64865618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43210880
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549229 eV

  energy without entropy =     -215.53549229  energy(sigma->0) =     -215.53549229


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7781: real time    0.7805
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7403: real time    0.7421
  RMM-DIIS:  cpu time    2.8095: real time    2.8164
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.8150: real time    4.8272

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.2446541E-07  (-0.5093059E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707243 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.86436809
  -Hartree energ DENC   =    -33038.34989676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39187543
  PAW double counting   =     16386.20675043   -16389.61163575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43533923
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549226 eV

  energy without entropy =     -215.53549226  energy(sigma->0) =     -215.53549226


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




 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 -85.2716       3 -85.2755       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 -62.1576      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 -82.9669
      26 -82.9286      27 -82.9347
 
 
 
 E-fermi :  -6.0216     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     -48.4737      2.00000
      3     -48.4710      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      -7.9812      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      -1.1892      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   1.217  -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    0.8492: real time    0.8512
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5722: real time    3.5809
    STRESS:  cpu time   11.2073: real time   11.2347
    FORCOR:  cpu time    0.9030: real time    0.9052
    FORHAR:  cpu time    0.3170: real time    0.3178
    MIXING:  cpu time    0.0210: 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    7864.52164  7906.09758  6710.23393    47.97837   -19.48641   404.81123
  Hartree 11250.62720 11643.45626 10144.27392    73.18572   -57.71235   725.35314
  E(xc)    -741.38272  -743.56556  -741.59330    -0.17283     0.22537    -2.04114
  Local  -21224.54842-21724.18850-18970.09893  -126.32427    83.93095 -1191.04763
  n-local  -353.30326  -347.00530  -352.76490     0.53229    -0.60660     6.07023
  augment   305.53794   311.35484   306.13255     0.45447    -0.61015     5.34911
  Kinetic  2880.91670  2936.26312  2886.20218     4.35550    -5.73658    51.55255
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79222    -0.74887    -0.77586     0.00925     0.00423     0.04751
  in kB      -0.14742    -0.13935    -0.14437     0.00172     0.00079     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   0.872E+00 0.216E+01 0.688E+00   -.725E-03 -.577E-04 -.813E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.100E-03 0.944E-03 -.100E-02
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.592E-01 -.178E+01   0.453E-03 -.363E-03 0.130E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.362E-03 -.344E-04 -.567E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.389E-03 -.650E-04 0.209E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.988E-04 -.753E-03 0.172E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.405E-03 -.113E-03 -.439E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.367E-03 0.126E-03 0.265E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.318E-03 0.168E-04 -.666E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.478E-03 -.120E-03 0.450E-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   -.122E-03 -.694E-03 -.300E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.134E+01 -.105E+02   0.533E-03 0.190E-03 -.484E-03
   0.160E+02 -.267E+02 -.251E+03   -.482E+01 0.248E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.235E-03 -.913E-03 -.434E-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   0.472E-03 0.497E-03 0.135E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.405E-03 -.609E-03 0.415E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.189E-03 -.207E-04 -.277E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.105E-03 -.228E-03 -.148E-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-04 -.382E-03 0.119E-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   -.153E-03 -.611E-04 -.182E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.165E-03 0.301E-05 0.144E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.978E-04 -.242E-04 -.479E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.271E-03 -.121E-03 0.250E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.140E-04 -.371E-03 -.244E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.179E-03 0.117E-03 -.177E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.823E+02 0.676E+03   0.385E+02 -.625E+01 -.467E+02   0.135E-03 -.112E-02 -.430E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.188E-03 -.127E-04 -.152E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.306E-03 -.421E-03 0.210E-03
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.139E+01 0.290E+00   0.625E-12 0.398E-12 -.455E-12   -.198E+00 0.139E+01 -.285E+00   0.207E-02 -.459E-02 -.429E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001764     -0.001971     -0.011511
      9.43321     11.41925      9.27415         0.002128     -0.004944     -0.009676
     11.17089     10.08594     11.20853         0.001607     -0.004380     -0.005618
     10.78527      8.42036      8.15802        -0.003360     -0.004618      0.000456
      8.01872      8.65475     10.88428        -0.001204     -0.005035     -0.003230
      9.86849      6.77369     10.15149        -0.004315      0.001880      0.001448
      8.07026      8.11469      8.19945         0.000211     -0.001492      0.003438
     10.86514     11.27777      7.96453         0.000572      0.004028      0.003212
      8.00020     11.50185     10.58801         0.002224      0.003277     -0.000483
      8.16183     11.64147      7.87079         0.002957     -0.002381      0.004748
      9.95015     13.20856      9.68152        -0.006452     -0.000655     -0.004376
     12.55294      9.92499      9.84746        -0.000345      0.000626      0.004752
      9.73974     10.26983     12.51300         0.003009      0.007807      0.010108
     12.06613     11.59334     11.95741        -0.000986     -0.001821      0.000169
     11.92096      8.63025     12.18368         0.002343      0.001311      0.003098
     11.54747      8.22380      7.30798         0.000948     -0.001622     -0.000742
      7.14898      8.59676     11.64736        -0.001277     -0.006886      0.002673
     10.13536      5.70649     10.51851        -0.000337     -0.003424     -0.006027
      7.27000      7.83882      7.40687        -0.006510      0.002289     -0.004456
     11.65402     11.33235      7.11781         0.001734      0.003809      0.000150
      7.09587     11.68680     11.28807         0.000936      0.002239      0.003276
      7.39607     11.81042      7.01634         0.001388      0.004911      0.000526
     10.24505     14.30657      9.91004        -0.002534      0.003086     -0.002767
     13.48117      9.83841      9.15970         0.002867     -0.002628      0.003136
      9.00598     10.38922     13.40169         0.001905      0.001376      0.001475
     12.63335     12.48466     12.43570        -0.001032      0.002196      0.000232
     12.38988      7.76207     12.79289         0.005284      0.003023      0.005988
 -----------------------------------------------------------------------------------
    total drift:                                0.000273      0.000317      0.000262


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549226 eV

  energy  without entropy=     -215.53549226  energy(sigma->0) =     -215.53549226
 
 d Force =-0.2674978E-05[-0.781E-05, 0.246E-05]  d Energy =-0.2454879E-05-0.220E-06
 d Force =-0.2495157E-01[-0.248E-01,-0.251E-01]  d Ewald  =-0.2495156E-01-0.110E-07


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


    POTLOK:  cpu time    1.2408: real time    1.2439


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


 Finite differences progress:
  Degree of freedom:   5/ 15
  Displacement:        2/  2
  Total:              10/ 30
    WAVPRE:  cpu time    0.3391: real time    0.3415
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2743: real time    0.2754
     LOOP+:  cpu time   42.8221: real time   42.9426


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


    POTLOK:  cpu time    0.7718: real time    0.7780
    SETDIJ:  cpu time    0.4682: real time    0.4697
     EDDAV:  cpu time    3.9109: real time    3.9221
       DOS:  cpu time    0.0001: 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    6.0193: real time    6.0407

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.3176217E-05  (-0.1076558E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709300 magnetization 

 Broyden mixing:
  rms(total) = 0.10218E-02    rms(broyden)= 0.10209E-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  =     22480.73331613
  -Hartree energ DENC   =    -33038.18592414
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39273593
  PAW double counting   =     16386.20286723   -16389.60770096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46916883
  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     12(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7736: real time    0.7789
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7409: real time    0.7431
  RMM-DIIS:  cpu time    3.5815: real time    3.5914
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8500: real time    0.8525
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.4535: real time    6.4747

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.8951465E-06  (-0.1953158E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709721 magnetization 

 Broyden mixing:
  rms(total) = 0.82169E-03    rms(broyden)= 0.82143E-03
  rms(prec ) = 0.84310E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1286
  1.1286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.20097346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39318520
  PAW double counting   =     16386.34421289   -16389.74884111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45477517
  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     12(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7682: real time    0.7736
    SETDIJ:  cpu time    0.4685: real time    0.4697
    EDDIAG:  cpu time    0.7415: real time    0.7437
  RMM-DIIS:  cpu time    3.2278: real time    3.2369
    ORTHCH:  cpu time    0.0201: real time    0.0202
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8495: real time    0.8520
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.0974: real time    6.1178

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.3263449E-06  (-0.1488473E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709739 magnetization 

 Broyden mixing:
  rms(total) = 0.43189E-03    rms(broyden)= 0.43145E-03
  rms(prec ) = 0.44887E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5537
  0.7090  2.3984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.21139984
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39371084
  PAW double counting   =     16386.47007921   -16389.87483875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44474279
  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     12(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7643: real time    0.7700
    SETDIJ:  cpu time    0.4672: real time    0.4687
    EDDIAG:  cpu time    0.7420: real time    0.7438
  RMM-DIIS:  cpu time    3.2832: real time    3.2925
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8494: real time    0.8515
    MIXING:  cpu time    0.0217: real time    0.0218
    --------------------------------------------
      LOOP:  cpu time    6.1469: real time    6.1674

 eigenvalue-minimisations  :   177
 total energy-change (2. order) : 0.9284122E-07  (-0.1063006E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709291 magnetization 

 Broyden mixing:
  rms(total) = 0.20601E-03    rms(broyden)= 0.20510E-03
  rms(prec ) = 0.22987E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2738
  2.5033  0.7597  0.5583

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.22432175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39412905
  PAW double counting   =     16386.64388934   -16390.04846909
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43241879
  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     12(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7646: real time    0.7700
    SETDIJ:  cpu time    0.4673: real time    0.4689
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    2.5093: real time    2.5167
    ORTHCH:  cpu time    0.0190: real time    0.0190
       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    5.3736: real time    5.3923

 eigenvalue-minimisations  :   129
 total energy-change (2. order) : 0.1387925E-06  (-0.1578250E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709441 magnetization 

 Broyden mixing:
  rms(total) = 0.83482E-04    rms(broyden)= 0.81263E-04
  rms(prec ) = 0.89529E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2286
  2.2777  1.2739  0.8789  0.4840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.22308416
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39405617
  PAW double counting   =     16386.65665818   -16390.06125521
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43356607
  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     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7719
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7417: real time    0.7440
  RMM-DIIS:  cpu time    2.2445: real time    2.2507
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2391: real time    4.2547

 eigenvalue-minimisations  :   117
 total energy-change (2. order) : 0.2428351E-07  (-0.7087817E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709441 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.73331613
  -Hartree energ DENC   =    -33038.22047063
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39394416
  PAW double counting   =     16386.65382613   -16390.05845422
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43603650
  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


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




 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 -62.1594       5 -62.1577
       6 -62.2167       7 -62.2187       8 -62.1557       9 -62.1526      10 -62.2114
      11 -62.2141      12 -62.1571      13 -62.1588      14 -62.2089      15 -62.2173
      16 -82.9717      17 -82.9708      18 -82.9352      19 -82.9364      20 -82.9660
      21 -82.9669      22 -82.9299      23 -82.9319      24 -82.9728      25 -82.9714
      26 -82.9286      27 -82.9343
 
 
 
 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     -48.4885      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     -28.8834      2.00000
     11     -28.8781      2.00000
     12     -28.7741      2.00000
     13     -28.7696      2.00000
     14     -28.7665      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     -14.8544      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     -12.2807      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     -11.3178      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      -7.2166      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      -2.8163      0.00000
     84      -2.8105      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      -1.6569      0.00000
     98      -1.6540      0.00000
     99      -1.5712      0.00000
    100      -1.4660      0.00000
    101      -1.3160      0.00000
    102      -1.1889      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   0.026  -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    0.8482: real time    0.8507
    FORLOC:  cpu time    0.1437: real time    0.1441
    FORNL :  cpu time    3.5692: real time    3.5795
    STRESS:  cpu time   11.2025: real time   11.2340
    FORCOR:  cpu time    0.9021: real time    0.9047
    FORHAR:  cpu time    0.3164: real time    0.3175
    MIXING:  cpu time    0.0222: 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    7864.43610  7905.99468  6710.29133    47.98296   -19.45041   404.73729
  Hartree 11250.54068 11643.41292 10144.27452    73.17591   -57.66245   725.35198
  E(xc)    -741.38485  -743.56792  -741.59569    -0.17271     0.22512    -2.04129
  Local  -21224.35928-21724.04932-18970.13865  -126.31675    83.84216 -1190.99985
  n-local  -353.31666  -347.00847  -352.77636     0.53301    -0.60542     6.07967
  augment   305.53908   311.35455   306.13226     0.45446    -0.61102     5.34980
  Kinetic  2880.92610  2936.27430  2886.22100     4.35055    -5.73116    51.55213
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78016    -0.75056    -0.75290     0.00745     0.00681     0.02974
  in kB      -0.14517    -0.13967    -0.14010     0.00139     0.00127     0.00553
  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   0.210E-03 -.131E-03 0.358E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.202E-03 0.290E-03 0.351E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.559E-01 -.177E+01   0.445E-03 0.216E-03 0.710E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.201E-03 0.389E-05 -.898E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.103E-03 0.620E-04 0.365E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.670E-04 -.113E-03 0.144E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.120E-03 -.570E-04 -.107E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.167E-03 -.316E-05 -.569E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.953E-04 0.480E-04 0.377E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.930E-04 0.607E-04 -.922E-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   0.570E-04 0.112E-03 0.158E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.168E-04 0.814E-05 0.161E-03
   0.158E+02 -.268E+02 -.251E+03   -.456E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.440E-04 0.151E-03 0.477E-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   -.131E-03 -.615E-04 0.193E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.108E-03 0.154E-03 0.156E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.858E-04 0.250E-04 -.299E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.271E-04 0.134E-03 0.482E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.141E-04 -.177E-04 0.115E-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   -.481E-04 -.404E-04 -.537E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.735E-04 -.141E-04 0.163E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.435E-04 0.224E-04 0.508E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.351E-04 0.485E-04 -.488E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.393E-05 -.377E-05 0.161E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.435E-04 0.141E-04 0.113E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.386E+02 -.623E+01 -.467E+02   0.502E-03 0.120E-03 0.122E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.242E-03 -.145E-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   -.193E-03 0.229E-03 0.178E-03
 -----------------------------------------------------------------------------------------------
   0.172E+00 -.142E+01 0.287E+00   0.114E-12 0.341E-12 -.398E-12   -.172E+00 0.142E+01 -.292E+00   0.826E-03 0.111E-02 0.491E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001950     -0.002182     -0.011366
      9.43321     11.41925      9.27415         0.001952     -0.004643     -0.009583
     11.17089     10.08594     11.20853         0.001206     -0.001098     -0.002525
     10.78527      8.42036      8.15802        -0.003503     -0.004508      0.000775
      8.01872      8.65475     10.88428        -0.000441     -0.004859     -0.003628
      9.86849      6.77369     10.15149        -0.004332      0.002430      0.001380
      8.07026      8.11469      8.19945         0.000290     -0.001498      0.003511
     10.86514     11.27777      7.96453         0.000508      0.003852      0.003386
      8.00020     11.50185     10.58801         0.002843      0.003044     -0.000964
      8.16183     11.64147      7.87079         0.002946     -0.002412      0.004727
      9.95015     13.20856      9.68152        -0.006457     -0.000825     -0.004396
     12.55294      9.92499      9.84746        -0.002303      0.000052      0.006059
      9.73974     10.27033     12.51350         0.031044     -0.001315     -0.027186
     12.06613     11.59334     11.95741        -0.000869     -0.002501     -0.000411
     11.92096      8.63025     12.18368         0.001261      0.001709      0.002715
     11.54747      8.22380      7.30798         0.001100     -0.001678     -0.000924
      7.14898      8.59676     11.64736        -0.001555     -0.006856      0.003086
     10.13536      5.70649     10.51851        -0.000279     -0.003711     -0.005906
      7.27000      7.83882      7.40687        -0.006688      0.002257     -0.004598
     11.65402     11.33235      7.11781         0.001847      0.003865      0.000028
      7.09587     11.68680     11.28807         0.000481      0.002334      0.003653
      7.39607     11.81042      7.01634         0.001286      0.004950      0.000452
     10.24505     14.30657      9.91004        -0.002499      0.003303     -0.002720
     13.48117      9.83841      9.15970         0.003032     -0.002406      0.003169
      9.00598     10.38922     13.40169        -0.023805      0.007571      0.034627
     12.63335     12.48466     12.43570        -0.000849      0.002488      0.000371
     12.38988      7.76207     12.79289         0.005733      0.002636      0.006266
 -----------------------------------------------------------------------------------
    total drift:                                0.000353     -0.000106     -0.000310


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548942 eV

  energy  without entropy=     -215.53548942  energy(sigma->0) =     -215.53548942
 
 d Force =-0.2646715E-05[-0.143E-04, 0.896E-05]  d Energy =-0.2838868E-05 0.192E-06
 d Force = 0.1310520E+00[ 0.131E+00, 0.131E+00]  d Ewald  = 0.1310520E+00 0.753E-08


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


    POTLOK:  cpu time    1.2365: real time    1.2396


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


 Finite differences progress:
  Degree of freedom:   6/ 15
  Displacement:        1/  2
  Total:              11/ 30
    WAVPRE:  cpu time    0.3376: real time    0.3404
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2751: real time    0.2758
     LOOP+:  cpu time   53.6880: real time   53.8716


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


    POTLOK:  cpu time    0.7686: real time    0.7719
    SETDIJ:  cpu time    0.4681: real time    0.4693
     EDDAV:  cpu time    3.7570: real time    3.7661
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8644: real time    5.8802

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7085790E-05  (-0.2298092E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706201 magnetization 

 Broyden mixing:
  rms(total) = 0.16876E-02    rms(broyden)= 0.16862E-02
  rms(prec ) = 0.17396E-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   =    -33038.51888070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39247345
  PAW double counting   =     16386.66564637   -16390.07018262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37354104
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548236 eV

  energy without entropy =     -215.53548236  energy(sigma->0) =     -215.53548236


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7794: real time    0.7847
    SETDIJ:  cpu time    0.4668: real time    0.4680
    EDDIAG:  cpu time    0.7405: real time    0.7423
  RMM-DIIS:  cpu time    3.7130: real time    3.7220
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.5923: real time    6.6118

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2129811E-05  (-0.5220445E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705902 magnetization 

 Broyden mixing:
  rms(total) = 0.13852E-02    rms(broyden)= 0.13850E-02
  rms(prec ) = 0.14221E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0239
  1.0239

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.49082412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39168553
  PAW double counting   =     16386.40274016   -16389.80775633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40033191
  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     13(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7734: real time    0.7787
    SETDIJ:  cpu time    0.4671: real time    0.4683
    EDDIAG:  cpu time    0.7404: real time    0.7422
  RMM-DIIS:  cpu time    3.7263: real time    3.7354
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8517: real time    0.8537
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.5991: real time    6.6186

 eigenvalue-minimisations  :   200
 total energy-change (2. order) : 0.1132597E-05  (-0.3652047E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705649 magnetization 

 Broyden mixing:
  rms(total) = 0.76732E-03    rms(broyden)= 0.76706E-03
  rms(prec ) = 0.79470E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5571
  0.7147  2.3994

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.47565497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39085205
  PAW double counting   =     16386.20209210   -16389.60678699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41498773
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548336 eV

  energy without entropy =     -215.53548336  energy(sigma->0) =     -215.53548336


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7653: real time    0.7686
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7387: real time    0.7405
  RMM-DIIS:  cpu time    3.6495: real time    3.6584
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.5133: real time    6.5306

 eigenvalue-minimisations  :   198
 total energy-change (2. order) : 0.7941271E-06  (-0.3196950E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706692 magnetization 

 Broyden mixing:
  rms(total) = 0.33882E-03    rms(broyden)= 0.33824E-03
  rms(prec ) = 0.38006E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2799
  2.5182  0.7307  0.5909

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.45078456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39005862
  PAW double counting   =     16385.87038154   -16389.27546877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43867158
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548257 eV

  energy without entropy =     -215.53548257  energy(sigma->0) =     -215.53548257


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7620: real time    0.7674
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7384: real time    0.7402
  RMM-DIIS:  cpu time    2.8300: real time    2.8369
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8502: real time    0.8523
    MIXING:  cpu time    0.0219: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    5.6890: real time    5.7065

 eigenvalue-minimisations  :   149
 total energy-change (2. order) : 0.3385940E-06  (-0.4638654E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706280 magnetization 

 Broyden mixing:
  rms(total) = 0.14465E-03    rms(broyden)= 0.14338E-03
  rms(prec ) = 0.15808E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2168
  2.2968  1.1819  0.8968  0.4915

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.45361522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39018290
  PAW double counting   =     16385.84977800   -16389.25476862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43606147
  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     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7613: real time    0.7664
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7403: real time    0.7421
  RMM-DIIS:  cpu time    2.4069: real time    2.4128
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.3946: real time    4.4086

 eigenvalue-minimisations  :   128
 total energy-change (2. order) :-0.6966729E-07  (-0.1819557E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706280 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.97061666
  -Hartree energ DENC   =    -33038.45824884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39037583
  PAW double counting   =     16385.85947965   -16389.26440805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43168307
  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


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




 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):  -0.5947     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     -48.4713      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     -14.2607      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      -6.1457      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    0.8498: real time    0.8519
    FORLOC:  cpu time    0.1453: real time    0.1456
    FORNL :  cpu time    3.5732: real time    3.5819
    STRESS:  cpu time   11.2048: real time   11.2321
    FORCOR:  cpu time    0.9020: real time    0.9042
    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    7864.59030  7906.18877  6710.18034    47.99855   -19.47917   404.86948
  Hartree 11250.69108 11643.51204 10144.24026    73.17136   -57.66364   725.35966
  E(xc)    -741.38119  -743.56399  -741.59145    -0.17263     0.22508    -2.04105
  Local  -21224.69668-21724.33654-18970.02450  -126.32029    83.86492 -1191.09209
  n-local  -353.29269  -347.00176  -352.75695     0.53054    -0.60292     6.06335
  augment   305.53590   311.35375   306.13197     0.45443    -0.61108     5.34821
  Kinetic  2880.90998  2936.25763  2886.18549     4.34978    -5.73216    51.55320
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80461    -0.75140    -0.79614     0.01174     0.00104     0.06076
  in kB      -0.14972    -0.13982    -0.14815     0.00218     0.00019     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   0.872E+00 0.216E+01 0.688E+00   -.186E-03 0.502E-03 -.580E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   -.167E-03 -.362E-03 -.452E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.562E-01 -.178E+01   -.747E-03 0.987E-04 -.143E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.234E-03 0.300E-04 0.838E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.110E-03 -.461E-04 -.584E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.678E-04 0.933E-04 -.234E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.118E-03 0.889E-04 0.774E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.360E-03 0.367E-04 0.205E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.255E-03 -.296E-04 -.689E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.239E-03 -.833E-04 0.238E-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   -.112E-03 -.312E-03 -.262E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.891E-04 0.164E-04 -.173E-03
   0.162E+02 -.269E+02 -.251E+03   -.501E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.228E-03 -.552E-04 -.102E-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   0.145E-03 0.457E-04 -.410E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.152E-03 -.933E-04 -.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   -.105E-03 -.141E-04 -.183E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.124E-03 -.179E-03 -.829E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.295E-05 -.294E-04 -.219E-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   0.436E-04 0.735E-04 0.366E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.145E-03 0.440E-04 0.188E-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 0.347E-04 -.883E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.833E-04 -.606E-04 0.102E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.630E-05 -.740E-04 -.248E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.122E-06 0.662E-05 -.133E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.908E-03 0.850E-04 -.170E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.365E-03 0.237E-03 -.413E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.352E-03 -.320E-03 -.362E-03
 -----------------------------------------------------------------------------------------------
   0.219E+00 -.143E+01 0.296E+00   0.455E-12 0.227E-12 -.341E-12   -.218E+00 0.143E+01 -.286E+00   -.120E-02 -.268E-03 -.874E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001627     -0.001836     -0.011704
      9.43321     11.41925      9.27415         0.002200     -0.005076     -0.009774
     11.17089     10.08594     11.20853         0.002154     -0.001163     -0.008692
     10.78527      8.42036      8.15802        -0.003333     -0.004787      0.000396
      8.01872      8.65475     10.88428        -0.001669     -0.005154     -0.002774
      9.86849      6.77369     10.15149        -0.004285      0.001845      0.001507
      8.07026      8.11469      8.19945         0.000203     -0.001520      0.003461
     10.86514     11.27777      7.96453         0.000711      0.004022      0.002959
      8.00020     11.50185     10.58801         0.001580      0.003480     -0.000256
      8.16183     11.64147      7.87079         0.002920     -0.002400      0.004679
      9.95015     13.20856      9.68152        -0.006423     -0.000126     -0.004394
     12.55294      9.92499      9.84746         0.001076     -0.000366      0.003979
      9.73974     10.27033     12.51250        -0.018289      0.006586      0.039499
     12.06613     11.59334     11.95741         0.000011     -0.001905      0.000364
     11.92096      8.63025     12.18368         0.001815      0.001087      0.003633
     11.54747      8.22380      7.30798         0.000874     -0.001552     -0.000641
      7.14898      8.59676     11.64736        -0.000890     -0.006868      0.002323
     10.13536      5.70649     10.51851        -0.000358     -0.003289     -0.006084
      7.27000      7.83882      7.40687        -0.006426      0.002332     -0.004408
     11.65402     11.33235      7.11781         0.001603      0.003798      0.000315
      7.09587     11.68680     11.28807         0.001156      0.002203      0.002954
      7.39607     11.81042      7.01634         0.001546      0.004889      0.000684
     10.24505     14.30657      9.91004        -0.002585      0.002815     -0.002831
     13.48117      9.83841      9.15970         0.002771     -0.002375      0.003069
      9.00598     10.38922     13.40169         0.021424      0.000243     -0.024204
     12.63335     12.48466     12.43570        -0.001437      0.001972      0.000053
     12.38988      7.76207     12.79289         0.005277      0.003146      0.005886
 -----------------------------------------------------------------------------------
    total drift:                                0.000147      0.000039      0.000634


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548230 eV

  energy  without entropy=     -215.53548230  energy(sigma->0) =     -215.53548230
 
 d Force =-0.6156634E-05[-0.395E-04, 0.272E-04]  d Energy =-0.7127346E-05 0.971E-06
 d Force =-0.2373005E+00[-0.237E+00,-0.237E+00]  d Ewald  =-0.2373005E+00 0.504E-08


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


    POTLOK:  cpu time    1.2308: real time    1.2338


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


 Finite differences progress:
  Degree of freedom:   6/ 15
  Displacement:        2/  2
  Total:              12/ 30
    WAVPRE:  cpu time    0.3372: real time    0.3399
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2750: real time    0.2757
     LOOP+:  cpu time   55.0186: real time   55.1719


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


    POTLOK:  cpu time    0.7627: real time    0.7660
    SETDIJ:  cpu time    0.4685: real time    0.4696
     EDDAV:  cpu time    3.7520: real time    3.7612
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0198: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    5.8538: real time    5.8696

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.6723272E-05  (-0.1082752E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708990 magnetization 

 Broyden mixing:
  rms(total) = 0.11003E-02    rms(broyden)= 0.10994E-02
  rms(prec ) = 0.11316E-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   =    -33038.21216301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39154776
  PAW double counting   =     16385.84298556   -16389.24808293
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48236944
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548895 eV

  energy without entropy =     -215.53548895  energy(sigma->0) =     -215.53548895


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7625: real time    0.7679
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7415: real time    0.7434
  RMM-DIIS:  cpu time    3.7967: real time    3.8060
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8513: real time    0.8533
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.6599: real time    6.6797

 eigenvalue-minimisations  :   203
 total energy-change (2. order) :-0.1481178E-05  (-0.2127880E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708650 magnetization 

 Broyden mixing:
  rms(total) = 0.91193E-03    rms(broyden)= 0.91169E-03
  rms(prec ) = 0.93204E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0448
  1.0448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.24059149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39222160
  PAW double counting   =     16386.03396669   -16389.43827403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45540632
  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     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7640: real time    0.7700
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    3.4966: real time    3.5052
    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    0.8522
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.3604: real time    6.3800

 eigenvalue-minimisations  :   190
 total energy-change (2. order) : 0.1658882E-06  (-0.1519088E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709714 magnetization 

 Broyden mixing:
  rms(total) = 0.52505E-03    rms(broyden)= 0.52468E-03
  rms(prec ) = 0.53829E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6038
  0.7209  2.4866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.25019232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39289975
  PAW double counting   =     16386.18295410   -16389.58779431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44595060
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549027 eV

  energy without entropy =     -215.53549027  energy(sigma->0) =     -215.53549027


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7673: real time    0.7728
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7418: real time    0.7437
  RMM-DIIS:  cpu time    3.3084: real time    3.3165
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0216: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    6.1774: real time    6.1961

 eigenvalue-minimisations  :   185
 total energy-change (2. order) :-0.2597699E-06  (-0.1062118E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707800 magnetization 

 Broyden mixing:
  rms(total) = 0.17773E-03    rms(broyden)= 0.17667E-03
  rms(prec ) = 0.19608E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3062
  2.4619  0.7283  0.7283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.27734220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39355130
  PAW double counting   =     16386.45916398   -16389.86320624
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42025048
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549053 eV

  energy without entropy =     -215.53549053  energy(sigma->0) =     -215.53549053


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7654: real time    0.7704
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7413: real time    0.7431
  RMM-DIIS:  cpu time    2.5515: real time    2.5577
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8506: real time    0.8526
    MIXING:  cpu time    0.0219: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    5.4177: real time    5.4341

 eigenvalue-minimisations  :   126
 total energy-change (2. order) : 0.1174740E-06  (-0.1676198E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709214 magnetization 

 Broyden mixing:
  rms(total) = 0.97063E-04    rms(broyden)= 0.95161E-04
  rms(prec ) = 0.10317E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2399
  2.2544  1.3517  0.8357  0.5178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.26909370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39338406
  PAW double counting   =     16386.45136042   -16389.85588179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42785251
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549041 eV

  energy without entropy =     -215.53549041  energy(sigma->0) =     -215.53549041


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7708
    SETDIJ:  cpu time    0.4671: real time    0.4683
    EDDIAG:  cpu time    0.7417: real time    0.7435
  RMM-DIIS:  cpu time    2.4165: real time    2.4223
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.4101: real time    4.4240

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.3305104E-07  (-0.6818055E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709214 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77420760
  -Hartree energ DENC   =    -33038.26836218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39326844
  PAW double counting   =     16386.45239742   -16389.85681716
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42857009
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549044 eV

  energy without entropy =     -215.53549044  energy(sigma->0) =     -215.53549044


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




 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 :  -6.0215     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     -48.3140      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    0.8478: real time    0.8499
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    3.5730: real time    3.5817
    STRESS:  cpu time   11.2062: real time   11.2335
    FORCOR:  cpu time    0.9029: real time    0.9051
    FORHAR:  cpu time    0.3170: real time    0.3178
    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 11250.66595 11643.40996 10144.20424    73.18636   -57.67893   725.36762
  E(xc)    -741.38447  -743.56703  -741.59472    -0.17279     0.22522    -2.04122
  Local  -21224.60008-21724.08686-18969.96200  -126.34743    83.86064 -1191.07498
  n-local  -353.30803  -347.01517  -352.77081     0.52876    -0.60769     6.07023
  augment   305.53775   311.35540   306.13236     0.45465    -0.61077     5.34914
  Kinetic  2880.92908  2936.27110  2886.20787     4.35629    -5.73133    51.55539
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78850    -0.73852    -0.76936     0.01701     0.01180     0.04943
  in kB      -0.14673    -0.13743    -0.14317     0.00317     0.00220     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   0.146E-03 -.314E-03 0.199E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.236E-03 0.276E-03 0.197E-03
   -.467E+03 -.397E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.541E-01 -.178E+01   0.829E-03 -.397E-04 0.776E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.152E-03 -.178E-04 -.385E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.534E-04 0.233E-05 0.228E-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 -.610E-04 0.868E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.715E-04 -.574E-04 -.610E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.260E-03 0.113E-04 -.781E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.104E-03 0.329E-04 0.303E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.124E-03 0.365E-04 -.137E-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   0.183E-03 0.227E-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   0.214E-03 0.883E-04 0.142E-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 0.703E-04 0.313E-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   0.304E-03 0.175E-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   0.966E-04 0.122E-03 0.203E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.110E-03 -.790E-05 0.241E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.658E-05 0.301E-04 0.289E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.312E-04 -.462E-04 0.731E-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   -.490E-04 -.629E-04 -.384E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.181E-03 0.258E-04 0.355E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.136E-04 0.218E-04 0.330E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.666E-04 0.312E-04 -.757E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.245E-03 0.119E-03 0.240E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.148E-03 0.159E-03 0.229E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.667E-03 0.294E-04 -.121E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   0.172E-03 -.161E-03 0.141E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.331E-04 0.276E-03 0.147E-03
 -----------------------------------------------------------------------------------------------
   0.179E+00 -.140E+01 0.298E+00   0.341E-12 0.114E-12 -.398E-12   -.182E+00 0.140E+01 -.302E+00   0.370E-02 0.966E-03 0.386E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001774     -0.001856     -0.011240
      9.43321     11.41925      9.27415         0.002054     -0.004539     -0.009741
     11.17089     10.08594     11.20853         0.005070     -0.000028     -0.004836
     10.78527      8.42036      8.15802        -0.003504     -0.004652      0.000646
      8.01872      8.65475     10.88428        -0.001082     -0.005018     -0.003190
      9.86849      6.77369     10.15149        -0.004316      0.002255      0.001459
      8.07026      8.11469      8.19945         0.000353     -0.001507      0.003474
     10.86514     11.27777      7.96453         0.000519      0.003927      0.003423
      8.00020     11.50185     10.58801         0.002362      0.003238     -0.000577
      8.16183     11.64147      7.87079         0.002937     -0.002522      0.004748
      9.95015     13.20856      9.68152        -0.006484     -0.000888     -0.004377
     12.55294      9.92499      9.84746        -0.000992     -0.000406      0.004740
      9.73974     10.27033     12.51300         0.007211      0.003206      0.005709
     12.06663     11.59334     11.95741        -0.016577     -0.021605     -0.009989
     11.92096      8.63025     12.18368         0.001045      0.001740      0.003058
     11.54747      8.22380      7.30798         0.001049     -0.001633     -0.000840
      7.14898      8.59676     11.64736        -0.001197     -0.006853      0.002702
     10.13536      5.70649     10.51851        -0.000304     -0.003609     -0.005959
      7.27000      7.83882      7.40687        -0.006665      0.002272     -0.004543
     11.65402     11.33235      7.11781         0.001857      0.003842      0.000011
      7.09587     11.68680     11.28807         0.000722      0.002289      0.003333
      7.39607     11.81042      7.01634         0.001308      0.004991      0.000458
     10.24505     14.30657      9.91004        -0.002479      0.003336     -0.002716
     13.48117      9.83841      9.15970         0.003055     -0.002363      0.003119
      9.00598     10.38922     13.40169        -0.001438      0.003798      0.005396
     12.63335     12.48466     12.43570         0.011683      0.019830      0.009644
     12.38988      7.76207     12.79289         0.005586      0.002755      0.006086
 -----------------------------------------------------------------------------------
    total drift:                                0.000259     -0.000053     -0.000351


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549044 eV

  energy  without entropy=     -215.53549044  energy(sigma->0) =     -215.53549044
 
 d Force = 0.7160549E-05[-0.543E-05, 0.198E-04]  d Energy = 0.8144241E-05-0.984E-06
 d Force = 0.1964091E+00[ 0.196E+00, 0.196E+00]  d Ewald  = 0.1964091E+00 0.304E-08


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


    POTLOK:  cpu time    1.2348: real time    1.2378


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


 Finite differences progress:
  Degree of freedom:   7/ 15
  Displacement:        1/  2
  Total:              13/ 30
    WAVPRE:  cpu time    0.3374: real time    0.3406
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2749: real time    0.2755
     LOOP+:  cpu time   54.2444: real time   54.4023


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


    POTLOK:  cpu time    0.7658: real time    0.7696
    SETDIJ:  cpu time    0.4686: real time    0.4697
     EDDAV:  cpu time    3.7541: real time    3.7633
       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    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8596: real time    5.8758

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.1884546E-06  (-0.2040139E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706448 magnetization 

 Broyden mixing:
  rms(total) = 0.13442E-02    rms(broyden)= 0.13434E-02
  rms(prec ) = 0.13831E-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   =    -33038.46086144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39239870
  PAW double counting   =     16386.46794317   -16389.87228393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39071316
  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     15(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7752: real time    0.7803
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7422: real time    0.7440
  RMM-DIIS:  cpu time    3.6672: real time    3.6762
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8537: real time    0.8558
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5451: real time    6.5643

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1053799E-05  (-0.2699303E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707215 magnetization 

 Broyden mixing:
  rms(total) = 0.99335E-03    rms(broyden)= 0.99312E-03
  rms(prec ) = 0.10181E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4331
  1.4331

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.43455575
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39187918
  PAW double counting   =     16386.34376147   -16389.74901831
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41558431
  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     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7739: real time    0.7787
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7389: real time    0.7407
  RMM-DIIS:  cpu time    3.3528: real time    3.3610
    ORTHCH:  cpu time    0.0189: real time    0.0189
       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    6.2241: real time    6.2423

 eigenvalue-minimisations  :   187
 total energy-change (2. order) : 0.2308043E-06  (-0.2778700E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705247 magnetization 

 Broyden mixing:
  rms(total) = 0.52392E-03    rms(broyden)= 0.52353E-03
  rms(prec ) = 0.55015E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5530
  0.6949  2.4112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.42624013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39115499
  PAW double counting   =     16386.21332244   -16389.61781765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42393714
  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     15(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7663: real time    0.7715
    SETDIJ:  cpu time    0.4666: real time    0.4678
    EDDIAG:  cpu time    0.7416: real time    0.7434
  RMM-DIIS:  cpu time    3.1671: real time    3.1749
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0216: real time    0.0217
    --------------------------------------------
      LOOP:  cpu time    6.0339: real time    6.0519

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.5513430E-06  (-0.9258054E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707735 magnetization 

 Broyden mixing:
  rms(total) = 0.20228E-03    rms(broyden)= 0.20137E-03
  rms(prec ) = 0.22503E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2686
  2.3357  0.8631  0.6069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.40247643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39083267
  PAW double counting   =     16386.05581909   -16389.46146855
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44622373
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549049 eV

  energy without entropy =     -215.53549049  energy(sigma->0) =     -215.53549049


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7636: real time    0.7687
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7402: real time    0.7421
  RMM-DIIS:  cpu time    2.5079: real time    2.5140
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4983: real time    4.5125

 eigenvalue-minimisations  :   130
 total energy-change (2. order) : 0.2593879E-07  (-0.2022858E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707735 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92964093
  -Hartree energ DENC   =    -33038.40947305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39097215
  PAW double counting   =     16386.05813526   -16389.46333739
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43981388
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549047 eV

  energy without entropy =     -215.53549047  energy(sigma->0) =     -215.53549047


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




 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 :  -6.0217     XC(G=0):  -0.5944     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      2.00000
      2     -48.4737      2.00000
      3     -48.4713      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     -11.0372      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      -9.9672      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      -1.1892      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   0.240   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    0.8504: real time    0.8524
    FORLOC:  cpu time    0.1444: real time    0.1447
    FORNL :  cpu time    3.5738: real time    3.5825
    STRESS:  cpu time   11.2038: real time   11.2311
    FORCOR:  cpu time    0.9017: real time    0.9039
    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    7864.49357  7906.12805  6710.29681    47.97019   -19.48423   404.78339
  Hartree 11250.56586 11643.51905 10144.30481    73.16335   -57.64589   725.34777
  E(xc)    -741.38147  -743.56478  -741.59233    -0.17255     0.22498    -2.04112
  Local  -21224.45590-21724.30350-18970.19517  -126.29215    83.84500 -1191.02072
  n-local  -353.30131  -346.99545  -352.76279     0.53474    -0.60065     6.07277
  augment   305.53734   311.35287   306.13198     0.45415    -0.61140     5.34878
  Kinetic  2880.90674  2936.26071  2886.19914     4.34383    -5.73218    51.54967
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79647    -0.76436    -0.77885     0.00156    -0.00436     0.04055
  in kB      -0.14821    -0.14224    -0.14493     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   0.248E-03 0.403E-03 0.474E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.128E-03 -.481E-03 0.512E-03
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.581E-01 -.178E+01   -.168E-02 0.415E-03 -.512E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.500E-04 0.928E-05 -.540E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.428E-04 0.660E-04 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   0.485E-05 -.591E-04 0.641E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.905E-04 -.459E-04 -.652E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.846E-04 -.837E-04 -.586E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.661E-04 -.562E-04 0.701E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.775E-04 0.743E-04 -.635E-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   -.243E-03 -.999E-04 -.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   -.794E-03 -.199E-03 0.202E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.168E-03 -.244E-03 -.560E-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   -.188E-02 -.147E-02 -.879E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.663E-03 0.360E-03 -.551E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.735E-04 0.325E-04 0.130E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.116E-03 0.107E-03 0.674E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.440E-04 0.113E-03 0.741E-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   -.431E-05 0.212E-04 0.407E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.156E-03 -.118E-03 -.134E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.359E-05 -.969E-04 0.442E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.132E-04 0.375E-04 -.103E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.510E-03 -.118E-03 -.335E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.490E-03 -.363E-03 -.268E-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 -.248E-03 -.836E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.221E-03 0.125E-02 0.592E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.461E-03 -.143E-03 -.248E-03
 -----------------------------------------------------------------------------------------------
   0.215E+00 -.144E+01 0.281E+00   0.284E-12 0.114E-12 -.512E-12   -.207E+00 0.144E+01 -.279E+00   -.724E-02 -.937E-03 -.174E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001827     -0.002146     -0.011841
      9.43321     11.41925      9.27415         0.002063     -0.005165     -0.009643
     11.17089     10.08594     11.20853        -0.001492     -0.002025     -0.006473
     10.78527      8.42036      8.15802        -0.003349     -0.004659      0.000560
      8.01872      8.65475     10.88428        -0.001091     -0.005009     -0.003142
      9.86849      6.77369     10.15149        -0.004319      0.002032      0.001457
      8.07026      8.11469      8.19945         0.000143     -0.001520      0.003537
     10.86514     11.27777      7.96453         0.000680      0.003935      0.002955
      8.00020     11.50185     10.58801         0.001992      0.003283     -0.000577
      8.16183     11.64147      7.87079         0.002911     -0.002313      0.004679
      9.95015     13.20856      9.68152        -0.006410     -0.000128     -0.004378
     12.55294      9.92499      9.84746        -0.000252      0.000054      0.005330
      9.73974     10.27033     12.51300         0.005473      0.002065      0.006628
     12.06563     11.59334     11.95741         0.015684      0.017097      0.009957
     11.92096      8.63025     12.18368         0.001971      0.001078      0.003314
     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     -0.006010
      7.27000      7.83882      7.40687        -0.006490      0.002305     -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      0.004848      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        -0.000738      0.004008      0.004808
     12.63335     12.48466     12.43570        -0.013925     -0.015314     -0.009194
     12.38988      7.76207     12.79289         0.005423      0.003018      0.006062
 -----------------------------------------------------------------------------------
    total drift:                                0.000715      0.000259      0.000166


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549047 eV

  energy  without entropy=     -215.53549047  energy(sigma->0) =     -215.53549047
 
 d Force = 0.4465184E-06[-0.157E-04, 0.166E-04]  d Energy = 0.2420711E-07 0.422E-06
 d Force =-0.1554334E+00[-0.155E+00,-0.155E+00]  d Ewald  =-0.1554333E+00-0.292E-07


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


    POTLOK:  cpu time    1.2306: real time    1.2336


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


 Finite differences progress:
  Degree of freedom:   7/ 15
  Displacement:        2/  2
  Total:              14/ 30
    WAVPRE:  cpu time    0.3396: real time    0.3421
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2747: real time    0.2753
     LOOP+:  cpu time   48.5233: real time   48.6626


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


    POTLOK:  cpu time    0.7664: real time    0.7687
    SETDIJ:  cpu time    0.4680: real time    0.4691
     EDDAV:  cpu time    3.7537: real time    3.7628
       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    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8575: real time    5.8722

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5517632E-05  (-0.1191727E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709837 magnetization 

 Broyden mixing:
  rms(total) = 0.14696E-02    rms(broyden)= 0.14688E-02
  rms(prec ) = 0.15144E-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   =    -33038.22662828
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39208233
  PAW double counting   =     16386.04489056   -16389.45013124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48660523
  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     16(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7736
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7416: real time    0.7435
  RMM-DIIS:  cpu time    3.5940: real time    3.6028
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.4649: real time    6.4841

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.1026205E-05  (-0.2609623E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709227 magnetization 

 Broyden mixing:
  rms(total) = 0.11248E-02    rms(broyden)= 0.11246E-02
  rms(prec ) = 0.11541E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1671
  1.1671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.25940752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39285243
  PAW double counting   =     16386.26101275   -16389.66502498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45582555
  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     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7694: real time    0.7750
    SETDIJ:  cpu time    0.4679: real time    0.4691
    EDDIAG:  cpu time    0.7434: real time    0.7452
  RMM-DIIS:  cpu time    3.4775: real time    3.4860
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: 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    6.3505: real time    6.3697

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.6056289E-06  (-0.3060616E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710876 magnetization 

 Broyden mixing:
  rms(total) = 0.72721E-03    rms(broyden)= 0.72693E-03
  rms(prec ) = 0.75583E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4270
  0.6537  2.2004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.26931619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39363487
  PAW double counting   =     16386.38228874   -16389.78688925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44611044
  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     16(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7638: real time    0.7688
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7425: real time    0.7443
  RMM-DIIS:  cpu time    3.3999: real time    3.4082
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8527: real time    0.8548
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2671: real time    6.2855

 eigenvalue-minimisations  :   186
 total energy-change (2. order) : 0.2784072E-06  (-0.1602715E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708818 magnetization 

 Broyden mixing:
  rms(total) = 0.25696E-03    rms(broyden)= 0.25624E-03
  rms(prec ) = 0.29038E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2457
  2.3149  0.8692  0.5531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.29494382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39417012
  PAW double counting   =     16386.56290769   -16389.96647865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42204734
  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


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7688
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7437: real time    0.7455
  RMM-DIIS:  cpu time    2.7345: real time    2.7411
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8495: real time    0.8516
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.6025: real time    5.6166

 eigenvalue-minimisations  :   138
 total energy-change (2. order) : 0.2287888E-06  (-0.3478352E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709747 magnetization 

 Broyden mixing:
  rms(total) = 0.12377E-03    rms(broyden)= 0.12228E-03
  rms(prec ) = 0.13334E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2121
  2.2506  1.3508  0.7593  0.4875

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.29094329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39403394
  PAW double counting   =     16386.58260601   -16389.98642421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42566422
  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


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7638: real time    0.7690
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7422: real time    0.7441
  RMM-DIIS:  cpu time    2.2930: real time    2.2986
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2858: real time    4.2996

 eigenvalue-minimisations  :   116
 total energy-change (2. order) : 0.5718175E-07  (-0.4997306E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709747 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79252136
  -Hartree energ DENC   =    -33038.28998632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39395304
  PAW double counting   =     16386.59582461   -16389.99967672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42650632
  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 :  -6.0210     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     -11.5889      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      -1.1885      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   0.283   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    0.8496: real time    0.8517
    FORLOC:  cpu time    0.1452: real time    0.1456
    FORNL :  cpu time    3.5745: real time    3.5832
    STRESS:  cpu time   11.2625: real time   11.2900
    FORCOR:  cpu time    0.9030: real time    0.9052
    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    7864.47421  7906.11274  6710.19437    48.03215   -19.42869   404.82286
  Hartree 11250.57693 11643.50469 10144.22539    73.17951   -57.65807   725.34253
  E(xc)    -741.38489  -743.56814  -741.59548    -0.17266     0.22511    -2.04106
  Local  -21224.43832-21724.24317-18969.99959  -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  2886.21052     4.35680    -5.72598    51.55486
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78289    -0.73279    -0.76751     0.02261     0.01496     0.05278
  in kB      -0.14568    -0.13636    -0.14282     0.00421     0.00278     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   -.971E-04 -.528E-03 -.638E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.154E-03 0.746E-03 0.646E-04
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.503E-01 -.178E+01   0.834E-03 0.342E-03 0.677E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.173E-03 -.390E-04 -.152E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.162E-03 -.159E-04 0.165E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.313E-04 -.232E-03 0.487E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.185E-03 -.106E-03 -.181E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.246E-03 0.952E-04 -.688E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.810E-04 0.113E-03 0.203E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.114E-03 0.587E-04 -.134E-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   0.266E-03 0.317E-03 0.233E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   0.257E-03 0.235E-03 0.103E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.125E-03 0.233E-03 0.218E-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   0.453E-03 0.524E-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   0.172E-03 0.155E-03 0.148E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.727E-04 -.363E-04 -.883E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.108E-03 -.312E-04 0.731E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.301E-04 -.148E-03 -.207E-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   -.885E-04 -.837E-04 -.850E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.166E-03 0.121E-03 0.310E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.239E-05 0.119E-03 0.132E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.691E-04 0.370E-04 -.813E-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 0.148E-03 0.396E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.125E-03 0.334E-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 0.863E-04
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   -.670E-04 -.243E-03 -.170E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.118E-03 0.254E-03 0.863E-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 0.214E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001634     -0.001812     -0.011432
      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      0.002091      0.001405
      8.07026      8.11469      8.19945         0.000351     -0.001568      0.003612
     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         0.002973     -0.002437      0.004750
      9.95015     13.20856      9.68152        -0.006566     -0.000939     -0.004488
     12.55294      9.92499      9.84746        -0.000943     -0.000218      0.006037
      9.73974     10.27033     12.51300         0.007218      0.002326      0.005937
     12.06613     11.59384     11.95741        -0.019834     -0.036699     -0.016394
     11.92096      8.63025     12.18368         0.001437      0.003290      0.002800
     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     -0.003459     -0.005977
      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         0.000711      0.002327      0.003360
      7.39607     11.81042      7.01634         0.001352      0.004962      0.000493
     10.24505     14.30657      9.91004        -0.002471      0.003405     -0.002726
     13.48117      9.83841      9.15970         0.003224     -0.002420      0.002726
      9.00598     10.38922     13.40169        -0.001510      0.003996      0.005459
     12.63335     12.48466     12.43570         0.016525      0.031730      0.015132
     12.38988      7.76207     12.79289         0.005647      0.002074      0.006336
 -----------------------------------------------------------------------------------
    total drift:                                0.000124     -0.000210      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 =-0.5938055E-05[-0.283E-04, 0.164E-04]  d Energy =-0.5635495E-05-0.303E-06
 d Force = 0.1371196E+00[ 0.137E+00, 0.137E+00]  d Ewald  = 0.1371196E+00-0.952E-08


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


    POTLOK:  cpu time    1.2365: real time    1.2395


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


 Finite differences progress:
  Degree of freedom:   8/ 15
  Displacement:        1/  2
  Total:              15/ 30
    WAVPRE:  cpu time    0.3376: real time    0.3403
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2751: real time    0.2758
     LOOP+:  cpu time   54.2567: real time   54.4094


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


    POTLOK:  cpu time    0.7597: real time    0.7828
    SETDIJ:  cpu time    0.4678: real time    0.4690
     EDDAV:  cpu time    3.7442: real time    3.7533
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8518: real time    0.8539
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.8435: real time    5.8791

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2549863E-05  (-0.2278170E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705486 magnetization 

 Broyden mixing:
  rms(total) = 0.18545E-02    rms(broyden)= 0.18533E-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   =    -33038.46558013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39269360
  PAW double counting   =     16386.60726248   -16390.01101593
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36865171
  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     17(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7780: real time    0.7833
    SETDIJ:  cpu time    0.4668: real time    0.4680
    EDDIAG:  cpu time    0.7352: real time    0.7370
  RMM-DIIS:  cpu time    3.6745: real time    3.6834
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8517
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5438: real time    6.5631

 eigenvalue-minimisations  :   200
 total energy-change (2. order) :-0.9910291E-06  (-0.4451135E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706668 magnetization 

 Broyden mixing:
  rms(total) = 0.14167E-02    rms(broyden)= 0.14165E-02
  rms(prec ) = 0.14573E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1660
  1.1660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.42380461
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39172345
  PAW double counting   =     16386.36849288   -16389.77398756
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40771684
  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     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7784: real time    0.7821
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7350: real time    0.7368
  RMM-DIIS:  cpu time    3.4477: real time    3.4561
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.3183: real time    6.3355

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.7162416E-06  (-0.5474293E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704319 magnetization 

 Broyden mixing:
  rms(total) = 0.97686E-03    rms(broyden)= 0.97664E-03
  rms(prec ) = 0.10180E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4266
  2.2660  0.5872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.41394070
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39079028
  PAW double counting   =     16386.21652290   -16389.62124775
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41741669
  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     17(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7683: real time    0.7735
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7346: real time    0.7364
  RMM-DIIS:  cpu time    3.3967: real time    3.4050
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0213: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.2575: real time    6.2761

 eigenvalue-minimisations  :   189
 total energy-change (2. order) : 0.9485339E-06  (-0.2735225E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706719 magnetization 

 Broyden mixing:
  rms(total) = 0.29464E-03    rms(broyden)= 0.29400E-03
  rms(prec ) = 0.32975E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2478
  2.3237  0.8806  0.5392

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.38200230
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39003296
  PAW double counting   =     16385.97000312   -16389.37599808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44732672
  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     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7657: real time    0.7705
    SETDIJ:  cpu time    0.4670: real time    0.4681
    EDDIAG:  cpu time    0.7348: real time    0.7366
  RMM-DIIS:  cpu time    2.8680: real time    2.8749
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8487: real time    0.8508
    MIXING:  cpu time    0.0220: real time    0.0221
    --------------------------------------------
      LOOP:  cpu time    5.7254: real time    5.7423

 eigenvalue-minimisations  :   150
 total energy-change (2. order) : 0.2953639E-06  (-0.5122632E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705919 magnetization 

 Broyden mixing:
  rms(total) = 0.15845E-03    rms(broyden)= 0.15728E-03
  rms(prec ) = 0.17063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2158
  2.1718  1.4614  0.7402  0.4897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.38623905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39025642
  PAW double counting   =     16385.94159403   -16389.34743727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44346484
  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     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7642: real time    0.7695
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7337: real time    0.7355
  RMM-DIIS:  cpu time    2.2966: real time    2.3022
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2806: real time    4.2945

 eigenvalue-minimisations  :   118
 total energy-change (2. order) : 0.3959940E-07  (-0.8956379E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705919 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.91141873
  -Hartree energ DENC   =    -33038.38819808
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39037296
  PAW double counting   =     16385.92207981   -16389.32784814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44169722
  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      -1.1897      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   0.212   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    0.8488: real time    0.8509
    FORLOC:  cpu time    0.1443: real time    0.1446
    FORNL :  cpu time    3.5723: real time    3.5810
    STRESS:  cpu time   11.1999: real time   11.2272
    FORCOR:  cpu time    0.9025: real time    0.9047
    FORHAR:  cpu time    0.3177: 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    7864.55212  7906.07057  6710.27752    47.94938   -19.50089   404.78397
  Hartree 11250.65549 11643.42324 10144.28816    73.16802   -57.66781   725.37029
  E(xc)    -741.38116  -743.56378  -741.59168    -0.17268     0.22510    -2.04128
  Local  -21224.61801-21724.14530-18970.16209  -126.28330    83.88452 -1191.04909
  n-local  -353.29601  -346.99180  -352.75928     0.53823    -0.59876     6.07552
  augment   305.53702   311.35308   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      -0.80178    -0.76945    -0.78105    -0.00335    -0.00704     0.03765
  in kB      -0.14920    -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   0.219E-03 0.694E-03 0.140E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.136E-03 -.109E-02 -.539E-04
   -.467E+03 -.395E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.616E-01 -.178E+01   -.819E-03 -.759E-03 -.842E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.233E-03 0.577E-04 0.257E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.260E-03 0.948E-05 -.233E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.257E-04 0.366E-03 -.601E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.294E-03 0.158E-03 0.283E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.262E-03 -.149E-03 0.886E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.996E-04 -.170E-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   0.137E-03 -.967E-04 0.157E-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 -.402E-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   -.238E-03 -.318E-03 -.112E-03
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.134E-03 -.338E-03 -.223E-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   -.293E-03 -.594E-03 -.279E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.131E-03 -.219E-03 -.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   -.663E-04 0.520E-04 0.153E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.149E-03 0.249E-04 -.660E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.748E-04 0.216E-03 0.573E-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 0.105E-03 0.120E-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 -.283E-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   0.789E-04 -.546E-04 0.880E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.508E-03 -.166E-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   -.842E-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   -.283E-03 -.420E-03 -.663E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.295E+02 -.465E+02 -.249E+02   0.181E-03 0.519E-05 0.121E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.765E-04 -.290E-03 -.582E-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 -.415E-02 -.209E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001952     -0.002212     -0.011662
      9.43321     11.41925      9.27415         0.002269     -0.005112     -0.009448
     11.17089     10.08594     11.20853         0.000545     -0.004982     -0.006650
     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      0.002206      0.001478
      8.07026      8.11469      8.19945         0.000183     -0.001446      0.003406
     10.86514     11.27777      7.96453         0.000629      0.004047      0.003008
      8.00020     11.50185     10.58801         0.002039      0.003385     -0.000599
      8.16183     11.64147      7.87079         0.002899     -0.002393      0.004670
      9.95015     13.20856      9.68152        -0.006318     -0.000076     -0.004295
     12.55294      9.92499      9.84746        -0.000237     -0.000119      0.004000
      9.73974     10.27033     12.51300         0.005448      0.002965      0.006496
     12.06613     11.59284     11.95741         0.018870      0.032195      0.016303
     11.92096      8.63025     12.18368         0.001666     -0.000574      0.003619
     11.54747      8.22380      7.30798         0.000988     -0.001611     -0.000788
      7.14898      8.59676     11.64736        -0.001218     -0.006853      0.002693
     10.13536      5.70649     10.51851        -0.000341     -0.003559     -0.006011
      7.27000      7.83882      7.40687        -0.006524      0.002263     -0.004459
     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      0.004887      0.000618
     10.24505     14.30657      9.91004        -0.002601      0.002766     -0.002812
     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        -0.018750     -0.027152     -0.014630
     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 = 0.2252284E-05[-0.322E-04, 0.367E-04]  d Energy = 0.1598335E-05 0.654E-06
 d Force =-0.1188974E+00[-0.119E+00,-0.119E+00]  d Ewald  =-0.1188974E+00-0.306E-08


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


    POTLOK:  cpu time    1.2318: real time    1.2348


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


 Finite differences progress:
  Degree of freedom:   8/ 15
  Displacement:        2/  2
  Total:              16/ 30
    WAVPRE:  cpu time    0.3370: real time    0.3393
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2740: real time    0.2751
     LOOP+:  cpu time   54.3279: real time   54.4996


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


    POTLOK:  cpu time    0.7622: real time    0.7660
    SETDIJ:  cpu time    0.4679: real time    0.4694
     EDDAV:  cpu time    3.7430: real time    3.7537
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8497: real time    0.8521
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8429: real time    5.8614

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.4610705E-05  (-0.1163196E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709109 magnetization 

 Broyden mixing:
  rms(total) = 0.13868E-02    rms(broyden)= 0.13860E-02
  rms(prec ) = 0.14289E-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   =    -33038.20870687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39136160
  PAW double counting   =     16385.90357436   -16389.30947241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48751658
  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     18(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7637: real time    0.7691
    SETDIJ:  cpu time    0.4680: real time    0.4695
    EDDIAG:  cpu time    0.7343: real time    0.7365
  RMM-DIIS:  cpu time    3.6279: real time    3.6379
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8514
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.4825: real time    6.5042

 eigenvalue-minimisations  :   199
 total energy-change (2. order) :-0.1226737E-05  (-0.2401774E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708135 magnetization 

 Broyden mixing:
  rms(total) = 0.10612E-02    rms(broyden)= 0.10610E-02
  rms(prec ) = 0.10883E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2093
  1.2093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.24124383
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39207735
  PAW double counting   =     16386.09782365   -16389.50237467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45704362
  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     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7722: real time    0.7746
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7345: real time    0.7367
  RMM-DIIS:  cpu time    3.4335: real time    3.4431
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0214: real time    0.0214
    --------------------------------------------
      LOOP:  cpu time    6.2974: real time    6.3151

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.3997229E-06  (-0.2799267E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710120 magnetization 

 Broyden mixing:
  rms(total) = 0.67029E-03    rms(broyden)= 0.66999E-03
  rms(prec ) = 0.69743E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4638
  0.6513  2.2764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.24863057
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39281219
  PAW double counting   =     16386.21331033   -16389.61858341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44966925
  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     18(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7664: real time    0.7717
    SETDIJ:  cpu time    0.4675: real time    0.4690
    EDDIAG:  cpu time    0.7346: real time    0.7364
  RMM-DIIS:  cpu time    3.3962: real time    3.4058
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8517
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.2542: real time    6.2750

 eigenvalue-minimisations  :   183
 total energy-change (2. order) : 0.1055050E-06  (-0.1387591E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707829 magnetization 

 Broyden mixing:
  rms(total) = 0.23689E-03    rms(broyden)= 0.23611E-03
  rms(prec ) = 0.26638E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2498
  2.3276  0.8579  0.5638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.27441411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39330885
  PAW double counting   =     16386.39128973   -16389.79544791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42549717
  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     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7665: real time    0.7718
    SETDIJ:  cpu time    0.4665: real time    0.4680
    EDDIAG:  cpu time    0.7336: real time    0.7358
  RMM-DIIS:  cpu time    2.7269: real time    2.7340
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.8496: real time    0.8521
    MIXING:  cpu time    0.0224: real time    0.0225
    --------------------------------------------
      LOOP:  cpu time    5.5848: real time    5.6035

 eigenvalue-minimisations  :   138
 total energy-change (2. order) : 0.1769076E-06  (-0.2998741E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708848 magnetization 

 Broyden mixing:
  rms(total) = 0.11696E-03    rms(broyden)= 0.11538E-03
  rms(prec ) = 0.12581E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2139
  2.2269  1.3881  0.7485  0.4921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.26927605
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39316083
  PAW double counting   =     16386.40273661   -16389.80720207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43017975
  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     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7660: real time    0.7715
    SETDIJ:  cpu time    0.4666: real time    0.4682
    EDDIAG:  cpu time    0.7340: real time    0.7358
  RMM-DIIS:  cpu time    2.2943: real time    2.3008
    ORTHCH:  cpu time    0.0189: real time    0.0189
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2799: real time    4.2952

 eigenvalue-minimisations  :   115
 total energy-change (2. order) : 0.3864261E-07  (-0.5236787E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708848 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.77688329
  -Hartree energ DENC   =    -33038.26823908
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39307894
  PAW double counting   =     16386.41443210   -16389.81892899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43110336
  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      -1.1891      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  -0.653   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    0.8509: real time    0.8530
    FORLOC:  cpu time    0.1436: real time    0.1443
    FORNL :  cpu time    3.5716: real time    3.5814
    STRESS:  cpu time   11.2043: real time   11.2360
    FORCOR:  cpu time    0.9023: real time    0.9050
    FORHAR:  cpu time    0.3170: 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    7864.45801  7906.05277  6710.25490    48.01020   -19.44699   404.82013
  Hartree 11250.56512 11643.41274 10144.30723    73.15801   -57.64537   725.37009
  E(xc)    -741.38395  -743.56685  -741.59480    -0.17256     0.22496    -2.04126
  Local  -21224.41483-21724.08941-18970.15361  -126.31159    83.81925 -1191.07595
  n-local  -353.30856  -347.01351  -352.76871     0.52819    -0.60572     6.07093
  augment   305.53796   311.35551   306.13249     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      -0.78600    -0.73969    -0.77150     0.01738     0.00908     0.04863
  in kB      -0.14626    -0.13764    -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   -.581E-04 -.605E-03 0.645E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   0.129E-03 0.747E-03 0.149E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.544E-01 -.177E+01   0.737E-03 0.276E-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 -.615E-04 -.175E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.175E-03 -.111E-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   0.601E-04 -.278E-03 0.104E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.229E-03 -.128E-03 -.218E-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-03 0.725E-04 -.108E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.121E-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 0.732E-04 -.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   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   0.191E-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 0.343E-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   0.135E-03 0.180E-03 0.189E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.794E-04 -.599E-04 -.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   -.713E-04 -.156E-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   0.388E-05 -.150E-03 0.388E-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 -.914E-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 -.148E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.532E-05 0.985E-04 0.187E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.906E-04 0.430E-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 0.140E-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   0.673E-04 0.230E-03 0.268E-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   -.233E-03 -.331E-03 0.841E-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 0.192E-02 0.365E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001483     -0.001881     -0.011495
      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        -0.003459     -0.004663      0.000597
      8.01872      8.65475     10.88428        -0.001032     -0.005025     -0.003257
      9.86849      6.77369     10.15149        -0.004288      0.002241      0.001457
      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        -0.000950      0.000578      0.005623
      9.73974     10.27033     12.51300         0.005964      0.002479      0.005821
     12.06613     11.59334     11.95791        -0.010416     -0.018610     -0.012519
     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      0.004991      0.000484
     10.24505     14.30657      9.91004        -0.002517      0.003252     -0.002761
     13.48117      9.83841      9.15970         0.003194     -0.002588      0.002825
      9.00598     10.38922     13.40169        -0.001133      0.003936      0.005307
     12.63335     12.48466     12.43570         0.008262      0.017024      0.009775
     12.38988      7.76207     12.79289         0.005497      0.002826      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 = 0.4341947E-05[-0.156E-04, 0.242E-04]  d Energy = 0.5156264E-05-0.814E-06
 d Force = 0.1345354E+00[ 0.134E+00, 0.135E+00]  d Ewald  = 0.1345354E+00-0.433E-08


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


    POTLOK:  cpu time    1.2365: real time    1.2399


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


 Finite differences progress:
  Degree of freedom:   9/ 15
  Displacement:        1/  2
  Total:              17/ 30
    WAVPRE:  cpu time    0.3381: real time    0.3410
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2748: real time    0.2755
     LOOP+:  cpu time   54.1101: real time   54.2894


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


    POTLOK:  cpu time    0.7635: real time    0.7805
    SETDIJ:  cpu time    0.4679: real time    0.4691
     EDDAV:  cpu time    3.7505: real time    3.7596
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8503: real time    0.8524
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8525: real time    5.8819

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.8973839E-06  (-0.2000324E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706612 magnetization 

 Broyden mixing:
  rms(total) = 0.12309E-02    rms(broyden)= 0.12301E-02
  rms(prec ) = 0.12651E-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   =    -33038.45020486
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39235030
  PAW double counting   =     16386.42494973   -16389.82935424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39856402
  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     19(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7801: real time    0.7840
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7428: real time    0.7446
  RMM-DIIS:  cpu time    3.5890: real time    3.5977
    ORTHCH:  cpu time    0.0189: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8516
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4687: real time    6.4865

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.1151173E-05  (-0.2335792E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707355 magnetization 

 Broyden mixing:
  rms(total) = 0.88695E-03    rms(broyden)= 0.88670E-03
  rms(prec ) = 0.90815E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4876
  1.4876

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.42759491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39190511
  PAW double counting   =     16386.32779598   -16389.73301010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41992031
  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     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7822: real time    0.7873
    SETDIJ:  cpu time    0.4678: real time    0.4689
    EDDIAG:  cpu time    0.7432: real time    0.7450
  RMM-DIIS:  cpu time    3.2942: real time    3.3022
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8492: real time    0.8513
    MIXING:  cpu time    0.0209: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.1767: real time    6.1949

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.1270018E-07  (-0.2322285E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705524 magnetization 

 Broyden mixing:
  rms(total) = 0.43256E-03    rms(broyden)= 0.43211E-03
  rms(prec ) = 0.45436E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5513
  0.7175  2.3852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.42083647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39128419
  PAW double counting   =     16386.21357405   -16389.61806626
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42677974
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549186 eV

  energy without entropy =     -215.53549186  energy(sigma->0) =     -215.53549186


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




--------------------------------------- Iteration     19(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7726: real time    0.7776
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7432: real time    0.7450
  RMM-DIIS:  cpu time    3.0089: real time    3.0162
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8520
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.8826: real time    5.9002

 eigenvalue-minimisations  :   162
 total energy-change (2. order) : 0.3744062E-06  (-0.6312835E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707905 magnetization 

 Broyden mixing:
  rms(total) = 0.15629E-03    rms(broyden)= 0.15511E-03
  rms(prec ) = 0.17282E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2844
  2.3324  0.8938  0.6271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.92694685
  -Hartree energ DENC   =    -33038.40048029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39105397
  PAW double counting   =     16386.08696710   -16389.49251835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44584628
  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     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7709: real time    0.7761
    SETDIJ:  cpu time    0.4667: real time    0.4678
    EDDIAG:  cpu time    0.7435: real time    0.7453
  RMM-DIIS:  cpu time    2.4012: real time    2.4071
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4015: real time    4.4156

 eigenvalue-minimisations  :   122
 total energy-change (2. order) :-0.1684384E-07  (-0.1248321E-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   =    -33038.40743747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39116861
  PAW double counting   =     16386.08939842   -16389.49447813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43947530
  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 :  -6.0216     XC(G=0):  -0.5948     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4891      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    0.8502: real time    0.8523
    FORLOC:  cpu time    0.1437: real time    0.1440
    FORNL :  cpu time    3.5735: real time    3.5822
    STRESS:  cpu time   11.2120: real time   11.2394
    FORCOR:  cpu time    0.9027: real time    0.9049
    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    7864.56821  7906.13063  6710.21689    47.97131   -19.48275   404.78650
  Hartree 11250.66627 11643.51412 10144.20588    73.18972   -57.68037   725.34356
  E(xc)    -741.38202  -743.56498  -741.59227    -0.17278     0.22524    -2.04108
  Local  -21224.64061-21724.29858-18970.00779  -126.32599    83.88750 -1191.01799
  n-local  -353.30089  -346.99702  -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     4.34997    -5.73754    51.54938
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79887    -0.76283    -0.77730     0.00154    -0.00148     0.04149
  in kB      -0.14866    -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   0.261E-03 0.688E-03 -.163E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.215E-03 -.798E-03 0.230E-04
   -.467E+03 -.395E+02 -.486E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.579E-01 -.178E+01   -.791E-03 0.279E-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   -.132E-03 0.829E-04 0.141E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.140E-03 0.185E-04 -.218E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.584E-04 0.216E-03 -.121E-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 0.606E-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   -.136E-03 -.678E-04 0.690E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.712E-04 -.940E-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   0.969E-04 0.231E-05 0.823E-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   -.140E-03 -.225E-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   -.489E-03 -.109E-03 -.999E-05
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.313E-04 -.234E-03 -.611E-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   -.711E-03 -.960E-03 -.141E-02
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.370E-03 0.145E-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   -.815E-04 0.104E-03 0.134E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.661E-04 0.176E-04 -.182E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.475E-04 0.146E-03 -.109E-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   0.862E-04 0.601E-04 0.711E-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 -.741E-04 0.313E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.557E-04 -.830E-04 -.199E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.575E-04 0.239E-05 0.537E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.261E-03 -.133E-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   -.122E-03 -.183E-03 -.339E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.294E-03 -.278E-03 -.404E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.647E-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   -.236E-03 -.178E-03 -.374E-03
 -----------------------------------------------------------------------------------------------
   0.187E+00 -.144E+01 0.313E+00   0.455E-12 0.625E-12 -.284E-12   -.184E+00 0.144E+01 -.305E+00   -.218E-02 -.412E-03 -.696E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.002091     -0.002120     -0.011590
      9.43321     11.41925      9.27415         0.002064     -0.005146     -0.009683
     11.17089     10.08594     11.20853         0.000898     -0.001926     -0.008700
     10.78527      8.42036      8.15802        -0.003403     -0.004636      0.000594
      8.01872      8.65475     10.88428        -0.001076     -0.004990     -0.003138
      9.86849      6.77369     10.15149        -0.004339      0.002069      0.001424
      8.07026      8.11469      8.19945         0.000337     -0.001538      0.003443
     10.86514     11.27777      7.96453         0.000609      0.003924      0.002995
      8.00020     11.50185     10.58801         0.002003      0.003263     -0.000558
      8.16183     11.64147      7.87079         0.002945     -0.002314      0.004707
      9.95015     13.20856      9.68152        -0.006424     -0.000171     -0.004409
     12.55294      9.92499      9.84746        -0.000282     -0.000899      0.004409
      9.73974     10.27033     12.51300         0.006712      0.002814      0.006544
     12.06613     11.59334     11.95691         0.009539      0.014141      0.012531
     11.92096      8.63025     12.18368         0.001599      0.001329      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        -0.000325     -0.003441     -0.006021
      7.27000      7.83882      7.40687        -0.006534      0.002316     -0.004444
     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      0.004850      0.000635
     10.24505     14.30657      9.91004        -0.002583      0.002877     -0.002805
     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        -0.010527     -0.012527     -0.009320
     12.38988      7.76207     12.79289         0.005547      0.002904      0.006019
 -----------------------------------------------------------------------------------
    total drift:                                0.000447      0.000213      0.000567


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



  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 =-0.5986471E-08[-0.125E-04, 0.125E-04]  d Energy =-0.7783092E-07 0.718E-07
 d Force =-0.1500636E+00[-0.150E+00,-0.150E+00]  d Ewald  =-0.1500636E+00-0.294E-07


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


    POTLOK:  cpu time    1.2383: real time    1.2413


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


 Finite differences progress:
  Degree of freedom:   9/ 15
  Displacement:        2/  2
  Total:              18/ 30
    WAVPRE:  cpu time    0.3371: real time    0.3399
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2752: real time    0.2758
     LOOP+:  cpu time   48.1637: real time   48.3111


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


    POTLOK:  cpu time    0.7704: real time    0.7739
    SETDIJ:  cpu time    0.4677: real time    0.4689
     EDDAV:  cpu time    3.7509: real time    3.7600
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8515: real time    0.8536
    MIXING:  cpu time    0.0200: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8607: real time    5.8766

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.5059199E-05  (-0.1882938E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709492 magnetization 

 Broyden mixing:
  rms(total) = 0.97535E-03    rms(broyden)= 0.97443E-03
  rms(prec ) = 0.99752E-03
  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   =    -33038.43248308
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39297090
  PAW double counting   =     16386.07695447   -16389.48211951
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.49058275
  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     20(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7687: real time    0.7739
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.6497: real time    3.6586
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8504: real time    0.8525
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.5171: real time    6.5364

 eigenvalue-minimisations  :   197
 total energy-change (2. order) :-0.2713299E-05  (-0.3386731E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709249 magnetization 

 Broyden mixing:
  rms(total) = 0.64019E-03    rms(broyden)= 0.63984E-03
  rms(prec ) = 0.65976E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2013
  1.2013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.45578682
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39375825
  PAW double counting   =     16386.34229697   -16389.74699651
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46853457
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548914 eV

  energy without entropy =     -215.53548914  energy(sigma->0) =     -215.53548914


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7707: real time    0.7754
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7410: real time    0.7428
  RMM-DIIS:  cpu time    3.4618: real time    3.4702
    ORTHCH:  cpu time    0.0190: real time    0.0190
       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    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.3316: real time    6.3499

 eigenvalue-minimisations  :   191
 total energy-change (2. order) : 0.1380722E-06  (-0.1723886E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710028 magnetization 

 Broyden mixing:
  rms(total) = 0.34724E-03    rms(broyden)= 0.34669E-03
  rms(prec ) = 0.36053E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4733
  0.8769  2.0698

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.46631653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39431035
  PAW double counting   =     16386.52595204   -16389.93109780
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45811061
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548901 eV

  energy without entropy =     -215.53548901  energy(sigma->0) =     -215.53548901


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




--------------------------------------- Iteration     20(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7674: real time    0.7725
    SETDIJ:  cpu time    0.4690: real time    0.4702
    EDDIAG:  cpu time    0.7407: real time    0.7426
  RMM-DIIS:  cpu time    3.0368: real time    3.0442
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8512: real time    0.8533
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.9057: real time    5.9232

 eigenvalue-minimisations  :   162
 total energy-change (2. order) :-0.1764420E-06  (-0.5220016E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708631 magnetization 

 Broyden mixing:
  rms(total) = 0.16755E-03    rms(broyden)= 0.16645E-03
  rms(prec ) = 0.18633E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2732
  2.2973  0.9309  0.5913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.48281700
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39462647
  PAW double counting   =     16386.71364874   -16390.11832953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44239140
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548918 eV

  energy without entropy =     -215.53548918  energy(sigma->0) =     -215.53548918


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7685: real time    0.7728
    SETDIJ:  cpu time    0.4675: real time    0.4687
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    2.4967: real time    2.5028
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4918: real time    4.5051

 eigenvalue-minimisations  :   125
 total energy-change (2. order) : 0.9053474E-07  (-0.1192412E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708631 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.00138802
  -Hartree energ DENC   =    -33038.47961189
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39463525
  PAW double counting   =     16386.74448342   -16390.14953967
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44522974
  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


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




 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 -62.1596       5 -62.1579
       6 -62.2169       7 -62.2189       8 -62.1560       9 -62.1528      10 -62.2116
      11 -62.2143      12 -62.1570      13 -62.1576      14 -62.2088      15 -62.2172
      16 -82.9720      17 -82.9709      18 -82.9354      19 -82.9366      20 -82.9662
      21 -82.9671      22 -82.9302      23 -82.9321      24 -82.9728      25 -82.9694
      26 -82.9285      27 -82.9342
 
 
 
 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     -48.4887      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     -28.8830      2.00000
     11     -28.8779      2.00000
     12     -28.7734      2.00000
     13     -28.7696      2.00000
     14     -28.7660      2.00000
     15     -28.7615      2.00000
     16     -28.7436      2.00000
     17     -28.7394      2.00000
     18     -28.7357      2.00000
     19     -28.7299      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     -14.3886      2.00000
     26     -14.2675      2.00000
     27     -14.2637      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     -12.4461      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     -11.7692      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     -11.5894      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     -11.2414      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     -10.6711      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      -1.8597      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      -1.1888      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   0.005   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    0.8491: real time    0.8511
    FORLOC:  cpu time    0.1442: real time    0.1445
    FORNL :  cpu time    3.5748: real time    3.5836
    STRESS:  cpu time   11.2142: real time   11.2416
    FORCOR:  cpu time    0.9024: real time    0.9046
    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    7864.43461  7906.11092  6710.44464    47.99535   -19.43810   404.84932
  Hartree 11250.60206 11643.52821 10144.35666    73.18373   -57.65746   725.45187
  E(xc)    -741.38596  -743.56860  -741.59583    -0.17267     0.22516    -2.04117
  Local  -21224.43616-21724.28227-18970.36112  -126.33534    83.82576 -1191.20464
  n-local  -353.30774  -347.00812  -352.77463     0.53210    -0.60486     6.07401
  augment   305.53812   311.35464   306.13181     0.45455    -0.61111     5.34947
  Kinetic  2880.94110  2936.27605  2886.21054     4.34938    -5.73192    51.54607
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77528    -0.75047    -0.74924     0.00710     0.00746     0.02494
  in kB      -0.14427    -0.13965    -0.13942     0.00132     0.00139     0.00464
  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 -.324E-04 0.132E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   -.163E-03 0.699E-04 0.145E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.560E-01 -.178E+01   -.496E-03 -.481E-04 0.165E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.132E-03 -.155E-04 0.816E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.723E-04 0.410E-04 0.165E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.611E-04 0.119E-03 0.513E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.846E-04 0.397E-04 0.135E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.911E-04 0.274E-04 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   0.686E-04 0.348E-05 0.222E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.575E-04 -.288E-04 0.117E-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   -.145E-04 -.319E-04 0.143E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.205E-03 0.316E-04 -.585E-04
   0.160E+02 -.268E+02 -.251E+03   -.476E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.283E-03 0.192E-03 0.987E-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   0.150E-03 0.487E-03 0.864E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.293E-04 -.154E-03 0.509E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.550E-04 -.574E-04 -.388E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.195E-04 0.875E-04 0.416E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.460E-04 -.743E-05 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   -.145E-04 -.188E-04 0.284E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.331E-04 0.551E-04 -.197E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.392E-04 0.109E-04 0.454E-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-04 0.118E-04 0.162E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.424E-04 0.383E-04 0.243E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.121E-03 0.697E-04 0.652E-04
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.623E+01 -.468E+02   0.178E-02 0.379E-04 -.388E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.578E-03 -.661E-03 0.325E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.118E-03 0.149E-03 0.310E-03
 -----------------------------------------------------------------------------------------------
   0.196E+00 -.142E+01 0.311E+00   0.171E-12 0.512E-12 -.455E-12   -.196E+00 0.142E+01 -.318E+00   0.383E-03 0.416E-03 0.673E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001898     -0.002151     -0.011443
      9.43321     11.41925      9.27415         0.001978     -0.004686     -0.009621
     11.17089     10.08594     11.20853         0.002351     -0.001445     -0.007898
     10.78527      8.42036      8.15802        -0.003420     -0.004594      0.000700
      8.01872      8.65475     10.88428        -0.000736     -0.004969     -0.003474
      9.86849      6.77369     10.15149        -0.004291      0.002283      0.001434
      8.07026      8.11469      8.19945         0.000274     -0.001461      0.003509
     10.86514     11.27777      7.96453         0.000602      0.003899      0.003284
      8.00020     11.50185     10.58801         0.002532      0.003175     -0.000864
      8.16183     11.64147      7.87079         0.002939     -0.002459      0.004723
      9.95015     13.20856      9.68152        -0.006411     -0.000591     -0.004375
     12.55294      9.92499      9.84746        -0.000550     -0.000124      0.005336
      9.73974     10.27033     12.51300         0.027279     -0.000394     -0.016359
     12.06613     11.59334     11.95741        -0.000708     -0.002417      0.000095
     11.92096      8.63025     12.18368         0.001279      0.001701      0.003250
     11.54747      8.22380      7.30798         0.001019     -0.001637     -0.000841
      7.14898      8.59676     11.64736        -0.001415     -0.006851      0.002933
     10.13536      5.70649     10.51851        -0.000317     -0.003573     -0.005961
      7.27000      7.83882      7.40687        -0.006621      0.002265     -0.004540
     11.65402     11.33235      7.11781         0.001771      0.003844      0.000111
      7.09587     11.68680     11.28807         0.000607      0.002308      0.003528
      7.39607     11.81042      7.01634         0.001353      0.004950      0.000520
     10.24505     14.30657      9.91004        -0.002552      0.003129     -0.002767
     13.48117      9.83841      9.15970         0.002947     -0.002407      0.003009
      9.00648     10.38922     13.40169        -0.022639      0.007157      0.029371
     12.63335     12.48466     12.43570        -0.001018      0.002364      0.000192
     12.38988      7.76207     12.79289         0.005644      0.002683      0.006149
 -----------------------------------------------------------------------------------
    total drift:                                0.000410     -0.000079     -0.000277


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548909 eV

  energy  without entropy=     -215.53548909  energy(sigma->0) =     -215.53548909
 
 d Force =-0.2792369E-05[-0.113E-04, 0.569E-05]  d Energy =-0.2414909E-05-0.377E-06
 d Force =-0.7444116E-01[-0.744E-01,-0.745E-01]  d Ewald  =-0.7444117E-01 0.717E-08


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


    POTLOK:  cpu time    1.2359: real time    1.2390


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


 Finite differences progress:
  Degree of freedom:  10/ 15
  Displacement:        1/  2
  Total:              19/ 30
    WAVPRE:  cpu time    0.3379: real time    0.3410
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2748: real time    0.2755
     LOOP+:  cpu time   48.4844: real time   48.6226


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


    POTLOK:  cpu time    0.7677: real time    0.7712
    SETDIJ:  cpu time    0.4680: real time    0.4691
     EDDAV:  cpu time    3.9194: real time    3.9289
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8496: real time    0.8517
    MIXING:  cpu time    0.0198: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    6.0246: real time    6.0409

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.5283775E-05  (-0.5550823E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706111 magnetization 

 Broyden mixing:
  rms(total) = 0.14634E-02    rms(broyden)= 0.14618E-02
  rms(prec ) = 0.14971E-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   =    -33038.24702266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39180412
  PAW double counting   =     16386.76131276   -16390.16637805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37607917
  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     21(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7733: real time    0.7784
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.5623: real time    3.5710
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8520: real time    0.8541
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4353: real time    6.4542

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.6548838E-05  (-0.9486315E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706062 magnetization 

 Broyden mixing:
  rms(total) = 0.89865E-03    rms(broyden)= 0.89833E-03
  rms(prec ) = 0.93044E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3676
  1.3676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70249359
  -Hartree energ DENC   =    -33038.22137883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39065016
  PAW double counting   =     16386.35584464   -16389.76108842
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40039710
  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


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7812: real time    0.7833
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7399: real time    0.7417
  RMM-DIIS:  cpu time    3.6008: real time    3.6096
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    6.4820: real time    6.4981

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.7131857E-06  (-0.4939618E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705966 magnetization 

 Broyden mixing:
  rms(total) = 0.39812E-03    rms(broyden)= 0.39762E-03
  rms(prec ) = 0.41359E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5617
  0.9599  2.1634

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70249359
  -Hartree energ DENC   =    -33038.20358561
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38995661
  PAW double counting   =     16386.02623727   -16389.43108796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41788915
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548973 eV

  energy without entropy =     -215.53548973  energy(sigma->0) =     -215.53548973


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7708: real time    0.7762
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7404: real time    0.7423
  RMM-DIIS:  cpu time    3.0865: real time    3.0941
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.0844: real time    5.1003

 eigenvalue-minimisations  :   168
 total energy-change (2. order) :-0.1682201E-07  (-0.7981037E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705966 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.70249359
  -Hartree energ DENC   =    -33038.19262694
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38962236
  PAW double counting   =     16385.79207423   -16389.19682889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42860962
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548975 eV

  energy without entropy =     -215.53548975  energy(sigma->0) =     -215.53548975


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




 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 -85.2760       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 -82.9722      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 :  -6.0219     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     -48.2556      2.00000
      7     -48.1897      2.00000
      8     -48.0606      2.00000
      9     -48.0511      2.00000
     10     -28.8819      2.00000
     11     -28.8757      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     -13.8696      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     -12.1457      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      -7.9703      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      -1.9576      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      -1.1894      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   0.211   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   1.555   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  18.324 130.928
 
    CHARGE:  cpu time    0.8529: real time    0.8549
    FORLOC:  cpu time    0.1452: real time    0.1455
    FORNL :  cpu time    3.5727: real time    3.5815
    STRESS:  cpu time   11.2124: real time   11.2398
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3172: real time    0.3180
    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    7864.59151  7906.07252  6710.02726    47.98620   -19.49146   404.75750
  Hartree 11250.63886 11643.40094 10144.16869    73.16231   -57.66909   725.25962
  E(xc)    -741.37998  -743.56323  -741.59122    -0.17267     0.22505    -2.04118
  Local  -21224.62583-21724.10478-18969.81006  -126.30037    83.88186 -1190.88723
  n-local  -353.30182  -347.00219  -352.75906     0.53146    -0.60348     6.06905
  augment   305.53807   311.35492   306.13366     0.45439    -0.61095     5.34859
  Kinetic  2880.89360  2936.25520  2886.19526     4.35111    -5.73134    51.55949
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80690    -0.74792    -0.79676     0.01242     0.00058     0.06585
  in kB      -0.15015    -0.13918    -0.14826     0.00231     0.00011     0.01225
  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   -.186E-02 -.103E-02 -.228E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.190E-02 0.642E-03 -.238E-02
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.559E-01 -.177E+01   0.228E-02 -.245E-03 -.207E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.320E-03 -.670E-04 -.770E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.402E-04 -.252E-03 -.971E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.143E-03 0.133E-03 -.390E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.330E-03 0.189E-03 0.220E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.328E-03 0.498E-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   0.394E-05 0.542E-04 -.994E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.308E-03 -.187E-03 0.262E-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   -.139E-03 -.179E-03 -.383E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.143E-02 -.158E-03 -.139E-02
   0.160E+02 -.269E+02 -.251E+03   -.481E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.107E-02 0.479E-04 0.867E-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   0.152E-02 0.164E-02 0.480E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.132E-02 -.164E-02 0.696E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.842E-04 0.118E-04 -.552E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.116E-03 -.309E-03 -.107E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.174E-04 0.485E-04 -.263E-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   0.289E-03 0.176E-03 0.196E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.756E-04 -.356E-04 -.446E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.482E-04 0.740E-04 -.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   0.258E-03 -.170E-03 0.224E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.502E-04 -.460E-04 -.256E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.445E-03 -.378E-04 -.441E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.299E-02 0.302E-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   0.878E-03 0.694E-03 0.182E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.768E-03 -.728E-03 0.711E-04
 -----------------------------------------------------------------------------------------------
   0.194E+00 -.142E+01 0.272E+00   -.114E-12 0.398E-12 0.000E+00   -.195E+00 0.143E+01 -.261E+00   0.771E-03 -.103E-02 -.991E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001637     -0.001829     -0.011588
      9.43321     11.41925      9.27415         0.002216     -0.005058     -0.009679
     11.17089     10.08594     11.20853         0.000773     -0.000849     -0.003572
     10.78527      8.42036      8.15802        -0.003400     -0.004728      0.000427
      8.01872      8.65475     10.88428        -0.001379     -0.005059     -0.002938
      9.86849      6.77369     10.15149        -0.004361      0.001991      0.001419
      8.07026      8.11469      8.19945         0.000280     -0.001578      0.003514
     10.86514     11.27777      7.96453         0.000633      0.003979      0.003016
      8.00020     11.50185     10.58801         0.001890      0.003353     -0.000370
      8.16183     11.64147      7.87079         0.002968     -0.002339      0.004713
      9.95015     13.20856      9.68152        -0.006482     -0.000317     -0.004435
     12.55294      9.92499      9.84746        -0.000591     -0.000203      0.004648
      9.73974     10.27033     12.51300        -0.014537      0.005676      0.028523
     12.06613     11.59334     11.95741         0.000055     -0.001612     -0.000010
     11.92096      8.63025     12.18368         0.001938      0.000766      0.003265
     11.54747      8.22380      7.30798         0.000957     -0.001587     -0.000694
      7.14898      8.59676     11.64736        -0.001037     -0.006853      0.002533
     10.13536      5.70649     10.51851        -0.000298     -0.003439     -0.006012
      7.27000      7.83882      7.40687        -0.006505      0.002322     -0.004478
     11.65402     11.33235      7.11781         0.001699      0.003820      0.000235
      7.09587     11.68680     11.28807         0.001009      0.002231      0.003131
      7.39607     11.81042      7.01634         0.001461      0.004892      0.000594
     10.24505     14.30657      9.91004        -0.002528      0.002988     -0.002785
     13.48117      9.83841      9.15970         0.002874     -0.002384      0.003213
      9.00548     10.38922     13.40169         0.020020      0.000697     -0.018727
     12.63335     12.48466     12.43570        -0.001352      0.001936      0.000114
     12.38988      7.76207     12.79289         0.005334      0.003185      0.005942
 -----------------------------------------------------------------------------------
    total drift:                               -0.000282      0.000062      0.000353


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548975 eV

  energy  without entropy=     -215.53548975  energy(sigma->0) =     -215.53548975
 
 d Force = 0.1309391E-05[-0.200E-04, 0.226E-04]  d Energy = 0.6592345E-06 0.650E-06
 d Force = 0.2988944E+00[ 0.299E+00, 0.299E+00]  d Ewald  = 0.2988944E+00-0.290E-07


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


    POTLOK:  cpu time    1.2388: real time    1.2418


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


 Finite differences progress:
  Degree of freedom:  10/ 15
  Displacement:        2/  2
  Total:              20/ 30
    WAVPRE:  cpu time    0.3370: real time    0.3397
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2750: real time    0.2757
     LOOP+:  cpu time   43.4078: real time   43.5279


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


    POTLOK:  cpu time    0.7709: real time    0.7741
    SETDIJ:  cpu time    0.4669: real time    0.4680
     EDDAV:  cpu time    3.8371: real time    3.8464
       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    5.9467: real time    5.9626

 eigenvalue-minimisations  :   210
 total energy-change (2. order) :-0.3129087E-05  (-0.2737046E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707539 magnetization 

 Broyden mixing:
  rms(total) = 0.80822E-03    rms(broyden)= 0.80703E-03
  rms(prec ) = 0.82882E-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   =    -33038.27484328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39080515
  PAW double counting   =     16385.75587680   -16389.16044927
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45606852
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549286 eV

  energy without entropy =     -215.53549286  energy(sigma->0) =     -215.53549286


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




--------------------------------------- Iteration     22(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7693: real time    0.7745
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7387: real time    0.7405
  RMM-DIIS:  cpu time    3.5518: real time    3.5604
    ORTHCH:  cpu time    0.0191: real time    0.0191
       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    6.4179: real time    6.4369

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.3242567E-05  (-0.4158033E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707730 magnetization 

 Broyden mixing:
  rms(total) = 0.52390E-03    rms(broyden)= 0.52346E-03
  rms(prec ) = 0.54268E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1334
  1.1334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.28508015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39132385
  PAW double counting   =     16385.91158676   -16389.31613639
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44637642
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549611 eV

  energy without entropy =     -215.53549611  energy(sigma->0) =     -215.53549611


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7714: real time    0.7767
    SETDIJ:  cpu time    0.4669: real time    0.4680
    EDDIAG:  cpu time    0.7390: real time    0.7408
  RMM-DIIS:  cpu time    3.3046: real time    3.3127
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8507: real time    0.8527
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.1730: real time    6.1914

 eigenvalue-minimisations  :   178
 total energy-change (2. order) :-0.2442539E-07  (-0.1587437E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707474 magnetization 

 Broyden mixing:
  rms(total) = 0.29644E-03    rms(broyden)= 0.29581E-03
  rms(prec ) = 0.30695E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4762
  0.9268  2.0256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.29288846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39158723
  PAW double counting   =     16386.02072585   -16389.42529134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43881567
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549613 eV

  energy without entropy =     -215.53549613  energy(sigma->0) =     -215.53549613


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7769: real time    0.7794
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7396: real time    0.7414
  RMM-DIIS:  cpu time    3.0375: real time    3.0449
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.9133: real time    5.9283

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.3309360E-06  (-0.6267000E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707793 magnetization 

 Broyden mixing:
  rms(total) = 0.17555E-03    rms(broyden)= 0.17451E-03
  rms(prec ) = 0.19266E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2665
  2.2901  1.0000  0.5093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.29646019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39177017
  PAW double counting   =     16386.12201024   -16389.52680193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43520101
  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


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7783: real time    0.7807
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7392: real time    0.7410
  RMM-DIIS:  cpu time    2.4726: real time    2.4786
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4770: real time    4.4884

 eigenvalue-minimisations  :   119
 total energy-change (2. order) :-0.7861672E-08  (-0.9809082E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707793 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.81080074
  -Hartree energ DENC   =    -33038.29812351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39179629
  PAW double counting   =     16386.14964548   -16389.55437905
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43362194
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549647 eV

  energy without entropy =     -215.53549647  energy(sigma->0) =     -215.53549647


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




 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 -82.9671      22 -82.9302      23 -82.9322      24 -82.9730      25 -82.9667
      26 -82.9288      27 -82.9345
 
 
 
 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     -48.4889      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     -11.9674      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      -1.1892      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   1.217  -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  18.324 130.929
 
    CHARGE:  cpu time    0.8520: real time    0.8541
    FORLOC:  cpu time    0.1452: real time    0.1456
    FORNL :  cpu time    3.5729: real time    3.5816
    STRESS:  cpu time   11.2135: real time   11.2409
    FORCOR:  cpu time    0.9030: real time    0.9052
    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    7864.47655  7906.13873  6710.18431    47.86055   -19.24911   404.83010
  Hartree 11250.58737 11643.48627 10144.22160    73.10111   -57.51429   725.36498
  E(xc)    -741.38270  -743.56550  -741.59328    -0.17296     0.22544    -2.04112
  Local  -21224.46525-21724.26026-18969.99824  -126.12360    83.49840 -1191.07762
  n-local  -353.30366  -347.00519  -352.76526     0.53295    -0.60634     6.07074
  augment   305.53759   311.35405   306.13226     0.45479    -0.61109     5.34887
  Kinetic  2880.91611  2936.26139  2886.20175     4.35680    -5.73958    51.55214
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79530    -0.75182    -0.77817     0.00963     0.00344     0.04810
  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   0.299E-03 0.887E-04 0.248E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.299E-03 -.534E-04 0.310E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.571E-01 -.178E+01   -.711E-04 0.295E-04 0.205E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.412E-04 0.198E-04 0.568E-04
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.323E-04 0.165E-04 0.123E-03
   0.100E+02 0.261E+03 -.122E+02   -.138E+02 -.246E+03 0.702E+01   0.372E+01 -.152E+02 0.514E+01   0.228E-04 -.213E-04 0.537E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.429E-04 -.367E-04 -.274E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.265E-04 -.122E-04 0.766E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.801E-04 -.131E-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   0.601E-05 0.202E-04 0.170E-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   0.248E-04 -.362E-04 0.483E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.104E-03 0.114E-04 0.135E-03
   0.160E+02 -.267E+02 -.251E+03   -.481E+01 0.248E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.152E-03 0.278E-03 0.325E-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   -.163E-03 -.142E-03 0.232E-05
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.132E-03 0.151E-03 -.180E-04
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.596E-05 0.141E-05 0.452E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.313E-05 -.843E-05 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   0.439E-05 -.219E-04 0.470E-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   -.520E-04 -.387E-04 -.309E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.257E-04 0.638E-06 0.336E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.232E-04 -.126E-04 0.153E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.139E-04 0.180E-04 -.463E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.234E-04 -.450E-05 0.374E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.977E-04 0.212E-04 0.138E-03
   0.260E+03 -.761E+02 -.630E+03   -.299E+03 0.823E+02 0.676E+03   0.385E+02 -.625E+01 -.467E+02   0.190E-02 0.105E-02 -.677E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.112E-03 -.110E-03 0.513E-05
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.115E-03 0.134E-03 -.235E-05
 -----------------------------------------------------------------------------------------------
   0.197E+00 -.140E+01 0.284E+00   0.568E-13 0.000E+00 -.568E-13   -.199E+00 0.140E+01 -.286E+00   0.206E-02 0.133E-02 0.159E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001764     -0.002020     -0.011558
      9.43321     11.41925      9.27415         0.002081     -0.004868     -0.009684
     11.17089     10.08594     11.20853         0.001496     -0.002249     -0.005453
     10.78527      8.42036      8.15802        -0.003399     -0.004639      0.000589
      8.01872      8.65475     10.88428        -0.001074     -0.004977     -0.003101
      9.86849      6.77369     10.15149        -0.004314      0.002093      0.001457
      8.07026      8.11469      8.19945         0.000236     -0.001500      0.003514
     10.86514     11.27777      7.96453         0.000599      0.003955      0.003199
      8.00020     11.50185     10.58801         0.002077      0.003297     -0.000537
      8.16183     11.64147      7.87079         0.002910     -0.002409      0.004693
      9.95015     13.20856      9.68152        -0.006422     -0.000490     -0.004353
     12.55294      9.92499      9.84746        -0.000640      0.000063      0.005060
      9.73974     10.27033     12.51300         0.003343      0.005208      0.009860
     12.06613     11.59334     11.95741        -0.000601     -0.002224     -0.000003
     11.92096      8.63025     12.18368         0.001677      0.001464      0.003131
     11.54747      8.22380      7.30798         0.000991     -0.001625     -0.000790
      7.14898      8.59676     11.64736        -0.001211     -0.006868      0.002677
     10.13536      5.70649     10.51851        -0.000320     -0.003494     -0.005991
      7.27000      7.83882      7.40687        -0.006557      0.002286     -0.004502
     11.65402     11.33235      7.11781         0.001752      0.003816      0.000153
      7.09587     11.68680     11.28807         0.000902      0.002260      0.003194
      7.39607     11.81042      7.01634         0.001398      0.004920      0.000557
     10.24505     14.30657      9.91004        -0.002547      0.003068     -0.002773
     13.48117      9.83841      9.15970         0.002901     -0.002444      0.003125
      9.00598     10.38972     13.40169         0.002143      0.002261      0.001257
     12.63335     12.48466     12.43570        -0.001118      0.002224      0.000213
     12.38988      7.76207     12.79289         0.005459      0.002891      0.006066
 -----------------------------------------------------------------------------------
    total drift:                                0.000358      0.000121     -0.000095


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549647 eV

  energy  without entropy=     -215.53549647  energy(sigma->0) =     -215.53549647
 
 d Force = 0.6280363E-05[ 0.220E-05, 0.104E-04]  d Energy = 0.6718055E-05-0.438E-06
 d Force =-0.1083071E+00[-0.108E+00,-0.108E+00]  d Ewald  =-0.1083072E+00 0.154E-07


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


    POTLOK:  cpu time    1.2455: real time    1.2486


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


 Finite differences progress:
  Degree of freedom:  11/ 15
  Displacement:        1/  2
  Total:              21/ 30
    WAVPRE:  cpu time    0.3376: real time    0.3402
    FEWALD:  cpu time    0.0011: real time    0.0011
    ORTHCH:  cpu time    0.2751: real time    0.2758
     LOOP+:  cpu time   48.3167: real time   48.4494


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


    POTLOK:  cpu time    0.7760: real time    0.7867
    SETDIJ:  cpu time    0.4673: real time    0.4685
     EDDAV:  cpu time    3.9062: real time    3.9157
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8516: real time    0.8537
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.0216: real time    6.0451

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.8372906E-05  (-0.5435977E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707934 magnetization 

 Broyden mixing:
  rms(total) = 0.96848E-03    rms(broyden)= 0.96709E-03
  rms(prec ) = 0.99532E-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   =    -33038.36881939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39223557
  PAW double counting   =     16386.15835023   -16389.56309978
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44553607
  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     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7785: real time    0.7835
    SETDIJ:  cpu time    0.4670: real time    0.4682
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    3.5691: real time    3.5778
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8464: real time    0.8484
    MIXING:  cpu time    0.0207: real time    0.0208
    --------------------------------------------
      LOOP:  cpu time    6.4419: real time    6.4608

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.4108457E-05  (-0.5669131E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707974 magnetization 

 Broyden mixing:
  rms(total) = 0.62028E-03    rms(broyden)= 0.61990E-03
  rms(prec ) = 0.63900E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4718
  1.4718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37331510
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39239780
  PAW double counting   =     16386.19901293   -16389.60366571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44130347
  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     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7791: real time    0.7844
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7401: real time    0.7420
  RMM-DIIS:  cpu time    3.5304: real time    3.5391
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8467: real time    0.8488
    MIXING:  cpu time    0.0210: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.4040: real time    6.4231

 eigenvalue-minimisations  :   184
 total energy-change (2. order) :-0.1884837E-06  (-0.2414338E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708204 magnetization 

 Broyden mixing:
  rms(total) = 0.24089E-03    rms(broyden)= 0.24011E-03
  rms(prec ) = 0.24704E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6720
  1.0056  2.3383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37536680
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39248648
  PAW double counting   =     16386.26929606   -16389.67412823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43916125
  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     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7767: real time    0.7822
    SETDIJ:  cpu time    0.4674: real time    0.4685
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    2.7283: real time    2.7350
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8464: real time    0.8485
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    5.6001: real time    5.6173

 eigenvalue-minimisations  :   144
 total energy-change (2. order) :-0.2532361E-06  (-0.3387984E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707837 magnetization 

 Broyden mixing:
  rms(total) = 0.65545E-04    rms(broyden)= 0.62694E-04
  rms(prec ) = 0.67937E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3509
  2.2999  0.9959  0.7569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37878150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39255124
  PAW double counting   =     16386.32298827   -16389.72777072
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43586129
  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     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7769: real time    0.7820
    SETDIJ:  cpu time    0.4673: real time    0.4685
    EDDIAG:  cpu time    0.7410: real time    0.7429
  RMM-DIIS:  cpu time    2.4050: real time    2.4109
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4095: real time    4.4234

 eigenvalue-minimisations  :   121
 total energy-change (2. order) : 0.1875378E-07  (-0.3683944E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707837 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.89299584
  -Hartree energ DENC   =    -33038.37732778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39253908
  PAW double counting   =     16386.32360657   -16389.72850475
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43718709
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549262 eV

  energy without entropy =     -215.53549262  energy(sigma->0) =     -215.53549262


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




 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 :  -6.0216     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     -48.1895      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      -7.9811      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      -6.1166      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      -1.1891      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  -0.654   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    0.8502: real time    0.8523
    FORLOC:  cpu time    0.1448: real time    0.1452
    FORNL :  cpu time    3.5759: real time    3.5846
    STRESS:  cpu time   11.2163: real time   11.2436
    FORCOR:  cpu time    0.9040: real time    0.9062
    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    7864.54959  7906.04482  6710.28738    48.12103   -19.68050   404.77674
  Hartree 11250.64707 11643.44435 10144.29098    73.24620   -57.81252   725.34910
  E(xc)    -741.38338  -743.56645  -741.59391    -0.17238     0.22476    -2.04122
  Local  -21224.59240-21724.13080-18970.16141  -126.51353    84.20951 -1191.01712
  n-local  -353.30559  -347.00500  -352.76800     0.53054    -0.60196     6.07226
  augment   305.53777   311.35455   306.13237     0.45409    -0.61099     5.34913
  Kinetic  2880.91923  2936.26953  2886.20428     4.34353    -5.72369    51.55307
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78900    -0.75032    -0.76962     0.00950     0.00462     0.04195
  in kB      -0.14682    -0.13962    -0.14321     0.00177     0.00086     0.00781
  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   -.258E-03 -.121E-03 -.110E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   -.232E-03 0.211E-03 -.184E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.549E-01 -.178E+01   0.154E-04 0.124E-03 0.419E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.440E-05 -.144E-04 -.434E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.164E-05 0.405E-04 0.577E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.200E-04 0.497E-05 0.446E-06
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.828E-05 0.151E-04 0.236E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.341E-04 0.308E-04 -.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   -.608E-04 0.466E-04 0.593E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.517E-05 0.169E-04 0.143E-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   -.313E-04 0.418E-04 0.236E-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 -.110E-04 -.150E-03
   0.160E+02 -.269E+02 -.251E+03   -.476E+01 0.251E+02 0.237E+03   -.112E+02 0.188E+01 0.136E+02   -.300E-03 -.280E-03 0.404E-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   0.950E-04 0.245E-03 0.210E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.630E-04 -.162E-03 0.213E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.969E-05 -.110E-04 -.785E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.326E-04 0.988E-04 0.910E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.861E-05 -.188E-04 0.543E-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   0.607E-05 0.930E-05 0.731E-05
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.186E-04 0.242E-04 -.960E-05
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.213E-04 0.551E-04 0.158E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.112E-05 0.189E-04 0.103E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.244E-04 0.179E-04 0.621E-04
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.810E-04 0.420E-04 -.735E-04
   0.260E+03 -.758E+02 -.630E+03   -.299E+03 0.820E+02 0.677E+03   0.385E+02 -.619E+01 -.467E+02   0.526E-04 -.140E-02 0.530E-04
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.339E-04 0.719E-04 0.140E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.230E-04 0.220E-05 0.903E-04
 -----------------------------------------------------------------------------------------------
   0.192E+00 -.144E+01 0.293E+00   0.227E-12 0.398E-12 -.398E-12   -.191E+00 0.144E+01 -.295E+00   -.549E-03 -.899E-03 0.136E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001815     -0.002018     -0.011509
      9.43321     11.41925      9.27415         0.002051     -0.004831     -0.009685
     11.17089     10.08594     11.20853         0.001938     -0.000026     -0.005974
     10.78527      8.42036      8.15802        -0.003450     -0.004656      0.000639
      8.01872      8.65475     10.88428        -0.001094     -0.005048     -0.003243
      9.86849      6.77369     10.15149        -0.004308      0.002204      0.001449
      8.07026      8.11469      8.19945         0.000262     -0.001527      0.003492
     10.86514     11.27777      7.96453         0.000610      0.003905      0.003176
      8.00020     11.50185     10.58801         0.002271      0.003231     -0.000621
      8.16183     11.64147      7.87079         0.002942     -0.002417      0.004730
      9.95015     13.20856      9.68152        -0.006454     -0.000485     -0.004408
     12.55294      9.92499      9.84746        -0.000603     -0.000388      0.005060
      9.73974     10.27033     12.51300         0.009374      0.000091      0.002562
     12.06613     11.59334     11.95741        -0.000302     -0.002247     -0.000023
     11.92096      8.63025     12.18368         0.001353      0.001381      0.003227
     11.54747      8.22380      7.30798         0.001018     -0.001626     -0.000821
      7.14898      8.59676     11.64736        -0.001189     -0.006871      0.002672
     10.13536      5.70649     10.51851        -0.000317     -0.003540     -0.005982
      7.27000      7.83882      7.40687        -0.006584      0.002290     -0.004514
     11.65402     11.33235      7.11781         0.001741      0.003836      0.000174
      7.09587     11.68680     11.28807         0.000777      0.002267      0.003339
      7.39607     11.81042      7.01634         0.001398      0.004918      0.000553
     10.24505     14.30657      9.91004        -0.002538      0.003074     -0.002765
     13.48117      9.83841      9.15970         0.002909     -0.002341      0.003106
      9.00598     10.38872     13.40169        -0.004393      0.005709      0.009068
     12.63335     12.48466     12.43570        -0.001157      0.002245      0.000213
     12.38988      7.76207     12.79289         0.005559      0.002867      0.006084
 -----------------------------------------------------------------------------------
    total drift:                                0.000346      0.000077     -0.000009


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549262 eV

  energy  without entropy=     -215.53549262  energy(sigma->0) =     -215.53549262
 
 d Force =-0.3985041E-05[-0.571E-05,-0.226E-05]  d Energy =-0.3849345E-05-0.136E-06
 d Force =-0.8219508E-01[-0.820E-01,-0.823E-01]  d Ewald  =-0.8219510E-01 0.154E-07


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


    POTLOK:  cpu time    1.2474: real time    1.2505


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


 Finite differences progress:
  Degree of freedom:  11/ 15
  Displacement:        2/  2
  Total:              22/ 30
    WAVPRE:  cpu time    0.3387: real time    0.3412
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2751: real time    0.2758
     LOOP+:  cpu time   48.2747: real time   48.4203


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


    POTLOK:  cpu time    0.7738: real time    0.7857
    SETDIJ:  cpu time    0.4673: real time    0.4684
     EDDAV:  cpu time    3.8384: real time    3.8478
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8476: real time    0.8496
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    5.9472: real time    5.9718

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.5573595E-05  (-0.2755267E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705882 magnetization 

 Broyden mixing:
  rms(total) = 0.10137E-02    rms(broyden)= 0.10126E-02
  rms(prec ) = 0.10371E-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   =    -33038.04392993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39053339
  PAW double counting   =     16386.32970538   -16389.73458590
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.38931303
  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(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7813: real time    0.7867
    SETDIJ:  cpu time    0.4671: real time    0.4683
    EDDIAG:  cpu time    0.7395: real time    0.7413
  RMM-DIIS:  cpu time    3.6641: real time    3.6730
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8506: real time    0.8527
    MIXING:  cpu time    0.0204: real time    0.0204
    --------------------------------------------
      LOOP:  cpu time    6.5421: real time    6.5615

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.2703513E-05  (-0.4351795E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705908 magnetization 

 Broyden mixing:
  rms(total) = 0.62630E-03    rms(broyden)= 0.62593E-03
  rms(prec ) = 0.64797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4304
  1.4304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51371750
  -Hartree energ DENC   =    -33038.02564592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38982210
  PAW double counting   =     16386.05036181   -16389.45533046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40680032
  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     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7784: real time    0.7831
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7393: real time    0.7411
  RMM-DIIS:  cpu time    3.4235: real time    3.4318
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8497: real time    0.8517
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.2986: real time    6.3168

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.2246888E-06  (-0.2304013E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705658 magnetization 

 Broyden mixing:
  rms(total) = 0.25951E-03    rms(broyden)= 0.25877E-03
  rms(prec ) = 0.27133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5299
  0.9250  2.1349

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51371750
  -Hartree energ DENC   =    -33038.01305464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38934141
  PAW double counting   =     16385.81487048   -16389.21935633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41939349
  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     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7728: real time    0.7779
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    2.7126: real time    2.7192
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.7113: real time    4.7261

 eigenvalue-minimisations  :   144
 total energy-change (2. order) : 0.7643030E-07  (-0.3449090E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705658 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51371750
  -Hartree energ DENC   =    -33038.00412613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38916106
  PAW double counting   =     16385.66591310   -16389.07038283
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42815769
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548947 eV

  energy without entropy =     -215.53548947  energy(sigma->0) =     -215.53548947


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




 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 :  -6.0219     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     -48.4713      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      -1.1895      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   0.240   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    0.8518: real time    0.8538
    FORLOC:  cpu time    0.1447: real time    0.1450
    FORNL :  cpu time    3.5731: real time    3.5819
    STRESS:  cpu time   11.2138: real time   11.2412
    FORCOR:  cpu time    0.9032: real time    0.9054
    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    7864.22085  7905.96917  6710.31249    48.01744   -19.47523   404.86262
  Hartree 11250.38792 11643.28744 10144.34483    73.18175   -57.65745   725.33638
  E(xc)    -741.38015  -743.56277  -741.59018    -0.17261     0.22509    -2.04107
  Local  -21224.02359-21723.88555-18970.25582  -126.34886    83.85433 -1191.06028
  n-local  -353.29800  -347.00220  -352.76158     0.53109    -0.60352     6.06756
  augment   305.53869   311.35494   306.13344     0.45429    -0.61097     5.34798
  Kinetic  2880.90607  2936.25185  2886.17664     4.34973    -5.73231    51.55511
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80952    -0.74844    -0.80148     0.01283    -0.00006     0.06831
  in kB      -0.15064    -0.13927    -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   -.143E-02 -.141E-02 -.205E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.780E+00 -.209E+01 0.102E+01   -.144E-02 0.110E-02 -.218E-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 -.120E-03 -.124E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.487E-04 -.114E-03 -.292E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.379E-03 -.315E-03 -.582E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.531E-04 -.203E-03 -.243E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.303E-04 0.214E-04 -.567E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.926E-04 0.705E-04 -.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   -.274E-03 0.173E-03 -.663E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.851E-04 -.663E-04 0.173E-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   -.727E-04 0.630E-04 -.309E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.114E-02 -.120E-03 -.109E-02
   0.161E+02 -.269E+02 -.251E+03   -.495E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.437E-03 0.214E-03 0.225E-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-02 0.122E-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   0.103E-02 -.128E-02 0.506E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.369E-04 -.524E-05 -.871E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.322E-03 -.333E-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   0.142E-04 -.499E-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   0.149E-03 0.909E-04 0.766E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.455E-04 -.250E-04 -.715E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.254E-03 0.133E-03 -.840E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.150E-03 -.104E-03 0.113E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.193E-04 0.972E-05 -.259E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.257E-03 -.493E-04 -.368E-03
   0.260E+03 -.759E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   -.167E-02 0.543E-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   0.635E-03 0.454E-03 -.133E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.588E-03 -.566E-03 -.348E-04
 -----------------------------------------------------------------------------------------------
   0.220E+00 -.143E+01 0.287E+00   0.000E+00 0.114E-12 -.398E-12   -.221E+00 0.143E+01 -.277E+00   0.112E-02 -.674E-03 -.920E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001600     -0.001808     -0.011655
      9.43321     11.41925      9.27415         0.002229     -0.005074     -0.009759
     11.17089     10.08594     11.20853        -0.000208     -0.000826     -0.004713
     10.78527      8.42036      8.15802        -0.003341     -0.004772      0.000381
      8.01872      8.65475     10.88428        -0.001381     -0.005002     -0.002800
      9.86849      6.77369     10.15149        -0.004330      0.001895      0.001469
      8.07026      8.11469      8.19945         0.000205     -0.001552      0.003485
     10.86514     11.27777      7.96453         0.000686      0.003998      0.002968
      8.00020     11.50185     10.58801         0.001900      0.003308     -0.000210
      8.16183     11.64147      7.87079         0.002910     -0.002381      0.004702
      9.95015     13.20856      9.68152        -0.006458     -0.000232     -0.004405
     12.55294      9.92499      9.84746        -0.000420     -0.000182      0.004861
      9.73974     10.27033     12.51300        -0.016306      0.006383      0.035483
     12.06613     11.59334     11.95741        -0.000051     -0.001767      0.000149
     11.92096      8.63025     12.18368         0.001850      0.000914      0.003411
     11.54747      8.22380      7.30798         0.000902     -0.001587     -0.000684
      7.14898      8.59676     11.64736        -0.001050     -0.006870      0.002499
     10.13536      5.70649     10.51851        -0.000330     -0.003394     -0.006047
      7.27000      7.83882      7.40687        -0.006489      0.002309     -0.004471
     11.65402     11.33235      7.11781         0.001662      0.003806      0.000250
      7.09587     11.68680     11.28807         0.000993      0.002227      0.003147
      7.39607     11.81042      7.01634         0.001474      0.004894      0.000602
     10.24505     14.30657      9.91004        -0.002555      0.002937     -0.002802
     13.48117      9.83841      9.15970         0.002874     -0.002413      0.003114
      9.00598     10.38922     13.40219         0.022832      0.000059     -0.025010
     12.63335     12.48466     12.43570        -0.001339      0.001983      0.000109
     12.38988      7.76207     12.79289         0.005342      0.003146      0.005925
 -----------------------------------------------------------------------------------
    total drift:                                0.000099      0.000250      0.000596


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53548947 eV

  energy  without entropy=     -215.53548947  energy(sigma->0) =     -215.53548947
 
 d Force =-0.2543490E-05[-0.125E-04, 0.739E-05]  d Energy =-0.3152447E-05 0.609E-06
 d Force = 0.3792783E+00[ 0.379E+00, 0.379E+00]  d Ewald  = 0.3792783E+00-0.125E-07


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


    POTLOK:  cpu time    1.2407: real time    1.2437


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


 Finite differences progress:
  Degree of freedom:  12/ 15
  Displacement:        1/  2
  Total:              23/ 30
    WAVPRE:  cpu time    0.3387: real time    0.3410
    FEWALD:  cpu time    0.0009: real time    0.0009
    ORTHCH:  cpu time    0.2751: real time    0.2758
     LOOP+:  cpu time   42.8840: real time   43.0326


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


    POTLOK:  cpu time    0.7681: real time    0.7848
    SETDIJ:  cpu time    0.4669: real time    0.4681
     EDDAV:  cpu time    3.8389: real time    3.8482
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8461: real time    0.8482
    MIXING:  cpu time    0.0201: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.9403: real time    5.9696

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.1137562E-04  (-0.5575817E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709477 magnetization 

 Broyden mixing:
  rms(total) = 0.16909E-02    rms(broyden)= 0.16895E-02
  rms(prec ) = 0.17271E-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   =    -33038.60193364
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39270380
  PAW double counting   =     16385.64137594   -16389.04561375
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.51062071
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53547817 eV

  energy without entropy =     -215.53547817  energy(sigma->0) =     -215.53547817


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7750: real time    0.7803
    SETDIJ:  cpu time    0.4674: real time    0.4686
    EDDIAG:  cpu time    0.7398: real time    0.7416
  RMM-DIIS:  cpu time    3.5352: real time    3.5438
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8479: real time    0.8500
    MIXING:  cpu time    0.0204: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4050: real time    6.4240

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.7475050E-05  (-0.1010263E-04)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709939 magnetization 

 Broyden mixing:
  rms(total) = 0.99024E-03    rms(broyden)= 0.98993E-03
  rms(prec ) = 0.10270E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4024
  1.4024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19022468
  -Hartree energ DENC   =    -33038.63241213
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39392944
  PAW double counting   =     16386.15770240   -16389.56183899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48147656
  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     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7745: real time    0.7799
    SETDIJ:  cpu time    0.4679: real time    0.4690
    EDDIAG:  cpu time    0.7380: real time    0.7398
  RMM-DIIS:  cpu time    3.5867: real time    3.5955
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8468: real time    0.8488
    MIXING:  cpu time    0.0214: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    6.4544: real time    6.4737

 eigenvalue-minimisations  :   192
 total energy-change (2. order) : 0.7438284E-06  (-0.5658366E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709792 magnetization 

 Broyden mixing:
  rms(total) = 0.41255E-03    rms(broyden)= 0.41206E-03
  rms(prec ) = 0.43232E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5124
  0.9253  2.0996

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19022468
  -Hartree energ DENC   =    -33038.65742091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39483965
  PAW double counting   =     16386.55277935   -16389.95758660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45670659
  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     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7668: real time    0.7718
    SETDIJ:  cpu time    0.4668: real time    0.4680
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.1654: real time    3.1731
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    5.1587: real time    5.1744

 eigenvalue-minimisations  :   175
 total energy-change (2. order) : 0.7761992E-07  (-0.9653585E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709792 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.19022468
  -Hartree energ DENC   =    -33038.66937867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39514473
  PAW double counting   =     16386.79586728   -16390.20101476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44471359
  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 -85.2787       2 -85.2714       3 -85.2752       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 :  -6.0214     XC(G=0):  -0.5937     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4886      2.00000
      2     -48.4733      2.00000
      3     -48.4708      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     -28.8832      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      -1.1889      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   2.163  -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    0.8504: real time    0.8524
    FORLOC:  cpu time    0.1454: real time    0.1457
    FORNL :  cpu time    3.5744: real time    3.5831
    STRESS:  cpu time   11.2099: real time   11.2373
    FORCOR:  cpu time    0.9036: real time    0.9058
    FORHAR:  cpu time    0.3174: real time    0.3181
    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    7864.80553  7906.21429  6710.15919    47.96408   -19.45436   404.74413
  Hartree 11250.85278 11643.64335 10144.17100    73.16588   -57.66892   725.38063
  E(xc)    -741.38590  -743.56915  -741.59698    -0.17272     0.22512    -2.04127
  Local  -21225.03967-21724.50438-18969.90603  -126.28855    83.85316 -1191.03757
  n-local  -353.31130  -347.00797  -352.77182     0.53244    -0.60479     6.07544
  augment   305.53700   311.35408   306.13156     0.45459    -0.61114     5.35003
  Kinetic  2880.92879  2936.27921  2886.22928     4.35073    -5.73116    51.55001
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77406    -0.75188    -0.74510     0.00644     0.00791     0.02141
  in kB      -0.14404    -0.13991    -0.13865     0.00120     0.00147     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   -.631E-03 0.144E-02 0.203E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.102E+01   -.594E-03 -.124E-02 0.405E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.561E-01 -.178E+01   -.390E-02 0.380E-03 0.249E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.728E-03 0.110E-03 0.521E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.663E-03 0.371E-03 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   -.317E-03 0.785E-03 -.624E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.600E-03 0.336E-03 0.719E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.771E-03 0.718E-05 0.537E-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-03 -.320E-03 0.212E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.603E-03 -.214E-03 0.800E-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-03 -.803E-03 0.540E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.487E-03 -.654E-04 -.569E-03
   0.158E+02 -.268E+02 -.251E+03   -.462E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.176E-02 0.254E-03 0.175E-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   -.242E-04 0.896E-03 0.109E-02
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.968E-04 -.727E-03 0.121E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.244E-03 -.223E-04 0.512E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.449E-03 0.508E-03 0.104E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.155E-03 0.111E-03 0.218E-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   0.131E-03 0.869E-04 0.236E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.260E-03 0.637E-04 0.733E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.440E-03 -.279E-03 0.107E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.139E-03 -.371E-04 0.260E-03
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.175E-03 -.126E-03 0.247E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.481E-03 -.426E-04 -.267E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.386E+02 -.623E+01 -.467E+02   0.212E-02 -.276E-03 -.162E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.394E-03 0.151E-03 0.728E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.390E-03 -.577E-05 0.753E-03
 -----------------------------------------------------------------------------------------------
   0.172E+00 -.142E+01 0.290E+00   -.568E-13 0.568E-13 -.568E-12   -.168E+00 0.142E+01 -.303E+00   -.388E-02 0.134E-02 0.123E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001929     -0.002229     -0.011367
      9.43321     11.41925      9.27415         0.001951     -0.004617     -0.009541
     11.17089     10.08594     11.20853         0.003629     -0.001371     -0.006872
     10.78527      8.42036      8.15802        -0.003526     -0.004535      0.000801
      8.01872      8.65475     10.88428        -0.000813     -0.005018     -0.003538
      9.86849      6.77369     10.15149        -0.004344      0.002437      0.001379
      8.07026      8.11469      8.19945         0.000368     -0.001488      0.003587
     10.86514     11.27777      7.96453         0.000483      0.003860      0.003398
      8.00020     11.50185     10.58801         0.002445      0.003215     -0.000959
      8.16183     11.64147      7.87079         0.003025     -0.002418      0.004800
      9.95015     13.20856      9.68152        -0.006464     -0.000802     -0.004406
     12.55294      9.92499      9.84746        -0.000847     -0.000125      0.005206
      9.73974     10.27033     12.51300         0.028884     -0.001011     -0.022991
     12.06613     11.59334     11.95741        -0.000793     -0.002437     -0.000101
     11.92096      8.63025     12.18368         0.001237      0.001625      0.003085
     11.54747      8.22380      7.30798         0.001087     -0.001661     -0.000902
      7.14898      8.59676     11.64736        -0.001348     -0.006868      0.002840
     10.13536      5.70649     10.51851        -0.000293     -0.003656     -0.005918
      7.27000      7.83882      7.40687        -0.006672      0.002265     -0.004568
     11.65402     11.33235      7.11781         0.001839      0.003854      0.000052
      7.09587     11.68680     11.28807         0.000684      0.002302      0.003421
      7.39607     11.81042      7.01634         0.001306      0.004938      0.000486
     10.24505     14.30657      9.91004        -0.002515      0.003239     -0.002721
     13.48117      9.83841      9.15970         0.002955     -0.002400      0.003115
      9.00598     10.38922     13.40119        -0.025058      0.007771      0.035210
     12.63335     12.48466     12.43570        -0.000953      0.002432      0.000309
     12.38988      7.76207     12.79289         0.005661      0.002699      0.006196
 -----------------------------------------------------------------------------------
    total drift:                                0.000482     -0.000045     -0.000631


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



  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 =-0.5100031E-05[-0.352E-04, 0.250E-04]  d Energy =-0.4645590E-05-0.454E-06
 d Force =-0.6765072E+00[-0.677E+00,-0.676E+00]  d Ewald  =-0.6765072E+00 0.351E-08


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


    POTLOK:  cpu time    1.2344: real time    1.2374


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


 Finite differences progress:
  Degree of freedom:  12/ 15
  Displacement:        2/  2
  Total:              24/ 30
    WAVPRE:  cpu time    0.3374: real time    0.3397
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.2754: real time    0.2761
     LOOP+:  cpu time   43.3365: real time   43.4818


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


    POTLOK:  cpu time    0.7627: real time    0.7918
    SETDIJ:  cpu time    0.4674: real time    0.4686
     EDDAV:  cpu time    3.7586: real time    3.7678
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8493: real time    0.8513
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    5.8583: real time    5.8998

 eigenvalue-minimisations  :   204
 total energy-change (2. order) :-0.2505385E-05  (-0.2743620E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706375 magnetization 

 Broyden mixing:
  rms(total) = 0.10850E-02    rms(broyden)= 0.10839E-02
  rms(prec ) = 0.11109E-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   =    -33038.20196765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39227392
  PAW double counting   =     16386.84798563   -16390.25330698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37588989
  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     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7700: real time    0.7752
    SETDIJ:  cpu time    0.4665: real time    0.4677
    EDDIAG:  cpu time    0.7379: real time    0.7397
  RMM-DIIS:  cpu time    3.5947: real time    3.6035
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8519
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4590: real time    6.4780

 eigenvalue-minimisations  :   195
 total energy-change (2. order) :-0.3662379E-05  (-0.5497083E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706748 magnetization 

 Broyden mixing:
  rms(total) = 0.66107E-03    rms(broyden)= 0.66068E-03
  rms(prec ) = 0.68687E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1298
  1.1298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.17338629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39119548
  PAW double counting   =     16386.42693954   -16389.83252256
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40313480
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549107 eV

  energy without entropy =     -215.53549107  energy(sigma->0) =     -215.53549107


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7732: real time    0.7785
    SETDIJ:  cpu time    0.4670: real time    0.4681
    EDDIAG:  cpu time    0.7393: real time    0.7411
  RMM-DIIS:  cpu time    3.4987: real time    3.5072
    ORTHCH:  cpu time    0.0192: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8499: real time    0.8519
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.3685: real time    6.3874

 eigenvalue-minimisations  :   193
 total energy-change (2. order) : 0.3677123E-06  (-0.2270644E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706014 magnetization 

 Broyden mixing:
  rms(total) = 0.38070E-03    rms(broyden)= 0.38020E-03
  rms(prec ) = 0.40120E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2727
  0.8377  1.7077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.16002077
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39065216
  PAW double counting   =     16386.18525535   -16389.59022500
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41657000
  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     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7752: real time    0.7801
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7391: real time    0.7409
  RMM-DIIS:  cpu time    3.2060: real time    3.2138
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8511: real time    0.8531
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    6.0789: real time    6.0968

 eigenvalue-minimisations  :   176
 total energy-change (2. order) :-0.1119806E-06  (-0.8549197E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707028 magnetization 

 Broyden mixing:
  rms(total) = 0.24547E-03    rms(broyden)= 0.24472E-03
  rms(prec ) = 0.26969E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2357
  2.2161  0.9917  0.4993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.14440697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39030296
  PAW double counting   =     16385.98340884   -16389.38844461
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43176859
  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     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7739: real time    0.7788
    SETDIJ:  cpu time    0.4673: real time    0.4684
    EDDIAG:  cpu time    0.7380: real time    0.7399
  RMM-DIIS:  cpu time    2.5200: real time    2.5262
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.5185: real time    4.5326

 eigenvalue-minimisations  :   129
 total energy-change (2. order) :-0.1095759E-07  (-0.1838191E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707028 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.65703204
  -Hartree energ DENC   =    -33038.14221298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39019959
  PAW double counting   =     16385.88998993   -16389.29469641
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43418851
  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 :  -6.0220     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      -1.1896      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   0.283   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    0.8509: real time    0.8530
    FORLOC:  cpu time    0.1436: real time    0.1439
    FORNL :  cpu time    3.5721: real time    3.5808
    STRESS:  cpu time   11.2105: real time   11.2378
    FORCOR:  cpu time    0.9030: real time    0.9052
    FORHAR:  cpu time    0.3170: real time    0.3177
    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    7864.69860  7905.84857  6710.09866    48.04886   -19.56866   404.83356
  Hartree 11250.72394 11643.29560 10144.12147    73.23559   -57.70303   725.39286
  E(xc)    -741.38059  -743.56416  -741.59157    -0.17251     0.22493    -2.04109
  Local  -21224.81306-21723.80297-18969.81030  -126.44416    83.98377 -1191.11614
  n-local  -353.30345  -346.99916  -352.76369     0.53253    -0.60194     6.07174
  augment   305.53748   311.35499   306.13256     0.45448    -0.61065     5.34898
  Kinetic  2880.89976  2936.26014  2886.19497     4.34316    -5.73070    51.54906
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79863    -0.76831    -0.77921    -0.00205    -0.00628     0.03896
  in kB      -0.14861    -0.14297    -0.14500    -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   -.372E-03 -.550E-03 -.554E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.428E-03 0.211E-03 -.727E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.554E-01 -.178E+01   0.234E-03 -.554E-03 -.106E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.322E-04 -.484E-04 -.125E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.164E-03 -.135E-03 -.179E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.626E-05 -.131E-03 -.643E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.524E-04 -.387E-04 -.905E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.734E-05 -.451E-04 -.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   -.206E-03 0.307E-04 -.241E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.443E-04 -.798E-05 -.913E-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   -.131E-03 0.405E-04 -.214E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.906E-04 -.168E-03 -.303E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.841E-04 -.211E-03 -.222E-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   0.906E-04 -.359E-03 -.402E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.564E-04 -.282E-03 -.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   -.351E-04 0.139E-04 0.465E-05
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.682E-04 -.130E-03 -.321E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.194E-04 0.496E-04 -.971E-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   0.736E-04 0.338E-04 0.351E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.642E-04 -.103E-03 -.667E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.119E-03 -.134E-04 -.360E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.550E-04 -.507E-04 0.265E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   -.229E-03 -.314E-04 -.300E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.185E-03 -.184E-03 -.184E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.112E-02 -.614E-04 0.161E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.126E-02 0.396E-03 -.517E-04
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.275E-04 -.318E-03 -.162E-03
 -----------------------------------------------------------------------------------------------
   0.204E+00 -.144E+01 0.282E+00   0.568E-12 0.227E-12 -.227E-12   -.203E+00 0.144E+01 -.278E+00   -.125E-02 -.265E-02 -.449E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001700     -0.001927     -0.011568
      9.43321     11.41925      9.27415         0.002059     -0.005104     -0.009660
     11.17089     10.08594     11.20853         0.001710      0.000372     -0.004888
     10.78527      8.42036      8.15802        -0.003338     -0.004697      0.000438
      8.01872      8.65475     10.88428        -0.001141     -0.005025     -0.003153
      9.86849      6.77369     10.15149        -0.004320      0.001963      0.001444
      8.07026      8.11469      8.19945         0.000174     -0.001569      0.003455
     10.86514     11.27777      7.96453         0.000684      0.003977      0.003011
      8.00020     11.50185     10.58801         0.002111      0.003304     -0.000588
      8.16183     11.64147      7.87079         0.002908     -0.002324      0.004649
      9.95015     13.20856      9.68152        -0.006382     -0.000223     -0.004362
     12.55294      9.92499      9.84746        -0.000470     -0.000183      0.004966
      9.73974     10.27033     12.51300         0.006046      0.002516      0.006409
     12.06613     11.59334     11.95741         0.012366      0.015312      0.009297
     11.92096      8.63025     12.18368         0.001611      0.001149      0.003179
     11.54747      8.22380      7.30798         0.000923     -0.001602     -0.000707
      7.14898      8.59676     11.64736        -0.001200     -0.006855      0.002700
     10.13536      5.70649     10.51851        -0.000324     -0.003428     -0.006014
      7.27000      7.83882      7.40687        -0.006507      0.002314     -0.004475
     11.65402     11.33235      7.11781         0.001668      0.003817      0.000251
      7.09587     11.68680     11.28807         0.000855      0.002248      0.003308
      7.39607     11.81042      7.01634         0.001447      0.004882      0.000605
     10.24505     14.30657      9.91004        -0.002571      0.002934     -0.002802
     13.48117      9.83841      9.15970         0.002787     -0.002377      0.003199
      9.00598     10.38922     13.40169        -0.000998      0.003932      0.005086
     12.63385     12.48466     12.43570        -0.013851     -0.016447     -0.009798
     12.38988      7.76207     12.79289         0.005453      0.003042      0.006017
 -----------------------------------------------------------------------------------
    total drift:                                0.000227      0.000133      0.000346


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



  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 = 0.6372999E-05[-0.438E-05, 0.171E-04]  d Energy = 0.6000610E-05 0.372E-06
 d Force = 0.5331926E+00[ 0.533E+00, 0.533E+00]  d Ewald  = 0.5331926E+00-0.604E-08


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


    POTLOK:  cpu time    1.2411: real time    1.2442


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


 Finite differences progress:
  Degree of freedom:  13/ 15
  Displacement:        1/  2
  Total:              25/ 30
    WAVPRE:  cpu time    0.3373: real time    0.3406
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2753: real time    0.2760
     LOOP+:  cpu time   48.6601: real time   48.8261


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


    POTLOK:  cpu time    0.7676: real time    0.8113
    SETDIJ:  cpu time    0.4677: real time    0.4689
     EDDAV:  cpu time    3.7599: real time    3.7691
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8464: real time    0.8484
    MIXING:  cpu time    0.0199: real time    0.0199
    --------------------------------------------
      LOOP:  cpu time    5.8616: real time    5.9177

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.3343095E-05  (-0.5441921E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709414 magnetization 

 Broyden mixing:
  rms(total) = 0.13042E-02    rms(broyden)= 0.13025E-02
  rms(prec ) = 0.13358E-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   =    -33038.48175697
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39244565
  PAW double counting   =     16385.86190796   -16389.26649822
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48679487
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548747 eV

  energy without entropy =     -215.53548747  energy(sigma->0) =     -215.53548747


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7751: real time    0.7797
    SETDIJ:  cpu time    0.4681: real time    0.4693
    EDDIAG:  cpu time    0.7418: real time    0.7436
  RMM-DIIS:  cpu time    3.5621: real time    3.5708
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8467: real time    0.8488
    MIXING:  cpu time    0.0206: real time    0.0206
    --------------------------------------------
      LOOP:  cpu time    6.4337: real time    6.4522

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.4953356E-05  (-0.6920812E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709049 magnetization 

 Broyden mixing:
  rms(total) = 0.80742E-03    rms(broyden)= 0.80709E-03
  rms(prec ) = 0.83499E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4227
  1.4227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.50251341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39314469
  PAW double counting   =     16386.17091302   -16389.57531908
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46692664
  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


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7763: real time    0.7814
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7424: real time    0.7442
  RMM-DIIS:  cpu time    3.2677: real time    3.2756
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8472: real time    0.8492
    MIXING:  cpu time    0.0211: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    6.1409: real time    6.1591

 eigenvalue-minimisations  :   179
 total energy-change (2. order) : 0.2343040E-06  (-0.3184236E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709734 magnetization 

 Broyden mixing:
  rms(total) = 0.35746E-03    rms(broyden)= 0.35691E-03
  rms(prec ) = 0.37798E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4278
  0.8749  1.9807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.51807923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39385370
  PAW double counting   =     16386.42731159   -16389.83231096
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45147627
  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     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7696: real time    0.7747
    SETDIJ:  cpu time    0.4671: real time    0.4682
    EDDIAG:  cpu time    0.7425: real time    0.7443
  RMM-DIIS:  cpu time    3.0247: real time    3.0321
    ORTHCH:  cpu time    0.0193: real time    0.0193
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8464: real time    0.8485
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.8912: real time    5.9089

 eigenvalue-minimisations  :   164
 total energy-change (2. order) :-0.1797234E-06  (-0.7355764E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708396 magnetization 

 Broyden mixing:
  rms(total) = 0.21312E-03    rms(broyden)= 0.21225E-03
  rms(prec ) = 0.23502E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2461
  2.2200  0.9588  0.5596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.53247899
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39406047
  PAW double counting   =     16386.58277177   -16389.98739689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43765771
  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     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7690: real time    0.7743
    SETDIJ:  cpu time    0.4678: real time    0.4690
    EDDIAG:  cpu time    0.7415: real time    0.7433
  RMM-DIIS:  cpu time    2.4529: real time    2.4589
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4505: real time    4.4649

 eigenvalue-minimisations  :   126
 total energy-change (2. order) : 0.8415736E-07  (-0.1487912E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708396 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.04682347
  -Hartree energ DENC   =    -33038.53094233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39406242
  PAW double counting   =     16386.62072106   -16390.02567228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43887014
  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 -62.2169       7 -62.2188       8 -62.1560       9 -62.1527      10 -62.2116
      11 -62.2143      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 :  -6.0212     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     -28.7692      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      -1.1888      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  12.981
    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    0.8510: real time    0.8531
    FORLOC:  cpu time    0.1453: real time    0.1457
    FORNL :  cpu time    3.5730: real time    3.5817
    STRESS:  cpu time   11.2105: real time   11.2378
    FORCOR:  cpu time    0.9032: real time    0.9054
    FORHAR:  cpu time    0.3170: real time    0.3178
    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    7864.32757  7906.33489  6710.37316    47.93254   -19.36091   404.77310
  Hartree 11250.51131 11643.63201 10144.39787    73.11000   -57.62406   725.31759
  E(xc)    -741.38538  -743.56768  -741.59551    -0.17282     0.22528    -2.04126
  Local  -21224.24509-21724.58425-18970.35644  -126.19091    83.72441 -1190.97432
  n-local  -353.30597  -347.01115  -352.76982     0.53101    -0.60640     6.07137
  augment   305.53801   311.35378   306.13219     0.45442    -0.61141     5.34902
  Kinetic  2880.93594  2936.27143  2886.21114     4.35738    -5.73254    51.55640
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78491    -0.73229    -0.76872     0.02163     0.01437     0.05191
  in kB      -0.14606    -0.13627    -0.14305     0.00403     0.00267     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   -.327E-04 0.156E-03 -.142E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.766E-04 0.166E-03 -.817E-05
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.565E-01 -.178E+01   0.113E-02 0.866E-03 0.789E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.928E-04 0.353E-04 0.104E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.983E-04 0.168E-05 -.141E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.145E-04 0.130E-03 -.492E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.111E-03 0.827E-04 0.994E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.204E-05 0.100E-03 0.136E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.144E-03 0.770E-04 -.588E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   0.926E-04 -.256E-04 0.977E-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   0.211E-03 0.117E-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   0.364E-03 0.247E-03 0.604E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.131E-03 0.286E-03 0.258E-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   0.456E-03 0.108E-02 0.654E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.399E-03 0.569E-05 0.351E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.343E-04 -.116E-04 -.269E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.765E-04 -.356E-04 -.205E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.357E-04 -.869E-04 0.190E-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   -.463E-04 -.647E-05 -.456E-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 0.152E-03 0.769E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.225E-04 0.141E-03 0.139E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.613E-05 0.165E-04 -.814E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.408E-03 0.702E-04 0.338E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.275E-03 0.315E-03 0.238E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.290E-03 0.277E-03 0.911E-04
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   -.169E-02 -.671E-03 -.889E-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 0.241E-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   0.273E-02 0.362E-02 0.311E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001875     -0.002088     -0.011520
      9.43321     11.41925      9.27415         0.002097     -0.004613     -0.009691
     11.17089     10.08594     11.20853         0.001472     -0.002693     -0.006379
     10.78527      8.42036      8.15802        -0.003477     -0.004612      0.000711
      8.01872      8.65475     10.88428        -0.000947     -0.004985     -0.003235
      9.86849      6.77369     10.15149        -0.004304      0.002310      0.001433
      8.07026      8.11469      8.19945         0.000343     -0.001450      0.003527
     10.86514     11.27777      7.96453         0.000554      0.003895      0.003308
      8.00020     11.50185     10.58801         0.002330      0.003209     -0.000631
      8.16183     11.64147      7.87079         0.002961     -0.002495      0.004745
      9.95015     13.20856      9.68152        -0.006486     -0.000693     -0.004425
     12.55294      9.92499      9.84746        -0.000721     -0.000132      0.005069
      9.73974     10.27033     12.51300         0.006718      0.002782      0.005956
     12.06613     11.59334     11.95741        -0.013142     -0.019614     -0.009287
     11.92096      8.63025     12.18368         0.001508      0.001599      0.003216
     11.54747      8.22380      7.30798         0.001040     -0.001632     -0.000847
      7.14898      8.59676     11.64736        -0.001251     -0.006858      0.002739
     10.13536      5.70649     10.51851        -0.000301     -0.003583     -0.005974
      7.27000      7.83882      7.40687        -0.006620      0.002262     -0.004553
     11.65402     11.33235      7.11781         0.001792      0.003841      0.000087
      7.09587     11.68680     11.28807         0.000762      0.002286      0.003338
      7.39607     11.81042      7.01634         0.001368      0.004967      0.000504
     10.24505     14.30657      9.91004        -0.002520      0.003175     -0.002762
     13.48117      9.83841      9.15970         0.003007     -0.002422      0.003013
      9.00598     10.38922     13.40169        -0.001350      0.003890      0.005343
     12.63285     12.48466     12.43570         0.011507      0.020890      0.010211
     12.38988      7.76207     12.79289         0.005534      0.002763      0.006103
 -----------------------------------------------------------------------------------
    total drift:                                0.000088     -0.000106      0.000077


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



  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 = 0.1172297E-05[-0.115E-04, 0.139E-04]  d Energy = 0.1460565E-05-0.288E-06
 d Force =-0.3897914E+00[-0.390E+00,-0.390E+00]  d Ewald  =-0.3897914E+00 0.461E-07


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


    POTLOK:  cpu time    1.2382: real time    1.2412


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


 Finite differences progress:
  Degree of freedom:  13/ 15
  Displacement:        2/  2
  Total:              26/ 30
    WAVPRE:  cpu time    0.3376: real time    0.3405
    FEWALD:  cpu time    0.0008: real time    0.0008
    ORTHCH:  cpu time    0.2754: real time    0.2761
     LOOP+:  cpu time   48.1561: real time   48.3341


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


    POTLOK:  cpu time    0.7699: real time    0.7733
    SETDIJ:  cpu time    0.4681: real time    0.4692
     EDDAV:  cpu time    3.9131: real time    3.9226
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8498: real time    0.8519
    MIXING:  cpu time    0.0202: real time    0.0202
    --------------------------------------------
      LOOP:  cpu time    6.0213: real time    6.0375

 eigenvalue-minimisations  :   216
 total energy-change (2. order) : 0.6040606E-05  (-0.2786589E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705363 magnetization 

 Broyden mixing:
  rms(total) = 0.13480E-02    rms(broyden)= 0.13471E-02
  rms(prec ) = 0.13803E-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   =    -33038.16696162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39120562
  PAW double counting   =     16386.64205143   -16390.04707025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37003848
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548633 eV

  energy without entropy =     -215.53548633  energy(sigma->0) =     -215.53548633


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7748: real time    0.7796
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7387: real time    0.7405
  RMM-DIIS:  cpu time    3.5126: real time    3.5212
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8521
    MIXING:  cpu time    0.0208: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.3836: real time    6.4022

 eigenvalue-minimisations  :   191
 total energy-change (2. order) :-0.2306202E-05  (-0.4765148E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705925 magnetization 

 Broyden mixing:
  rms(total) = 0.77848E-03    rms(broyden)= 0.77817E-03
  rms(prec ) = 0.80728E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4853
  1.4853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.13737126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39015750
  PAW double counting   =     16386.21182132   -16389.61717154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.39825161
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548863 eV

  energy without entropy =     -215.53548863  energy(sigma->0) =     -215.53548863


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7846: real time    0.7866
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7376: real time    0.7394
  RMM-DIIS:  cpu time    3.3565: real time    3.3647
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8496: real time    0.8517
    MIXING:  cpu time    0.0209: real time    0.0209
    --------------------------------------------
      LOOP:  cpu time    6.2359: real time    6.2513

 eigenvalue-minimisations  :   184
 total energy-change (2. order) : 0.3050991E-06  (-0.3346112E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5704925 magnetization 

 Broyden mixing:
  rms(total) = 0.40159E-03    rms(broyden)= 0.40109E-03
  rms(prec ) = 0.43457E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2928
  0.7246  1.8610

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.11910559
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38933215
  PAW double counting   =     16385.87862052   -16389.28321801
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41644435
  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     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7778: real time    0.7831
    SETDIJ:  cpu time    0.4669: real time    0.4680
    EDDIAG:  cpu time    0.7375: real time    0.7394
  RMM-DIIS:  cpu time    2.9938: real time    3.0011
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8501: real time    0.8522
    MIXING:  cpu time    0.0213: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.8667: real time    5.8844

 eigenvalue-minimisations  :   162
 total energy-change (2. order) : 0.2415836E-06  (-0.7922053E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706231 magnetization 

 Broyden mixing:
  rms(total) = 0.21243E-03    rms(broyden)= 0.21156E-03
  rms(prec ) = 0.23257E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2291
  2.1971  0.9656  0.5248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.10564753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38913118
  PAW double counting   =     16385.72786367   -16389.13281667
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42934570
  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     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7725: real time    0.7774
    SETDIJ:  cpu time    0.4677: real time    0.4689
    EDDIAG:  cpu time    0.7377: real time    0.7395
  RMM-DIIS:  cpu time    2.3852: real time    2.3910
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3824: real time    4.3962

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.6227492E-07  (-0.1125954E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.61694145
  -Hartree energ DENC   =    -33038.10457153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38911132
  PAW double counting   =     16385.65462531   -16389.05933159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43064850
  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 :  -6.0224     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      -1.1900      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   0.283   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    0.8523: real time    0.8544
    FORLOC:  cpu time    0.1449: real time    0.1453
    FORNL :  cpu time    3.5728: real time    3.5816
    STRESS:  cpu time   11.2115: real time   11.2388
    FORCOR:  cpu time    0.9025: real time    0.9047
    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    7864.33629  7906.17391  6710.09553    47.94250   -19.50304   404.69953
  Hartree 11250.45871 11643.52421 10144.11357    73.19952   -57.63741   725.32022
  E(xc)    -741.37997  -743.56249  -741.59047    -0.17276     0.22502    -2.04134
  Local  -21224.20206-21724.34838-18969.80095  -126.31435    83.85085 -1190.91985
  n-local  -353.29873  -346.99886  -352.76152     0.53466    -0.60169     6.07348
  augment   305.53799   311.35459   306.13249     0.45475    -0.61077     5.34909
  Kinetic  2880.90551  2936.23926  2886.19063     4.34629    -5.73511    51.55359
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.80358    -0.77906    -0.78203    -0.00939    -0.01215     0.03471
  in kB      -0.14953    -0.14497    -0.14552    -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   -.145E-03 -.378E-03 -.132E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.246E-03 -.778E-04 -.249E-03
   -.467E+03 -.396E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.563E-01 -.177E+01   -.940E-03 -.849E-03 -.923E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.101E-03 -.540E-04 -.137E-03
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.131E-03 -.295E-04 0.956E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.187E-04 -.156E-03 0.284E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.103E-03 -.712E-04 -.991E-04
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.171E-05 -.116E-03 -.192E-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 -.886E-04 0.574E-05
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.108E-03 0.108E-04 -.116E-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   -.250E-03 -.340E-04 -.251E-03
   -.250E+03 0.694E+01 0.557E+01   0.235E+03 -.561E+01 0.489E+01   0.143E+02 -.133E+01 -.105E+02   -.184E-03 -.316E-03 -.240E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.281E-03 -.319E-03 -.162E-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   -.545E-03 -.877E-03 -.664E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.266E-03 -.250E-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   -.380E-04 0.145E-04 0.491E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.484E-04 0.116E-04 -.372E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.135E-04 0.961E-04 -.266E-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   0.920E-04 0.330E-04 0.890E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.116E-03 -.184E-03 -.954E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.745E-04 -.168E-03 -.960E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.162E-04 -.387E-04 0.228E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.485E-03 -.108E-03 -.485E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.163E-03 -.374E-03 -.334E-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 -.357E-03 -.155E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.295E+02 -.465E+02 -.249E+02   0.105E-02 0.124E-02 0.179E-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 -.412E-03 -.167E-03
 -----------------------------------------------------------------------------------------------
   0.177E+00 -.143E+01 0.275E+00   0.568E-12 0.114E-12 -.284E-12   -.173E+00 0.143E+01 -.271E+00   -.352E-02 -.385E-02 -.435E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001685     -0.001851     -0.011426
      9.43321     11.41925      9.27415         0.002122     -0.005167     -0.009595
     11.17089     10.08594     11.20853         0.003217      0.000599     -0.004378
     10.78527      8.42036      8.15802        -0.003389     -0.004741      0.000450
      8.01872      8.65475     10.88428        -0.001229     -0.005086     -0.003140
      9.86849      6.77369     10.15149        -0.004319      0.001970      0.001459
      8.07026      8.11469      8.19945         0.000142     -0.001587      0.003390
     10.86514     11.27777      7.96453         0.000661      0.004022      0.003007
      8.00020     11.50185     10.58801         0.002030      0.003361     -0.000562
      8.16183     11.64147      7.87079         0.002883     -0.002339      0.004651
      9.95015     13.20856      9.68152        -0.006349     -0.000151     -0.004318
     12.55294      9.92499      9.84746        -0.000346     -0.000230      0.004548
      9.73974     10.27033     12.51300         0.005874      0.002691      0.006431
     12.06613     11.59334     11.95741         0.016941      0.026972      0.014602
     11.92096      8.63025     12.18368         0.001554      0.000531      0.003337
     11.54747      8.22380      7.30798         0.000933     -0.001610     -0.000727
      7.14898      8.59676     11.64736        -0.001150     -0.006862      0.002636
     10.13536      5.70649     10.51851        -0.000343     -0.003450     -0.006018
      7.27000      7.83882      7.40687        -0.006508      0.002311     -0.004443
     11.65402     11.33235      7.11781         0.001664      0.003801      0.000252
      7.09587     11.68680     11.28807         0.000907      0.002226      0.003239
      7.39607     11.81042      7.01634         0.001448      0.004871      0.000616
     10.24505     14.30657      9.91004        -0.002576      0.002871     -0.002789
     13.48117      9.83841      9.15970         0.002689     -0.002360      0.003343
      9.00598     10.38922     13.40169        -0.000913      0.003882      0.004965
     12.63335     12.48516     12.43570        -0.019677     -0.027962     -0.015461
     12.38988      7.76207     12.79289         0.005419      0.003287      0.005930
 -----------------------------------------------------------------------------------
    total drift:                                0.000510      0.000393      0.000169


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



  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 =-0.3810534E-05[-0.238E-04, 0.162E-04]  d Energy =-0.4259204E-05 0.449E-06
 d Force = 0.4298820E+00[ 0.430E+00, 0.430E+00]  d Ewald  = 0.4298820E+00 0.152E-07


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


    POTLOK:  cpu time    1.2371: real time    1.2401


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


 Finite differences progress:
  Degree of freedom:  14/ 15
  Displacement:        1/  2
  Total:              27/ 30
    WAVPRE:  cpu time    0.3371: real time    0.3398
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.2750: real time    0.2757
     LOOP+:  cpu time   48.2673: real time   48.4027


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


    POTLOK:  cpu time    0.7704: real time    0.7731
    SETDIJ:  cpu time    0.4682: real time    0.4693
     EDDAV:  cpu time    3.7544: real time    3.7635
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8468: real time    0.8489
    MIXING:  cpu time    0.0201: real time    0.0201
    --------------------------------------------
      LOOP:  cpu time    5.8600: real time    5.8751

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.6334085E-05  (-0.5548569E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710356 magnetization 

 Broyden mixing:
  rms(total) = 0.17112E-02    rms(broyden)= 0.17097E-02
  rms(prec ) = 0.17533E-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   =    -33038.49405843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39259595
  PAW double counting   =     16385.62033503   -16389.02491335
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.51480974
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548175 eV

  energy without entropy =     -215.53548175  energy(sigma->0) =     -215.53548175


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7727: real time    0.7778
    SETDIJ:  cpu time    0.4680: real time    0.4692
    EDDIAG:  cpu time    0.7400: real time    0.7418
  RMM-DIIS:  cpu time    3.5523: real time    3.5610
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8487: real time    0.8507
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    6.4216: real time    6.4405

 eigenvalue-minimisations  :   193
 total energy-change (2. order) :-0.5197184E-05  (-0.8361450E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709734 magnetization 

 Broyden mixing:
  rms(total) = 0.99900E-03    rms(broyden)= 0.99869E-03
  rms(prec ) = 0.10356E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4648
  1.4648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.52951022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39386355
  PAW double counting   =     16386.13520394   -16389.53938280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48103022
  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     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7750: real time    0.7807
    SETDIJ:  cpu time    0.4673: real time    0.4685
    EDDIAG:  cpu time    0.7408: real time    0.7426
  RMM-DIIS:  cpu time    3.5154: real time    3.5240
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8489: real time    0.8509
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    6.3876: real time    6.4070

 eigenvalue-minimisations  :   194
 total energy-change (2. order) : 0.5367256E-06  (-0.5378584E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5710845 magnetization 

 Broyden mixing:
  rms(total) = 0.51546E-03    rms(broyden)= 0.51506E-03
  rms(prec ) = 0.55635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2999
  0.7290  1.8708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.55239914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39490665
  PAW double counting   =     16386.54699329   -16389.95201051
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.45834549
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548641 eV

  energy without entropy =     -215.53548641  energy(sigma->0) =     -215.53548641


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7663: real time    0.7714
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7416: real time    0.7434
  RMM-DIIS:  cpu time    3.2898: real time    3.2978
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8481: real time    0.8502
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    6.1544: real time    6.1727

 eigenvalue-minimisations  :   180
 total energy-change (2. order) : 0.1154840E-06  (-0.1339610E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709289 magnetization 

 Broyden mixing:
  rms(total) = 0.27265E-03    rms(broyden)= 0.27197E-03
  rms(prec ) = 0.29895E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2336
  2.1968  0.9814  0.5227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.56917464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39517690
  PAW double counting   =     16386.74537478   -16390.14996585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44226629
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53548630 eV

  energy without entropy =     -215.53548630  energy(sigma->0) =     -215.53548630


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




--------------------------------------- Iteration     29(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7659: real time    0.7706
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7411: real time    0.7429
  RMM-DIIS:  cpu time    2.4484: real time    2.4544
    ORTHCH:  cpu time    0.0192: real time    0.0192
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.8480: real time    0.8501
    MIXING:  cpu time    0.0219: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.3123: real time    5.3282

 eigenvalue-minimisations  :   128
 total energy-change (2. order) : 0.1402659E-06  (-0.1849151E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709759 magnetization 

 Broyden mixing:
  rms(total) = 0.10263E-03    rms(broyden)= 0.10084E-03
  rms(prec ) = 0.10997E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2523
  2.3830  1.0672  1.0672  0.4918

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.57023488
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39519228
  PAW double counting   =     16386.83657026   -16390.24145377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44092885
  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     29(   6)  ---------------------------------------


    POTLOK:  cpu time    0.7655: real time    0.7708
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7412: real time    0.7430
  RMM-DIIS:  cpu time    2.2575: real time    2.2630
    ORTHCH:  cpu time    0.0191: real time    0.0192
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2510: real time    4.2649

 eigenvalue-minimisations  :   113
 total energy-change (2. order) : 0.8986899E-07  (-0.3464290E-08)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709759 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.08698328
  -Hartree energ DENC   =    -33038.57072096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39516044
  PAW double counting   =     16386.87902007   -16390.28405796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44025646
  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 -62.1577
       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 -62.2093      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 :  -6.0210     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      -1.1885      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  -7.279
  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    0.8530: real time    0.8550
    FORLOC:  cpu time    0.1447: real time    0.1451
    FORNL :  cpu time    3.5749: real time    3.5836
    STRESS:  cpu time   11.2119: real time   11.2393
    FORCOR:  cpu time    0.9033: real time    0.9055
    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    7864.69002  7906.00942  6710.37634    48.03903   -19.42655   404.90728
  Hartree 11250.77616 11643.40757 10144.40207    73.14914   -57.68779   725.39465
  E(xc)    -741.38599  -743.56935  -741.59661    -0.17258     0.22518    -2.04100
  Local  -21224.85547-21724.04337-18970.36156  -126.32421    83.85526 -1191.17564
  n-local  -353.31070  -347.01147  -352.77195     0.52885    -0.60661     6.06956
  augment   305.53769   311.35431   306.13245     0.45410    -0.61134     5.34891
  Kinetic  2880.92968  2936.29170  2886.21524     4.35395    -5.72836    51.55162
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77992    -0.72249    -0.76532     0.02829     0.01980     0.05538
  in kB      -0.14513    -0.13444    -0.14241     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   -.802E-04 -.374E-03 -.390E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.106E-03 0.679E-03 0.533E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.167E+01 -.558E-01 -.178E+01   0.469E-03 -.246E-03 0.548E-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 -.187E-04 -.112E-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 0.631E-05 0.146E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.434E-04 -.181E-03 0.608E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.132E-03 -.704E-04 -.126E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.187E-03 0.104E-03 -.325E-04
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.375E-04 0.117E-03 0.168E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.753E-04 0.595E-04 -.884E-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 0.290E-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   0.236E-03 0.173E-03 0.990E-04
   0.160E+02 -.268E+02 -.251E+03   -.479E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.101E-03 0.188E-03 0.230E-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   0.799E-03 0.930E-03 0.701E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.187E-03 0.169E-03 0.180E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.684E-04 -.207E-04 -.641E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.642E-04 -.577E-05 0.710E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.114E-05 -.118E-03 0.121E-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   -.729E-04 -.583E-04 -.676E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.144E-03 0.139E-03 0.339E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.229E-04 0.136E-03 0.125E-03
   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 0.519E-04 -.672E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.555E+02   -.154E+02 -.573E+02 -.120E+02   0.403E-03 0.172E-03 0.400E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.116E-03 0.278E-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   0.266E-03 0.264E-03 0.103E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   0.369E-03 -.490E-03 0.340E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.140E-03 0.310E-03 0.111E-03
 -----------------------------------------------------------------------------------------------
   0.214E+00 -.141E+01 0.306E+00   0.000E+00 0.227E-12 -.341E-12   -.217E+00 0.141E+01 -.309E+00   0.340E-02 0.248E-02 0.324E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001879     -0.002122     -0.011633
      9.43321     11.41925      9.27415         0.002019     -0.004584     -0.009762
     11.17089     10.08594     11.20853         0.000236     -0.002706     -0.006904
     10.78527      8.42036      8.15802        -0.003439     -0.004576      0.000713
      8.01872      8.65475     10.88428        -0.000939     -0.004945     -0.003207
      9.86849      6.77369     10.15149        -0.004309      0.002269      0.001439
      8.07026      8.11469      8.19945         0.000325     -0.001460      0.003572
     10.86514     11.27777      7.96453         0.000561      0.003846      0.003328
      8.00020     11.50185     10.58801         0.002342      0.003162     -0.000620
      8.16183     11.64147      7.87079         0.002957     -0.002473      0.004742
      9.95015     13.20856      9.68152        -0.006523     -0.000799     -0.004448
     12.55294      9.92499      9.84746        -0.000860     -0.000113      0.005485
      9.73974     10.27033     12.51300         0.006767      0.002594      0.005998
     12.06613     11.59334     11.95741        -0.017960     -0.031625     -0.014766
     11.92096      8.63025     12.18368         0.001510      0.002184      0.003054
     11.54747      8.22380      7.30798         0.001039     -0.001632     -0.000847
      7.14898      8.59676     11.64736        -0.001279     -0.006866      0.002742
     10.13536      5.70649     10.51851        -0.000300     -0.003565     -0.005967
      7.27000      7.83882      7.40687        -0.006620      0.002273     -0.004563
     11.65402     11.33235      7.11781         0.001803      0.003855      0.000074
      7.09587     11.68680     11.28807         0.000735      0.002305      0.003351
      7.39607     11.81042      7.01634         0.001361      0.004965      0.000506
     10.24505     14.30657      9.91004        -0.002511      0.003275     -0.002757
     13.48117      9.83841      9.15970         0.003134     -0.002433      0.002877
      9.00598     10.38922     13.40169        -0.001375      0.003932      0.005368
     12.63335     12.48416     12.43570         0.017615      0.032744      0.016012
     12.38988      7.76207     12.79289         0.005590      0.002495      0.006215
 -----------------------------------------------------------------------------------
    total drift:                                0.000199     -0.000209      0.000006


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



  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 =-0.2390920E-05[-0.327E-04, 0.280E-04]  d Energy =-0.1956971E-05-0.434E-06
 d Force =-0.4700418E+00[-0.470E+00,-0.470E+00]  d Ewald  =-0.4700418E+00 0.239E-08


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


    POTLOK:  cpu time    1.2352: real time    1.2382


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


 Finite differences progress:
  Degree of freedom:  14/ 15
  Displacement:        2/  2
  Total:              28/ 30
    WAVPRE:  cpu time    0.3392: real time    0.3417
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.2749: real time    0.2756
     LOOP+:  cpu time   53.7714: real time   53.9227


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


    POTLOK:  cpu time    0.7681: real time    0.7715
    SETDIJ:  cpu time    0.4686: real time    0.4698
     EDDAV:  cpu time    3.9047: real time    3.9142
       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    0.0202
    --------------------------------------------
      LOOP:  cpu time    6.0133: real time    6.0295

 eigenvalue-minimisations  :   216
 total energy-change (2. order) :-0.4097554E-05  (-0.2772210E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706191 magnetization 

 Broyden mixing:
  rms(total) = 0.12777E-02    rms(broyden)= 0.12767E-02
  rms(prec ) = 0.13081E-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   =    -33038.22306704
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39245838
  PAW double counting   =     16386.88986219   -16390.29485942
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37478790
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549025 eV

  energy without entropy =     -215.53549025  energy(sigma->0) =     -215.53549025


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7707: real time    0.7762
    SETDIJ:  cpu time    0.4680: real time    0.4691
    EDDIAG:  cpu time    0.7394: real time    0.7412
  RMM-DIIS:  cpu time    3.5370: real time    3.5457
    ORTHCH:  cpu time    0.0192: real time    0.0193
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8525: real time    0.8546
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4075: real time    6.4266

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.2559489E-05  (-0.4692127E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5706974 magnetization 

 Broyden mixing:
  rms(total) = 0.76257E-03    rms(broyden)= 0.76225E-03
  rms(prec ) = 0.78992E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4385
  1.4385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.19461917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39150573
  PAW double counting   =     16386.48836728   -16389.89377720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40187299
  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     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7771: real time    0.7824
    SETDIJ:  cpu time    0.4682: real time    0.4694
    EDDIAG:  cpu time    0.7403: real time    0.7421
  RMM-DIIS:  cpu time    3.3196: real time    3.3277
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.8517: real time    0.8538
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.1971: real time    6.2156

 eigenvalue-minimisations  :   181
 total energy-change (2. order) : 0.2140514E-06  (-0.2991563E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5705765 magnetization 

 Broyden mixing:
  rms(total) = 0.38440E-03    rms(broyden)= 0.38388E-03
  rms(prec ) = 0.41523E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3226
  0.7215  1.9238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.17961101
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39075537
  PAW double counting   =     16386.18169704   -16389.58629448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41694306
  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     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7836: real time    0.7886
    SETDIJ:  cpu time    0.4669: real time    0.4680
    EDDIAG:  cpu time    0.7388: real time    0.7407
  RMM-DIIS:  cpu time    3.0258: real time    3.0332
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.8519: real time    0.8540
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.9074: real time    5.9249

 eigenvalue-minimisations  :   164
 total energy-change (2. order) : 0.1534172E-06  (-0.7708535E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707269 magnetization 

 Broyden mixing:
  rms(total) = 0.20580E-03    rms(broyden)= 0.20491E-03
  rms(prec ) = 0.22568E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2275
  2.2083  0.9496  0.5248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.16435781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39052354
  PAW double counting   =     16386.01350069   -16389.41852479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43153761
  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     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7789: real time    0.7831
    SETDIJ:  cpu time    0.4676: real time    0.4688
    EDDIAG:  cpu time    0.7383: real time    0.7402
  RMM-DIIS:  cpu time    2.3988: real time    2.4047
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.4029: real time    4.4160

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.2450543E-07  (-0.1057608E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5707269 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.67651802
  -Hartree energ DENC   =    -33038.16439242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39052197
  PAW double counting   =     16385.95215600   -16389.35691744
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43176407
  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 :  -6.0220     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     -11.5784      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      -1.1896      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   0.283   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    0.8511: real time    0.8532
    FORLOC:  cpu time    0.1475: real time    0.1479
    FORNL :  cpu time    3.5741: real time    3.5829
    STRESS:  cpu time   11.2117: real time   11.2391
    FORCOR:  cpu time    0.9030: real time    0.9052
    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    7864.36793  7905.87806  6710.41932    47.88689   -19.37024   404.86097
  Hartree 11250.48146 11643.31475 10144.36179    73.13483   -57.58427   725.40965
  E(xc)    -741.38137  -743.56445  -741.59150    -0.17284     0.22531    -2.04103
  Local  -21224.25223-21723.84856-18970.35974  -126.18966    83.67905 -1191.15834
  n-local  -353.30171  -347.00021  -352.76614     0.53395    -0.60411     6.07125
  augment   305.53800   311.35484   306.13214     0.45477    -0.61113     5.34894
  Kinetic  2880.91120  2936.26082  2886.18777     4.35119    -5.73924    51.54806
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.79801    -0.76606    -0.77766    -0.00087    -0.00464     0.03950
  in kB      -0.14850    -0.14255    -0.14471    -0.00016    -0.00086     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   -.133E-03 -.383E-03 -.122E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.209E+01 0.102E+01   -.231E-03 -.497E-04 -.266E-03
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.166E+01 -.555E-01 -.178E+01   -.955E-03 -.970E-03 -.926E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.109E-03 -.535E-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   -.145E-03 -.381E-04 0.964E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   0.159E-04 -.157E-03 0.264E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.111E-03 -.731E-04 -.109E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.416E-04 -.104E-03 -.210E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.219E-03 -.769E-04 0.281E-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 0.160E-04 -.140E-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 0.306E-04 -.227E-03
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.560E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.156E-03 -.319E-03 -.261E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.261E-03 -.300E-03 -.163E-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   -.728E-03 -.815E-03 -.473E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   -.264E-03 -.235E-03 -.266E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.219E-04 0.197E-04 0.453E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   0.349E-04 0.343E-05 -.441E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   -.214E-04 0.857E-04 -.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   0.816E-04 0.292E-04 0.799E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.804E-04 -.163E-03 -.837E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.904E-04 -.154E-03 -.821E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.430E-05 -.372E-04 0.117E-04
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   -.406E-03 -.550E-04 -.437E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.144E-03 -.337E-03 -.330E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.355E-03 -.332E-03 -.165E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.319E-03 0.146E-02 0.942E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   -.206E-03 -.369E-03 -.191E-03
 -----------------------------------------------------------------------------------------------
   0.187E+00 -.144E+01 0.305E+00   0.398E-12 -.227E-12 -.227E-12   -.183E+00 0.144E+01 -.301E+00   -.426E-02 -.337E-02 -.344E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001807     -0.001926     -0.011471
      9.43321     11.41925      9.27415         0.002060     -0.005082     -0.009683
     11.17089     10.08594     11.20853         0.002453      0.000319     -0.005750
     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        -0.004332      0.001969      0.001442
      8.07026      8.11469      8.19945         0.000224     -0.001578      0.003420
     10.86514     11.27777      7.96453         0.000651      0.003957      0.003050
      8.00020     11.50185     10.58801         0.002063      0.003296     -0.000553
      8.16183     11.64147      7.87079         0.002899     -0.002328      0.004663
      9.95015     13.20856      9.68152        -0.006394     -0.000322     -0.004360
     12.55294      9.92499      9.84746        -0.000380     -0.000380      0.004730
      9.73974     10.27033     12.51300         0.006299      0.002626      0.006335
     12.06613     11.59334     11.95741         0.008809      0.012440      0.009469
     11.92096      8.63025     12.18368         0.001498      0.001197      0.003263
     11.54747      8.22380      7.30798         0.000941     -0.001627     -0.000755
      7.14898      8.59676     11.64736        -0.001165     -0.006872      0.002643
     10.13536      5.70649     10.51851        -0.000330     -0.003440     -0.006016
      7.27000      7.83882      7.40687        -0.006525      0.002306     -0.004458
     11.65402     11.33235      7.11781         0.001694      0.003820      0.000213
      7.09587     11.68680     11.28807         0.000890      0.002246      0.003245
      7.39607     11.81042      7.01634         0.001443      0.004871      0.000601
     10.24505     14.30657      9.91004        -0.002540      0.003002     -0.002766
     13.48117      9.83841      9.15970         0.002749     -0.002331      0.003269
      9.00598     10.38922     13.40169        -0.001050      0.003911      0.005070
     12.63335     12.48466     12.43620        -0.011081     -0.013350     -0.008977
     12.38988      7.76207     12.79289         0.005488      0.003007      0.006020
 -----------------------------------------------------------------------------------
    total drift:                                0.000379      0.000358      0.000260


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



  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 = 0.6607156E-05[-0.112E-04, 0.244E-04]  d Energy = 0.6354938E-05 0.252E-06
 d Force = 0.4104653E+00[ 0.410E+00, 0.411E+00]  d Ewald  = 0.4104653E+00 0.714E-08


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


    POTLOK:  cpu time    1.2416: real time    1.2447


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


 Finite differences progress:
  Degree of freedom:  15/ 15
  Displacement:        1/  2
  Total:              29/ 30
    WAVPRE:  cpu time    0.3372: real time    0.3398
    FEWALD:  cpu time    0.0010: real time    0.0010
    ORTHCH:  cpu time    0.2753: real time    0.2760
     LOOP+:  cpu time   48.3143: real time   48.4517


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


    POTLOK:  cpu time    0.7716: real time    0.7819
    SETDIJ:  cpu time    0.4676: real time    0.4688
     EDDAV:  cpu time    3.7599: real time    3.7690
       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    0.0205
    --------------------------------------------
      LOOP:  cpu time    5.8683: real time    5.8910

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.4508547E-05  (-0.5434364E-03)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709192 magnetization 

 Broyden mixing:
  rms(total) = 0.12269E-02    rms(broyden)= 0.12253E-02
  rms(prec ) = 0.12567E-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   =    -33038.47212251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39240662
  PAW double counting   =     16385.92106563   -16389.32569835
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.47684696
  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


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.7783: real time    0.7815
    SETDIJ:  cpu time    0.4676: real time    0.4687
    EDDIAG:  cpu time    0.7406: real time    0.7424
  RMM-DIIS:  cpu time    3.5619: real time    3.5706
    ORTHCH:  cpu time    0.0203: real time    0.0203
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8507: real time    0.8528
    MIXING:  cpu time    0.0205: real time    0.0205
    --------------------------------------------
      LOOP:  cpu time    6.4399: real time    6.4569

 eigenvalue-minimisations  :   190
 total energy-change (2. order) :-0.4506226E-05  (-0.6334753E-05)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708824 magnetization 

 Broyden mixing:
  rms(total) = 0.75159E-03    rms(broyden)= 0.75125E-03
  rms(prec ) = 0.77674E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4170
  1.4170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.48914809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39298852
  PAW double counting   =     16386.18302898   -16389.58751728
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.46055221
  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     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.7798: real time    0.7848
    SETDIJ:  cpu time    0.4677: real time    0.4688
    EDDIAG:  cpu time    0.7400: real time    0.7418
  RMM-DIIS:  cpu time    3.2108: real time    3.2186
    ORTHCH:  cpu time    0.0193: real time    0.0193
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.8505: real time    0.8526
    MIXING:  cpu time    0.0211: real time    0.0211
    --------------------------------------------
      LOOP:  cpu time    6.0893: real time    6.1072

 eigenvalue-minimisations  :   178
 total energy-change (2. order) : 0.7959898E-08  (-0.2797665E-06)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5709459 magnetization 

 Broyden mixing:
  rms(total) = 0.32885E-03    rms(broyden)= 0.32826E-03
  rms(prec ) = 0.34679E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4315
  0.8745  1.9886

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.50183750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39358668
  PAW double counting   =     16386.39779497   -16389.80279819
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.44794602
  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     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.7725: real time    0.7781
    SETDIJ:  cpu time    0.4675: real time    0.4686
    EDDIAG:  cpu time    0.7407: real time    0.7425
  RMM-DIIS:  cpu time    2.9806: real time    2.9879
    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    0.0219: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    5.8527: real time    5.8707

 eigenvalue-minimisations  :   157
 total energy-change (2. order) :-0.2112283E-06  (-0.6513393E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708258 magnetization 

 Broyden mixing:
  rms(total) = 0.19660E-03    rms(broyden)= 0.19566E-03
  rms(prec ) = 0.21595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2402
  2.2096  0.9589  0.5522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.51430405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39376395
  PAW double counting   =     16386.53070372   -16389.93535827
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43600563
  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     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.7744: real time    0.7777
    SETDIJ:  cpu time    0.4672: real time    0.4684
    EDDIAG:  cpu time    0.7404: real time    0.7423
  RMM-DIIS:  cpu time    2.3920: real time    2.3978
    ORTHCH:  cpu time    0.0194: real time    0.0194
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    4.3936: real time    4.4058

 eigenvalue-minimisations  :   123
 total energy-change (2. order) : 0.3698005E-07  (-0.1265882E-07)
 number of electron     162.0000001 magnetization 
 augmentation part       23.5708258 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.02732211
  -Hartree energ DENC   =    -33038.51272307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39376306
  PAW double counting   =     16386.56112802   -16389.96606538
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.43730286
  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 -85.2752       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 -62.1570      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 :  -6.0214     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     -48.4709      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      -7.4810      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      -6.1164      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      -1.1889      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   2.163  -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    0.8524: real time    0.8545
    FORLOC:  cpu time    0.1450: real time    0.1453
    FORNL :  cpu time    3.5741: real time    3.5828
    STRESS:  cpu time   11.2141: real time   11.2414
    FORCOR:  cpu time    0.9043: real time    0.9065
    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    7864.65828  7906.30535  6710.05248    48.09463   -19.55947   404.74568
  Hartree 11250.75272 11643.61437 10144.15289    73.21337   -57.74116   725.30432
  E(xc)    -741.38462  -743.56741  -741.59559    -0.17250     0.22489    -2.04131
  Local  -21224.80504-21724.54047-18969.80224  -126.44832    84.02744 -1190.93597
  n-local  -353.30771  -347.01013  -352.76731     0.52957    -0.60416     6.07177
  augment   305.53749   311.35385   306.13262     0.45408    -0.61097     5.34905
  Kinetic  2880.92450  2936.27048  2886.21860     4.34913    -5.72415    51.55727
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.78568    -0.73525    -0.76985     0.01996     0.01243     0.05081
  in kB      -0.14620    -0.13682    -0.14326     0.00371     0.00231     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   -.352E-04 0.183E-03 0.118E-04
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.779E+00 -.208E+01 0.102E+01   0.290E-04 0.455E-04 0.519E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.564E-01 -.177E+01   0.680E-03 0.606E-03 0.746E-03
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   -.112E-03 0.182E-04 0.946E-04
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   0.110E-03 0.132E-04 -.919E-04
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.229E-04 0.145E-03 -.260E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.108E-03 0.843E-04 0.108E-03
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   -.308E-04 0.639E-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   0.115E-03 0.505E-04 -.775E-05
   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 -.316E-04 0.793E-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   0.130E-03 -.113E-04 0.153E-03
   -.250E+03 0.695E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.215E-03 0.195E-03 0.101E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.683E-04 0.205E-03 0.255E-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   0.605E-03 0.833E-03 0.200E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.275E-03 0.140E-04 0.322E-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-06 -.254E-04 -.424E-04
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.215E-04 -.853E-05 0.328E-04
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.246E-04 -.481E-04 0.396E-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   -.313E-04 0.461E-05 -.331E-04
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.533E-04 0.103E-03 0.220E-04
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   0.427E-04 0.104E-03 0.810E-04
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   0.102E-05 0.590E-05 -.426E-05
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.241E-03 0.464E-04 0.292E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.138E-03 0.209E-03 0.210E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   0.215E-03 0.230E-03 0.195E-03
   -.360E+03 -.424E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.466E+02 -.249E+02   -.163E-03 -.721E-03 -.161E-02
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.453E+02 -.318E+02   0.195E-03 0.196E-03 0.218E-03
 -----------------------------------------------------------------------------------------------
   0.204E+00 -.141E+01 0.277E+00   0.284E-12 -.284E-12 -.341E-12   -.207E+00 0.140E+01 -.279E+00   0.290E-02 0.251E-02 0.150E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001764     -0.002079     -0.011597
      9.43321     11.41925      9.27415         0.002091     -0.004633     -0.009666
     11.17089     10.08594     11.20853         0.000971     -0.002442     -0.005574
     10.78527      8.42036      8.15802        -0.003468     -0.004626      0.000689
      8.01872      8.65475     10.88428        -0.000961     -0.004993     -0.003236
      9.86849      6.77369     10.15149        -0.004311      0.002297      0.001438
      8.07026      8.11469      8.19945         0.000283     -0.001451      0.003576
     10.86514     11.27777      7.96453         0.000566      0.003900      0.003292
      8.00020     11.50185     10.58801         0.002314      0.003216     -0.000633
      8.16183     11.64147      7.87079         0.002950     -0.002490      0.004739
      9.95015     13.20856      9.68152        -0.006484     -0.000675     -0.004411
     12.55294      9.92499      9.84746        -0.000827      0.000041      0.005308
      9.73974     10.27033     12.51300         0.006340      0.002665      0.006105
     12.06613     11.59334     11.95741        -0.009724     -0.016888     -0.009533
     11.92096      8.63025     12.18368         0.001591      0.001491      0.003154
     11.54747      8.22380      7.30798         0.001026     -0.001620     -0.000810
      7.14898      8.59676     11.64736        -0.001262     -0.006866      0.002735
     10.13536      5.70649     10.51851        -0.000310     -0.003576     -0.005970
      7.27000      7.83882      7.40687        -0.006608      0.002262     -0.004556
     11.65402     11.33235      7.11781         0.001771      0.003836      0.000114
      7.09587     11.68680     11.28807         0.000758      0.002282      0.003336
      7.39607     11.81042      7.01634         0.001365      0.004961      0.000520
     10.24505     14.30657      9.91004        -0.002522      0.003167     -0.002757
     13.48117      9.83841      9.15970         0.003056     -0.002455      0.002965
      9.00598     10.38922     13.40169        -0.001215      0.003904      0.005238
     12.63335     12.48466     12.43520         0.008869      0.017959      0.009436
     12.38988      7.76207     12.79289         0.005505      0.002812      0.006100
 -----------------------------------------------------------------------------------
    total drift:                                0.000279     -0.000056     -0.000094


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



  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 =-0.2295643E-06[-0.944E-05, 0.898E-05]  d Energy = 0.1884728E-06-0.418E-06
 d Force =-0.3508040E+00[-0.351E+00,-0.351E+00]  d Ewald  =-0.3508041E+00 0.463E-07


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


    POTLOK:  cpu time    1.2403: real time    1.2433


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


 Finite differences progress:
  Degree of freedom:  15/ 15
  Displacement:        2/  2
  Total:              30/ 30
 
 SECOND DERIVATIVES (NOT SYMMETRIZED)
 ------------------------------------
               3X          3Y          3Z         13X         13Y         13Z         14X         14Y         14Z         25X         25Y         25Z         26X         26Y         26Z 
  3X   -31.806318   -0.058319   -0.460397    6.361177   -0.028858   -0.939942    6.799829    2.335003    1.747743    1.388628   -0.509442   -3.538007    0.187361    2.805430    1.274918
  3Y    -0.209837  -32.488881    0.190386    0.075813    6.894979    0.120514    1.989962    7.654807    1.705898   -0.420686   -2.223541    0.380047    2.956781    3.197021    2.499391
  3Z    -0.601525    0.037787  -32.159528    0.917537   -0.045233    6.285806    1.655387    1.807601    6.342853   -4.092581    0.584949    1.867718    1.371653    2.567561   -0.242131
 13X     6.239139    0.108224    0.625329  -52.549955    6.674434   49.274998    1.692012    1.781540   -0.748482   41.874763   -6.115592  -45.617011   -0.754196   -0.919146   -0.036285
 13Y    -0.052882    6.478298   -0.171317    7.370244  -10.263451   -8.621071    1.255758   -0.517317   -0.290975   -6.714514    5.074131    8.080139   -0.264341    0.044987   -0.050069
 13Z    -0.947429    0.064329    6.167134   49.332477   -7.901627  -66.685541   -0.879965   -0.596265   -0.775283  -45.228651    7.328476   58.831103    0.588125    0.516287    0.317884
 14X     6.562049    1.997305    1.636352    1.737734    1.141684   -0.919373  -32.260246  -38.701698  -19.945751   -0.699370   -0.210210    0.587845   25.607647   35.144513   18.838858
 14Y     2.269728    7.780112    1.963184    1.769825   -0.639328   -0.559119  -38.703582  -68.893812  -32.697054   -0.741177    0.170613    0.597659   35.275032   58.881809   29.761296
 14Z     1.642620    1.647736    6.199248   -0.747329   -0.335962   -0.723215  -19.954984  -32.751552  -25.050519    0.024123    0.051797    0.249541   18.789438   29.550315   19.095815
 25X     1.577295   -0.595176   -4.325783   41.815923   -6.070076  -44.881979   -0.762654   -0.805160    0.105121  -42.658830    6.460358   48.098138    0.333647    0.427932    0.077715
 25Y    -0.441730   -2.223414    0.520675   -6.030893    5.117324    7.297963   -0.298871    0.023179    0.019537    6.535958   -3.447697   -7.811028    0.038655   -0.021324   -0.000678
 25Z    -3.836973    0.544888    2.159091  -45.189954    7.394622   58.474660    0.741419    0.670051    0.249865   47.889533   -7.711307  -60.219454   -0.385754   -0.448667   -0.200075
 26X     0.237806    3.064305    1.491429   -0.672790   -0.266122    0.453272   25.508272   34.925907   18.584362    0.351205    0.041869   -0.256810  -25.357940  -37.337611  -20.009354
 26Y     2.981001    3.304484    2.526318   -0.892406    0.097707    0.432899   34.900539   58.596785   29.368696    0.462228   -0.049697   -0.403236  -37.292233  -60.705807  -31.472753
 26Z     1.482189    2.761120   -0.176201   -0.041103   -0.038666    0.229709   18.532508   29.327754   19.002752    0.164847    0.006821   -0.167633  -19.950085  -31.308701  -18.412250
 
 
 Eigenvectors and eigenvalues of the dynamical matrix
 ----------------------------------------------------
 
 
   1 f  =   60.797607 THz   382.002634 2PiTHz 2027.989832 cm-1   251.438784 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.001342   -0.004537   -0.004314  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.376498    0.061282    0.436955  
     12.066127 11.593341 11.957413     0.254526    0.399178    0.208322  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691     0.299584   -0.047836   -0.359721  
     12.633353 12.484660 12.435698    -0.204730   -0.321824   -0.170515  
     12.389884  7.762074 12.792887            0           0           0  
 
   2 f  =   59.922797 THz   376.506038 2PiTHz 1998.809295 cm-1   247.820857 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534     0.006301    0.004207    0.002277  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.329178    0.056620    0.390434  
     12.066127 11.593341 11.957413    -0.278638   -0.446027   -0.239691  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691     0.267833   -0.044032   -0.323137  
     12.633353 12.484660 12.435698     0.230144    0.364347    0.195186  
     12.389884  7.762074 12.792887            0           0           0  
 
   3 f  =   16.249089 THz   102.096039 2PiTHz  542.011258 cm-1    67.200855 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.165743   -0.094708   -0.209209  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996     0.649208    0.225072    0.396058  
     12.066127 11.593341 11.957413    -0.131521   -0.006535    0.386567  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.141032   -0.097538   -0.261196  
     12.633353 12.484660 12.435698     0.100114    0.110089   -0.065241  
     12.389884  7.762074 12.792887            0           0           0  
 
   4 f  =   15.779615 THz    99.146246 2PiTHz  526.351288 cm-1    65.259266 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534     0.097845   -0.321685    0.040560  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.197330    0.709502   -0.193425  
     12.066127 11.593341 11.957413    -0.285821    0.314755    0.006730  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691     0.016859   -0.260083    0.140577  
     12.633353 12.484660 12.435698     0.175430    0.020728    0.076488  
     12.389884  7.762074 12.792887            0           0           0  
 
   5 f  =   14.243060 THz    89.491787 2PiTHz  475.097338 cm-1    58.904584 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534     0.353426    0.288132    0.066594  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.026942    0.023996    0.043353  
     12.066127 11.593341 11.957413    -0.606207   -0.260147    0.154401  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.035101    0.002556    0.045222  
     12.633353 12.484660 12.435698    -0.122100   -0.443150   -0.332983  
     12.389884  7.762074 12.792887            0           0           0  
 
   6 f  =   13.790568 THz    86.648697 2PiTHz  460.003832 cm-1    57.033227 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534     0.174014   -0.067418   -0.400836  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.389533   -0.216505    0.197703  
     12.066127 11.593341 11.957413    -0.054077    0.091011    0.465742  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.259517    0.159132    0.367791  
     12.633353 12.484660 12.435698     0.200279    0.265236   -0.016744  
     12.389884  7.762074 12.792887            0           0           0  
 
   7 f  =   12.850362 THz    80.741206 2PiTHz  428.641927 cm-1    53.144845 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.031874    0.074797   -0.075094  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.145315    0.435839   -0.000735  
     12.066127 11.593341 11.957413     0.461250   -0.575913    0.175757  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.090746   -0.183141    0.174376  
     12.633353 12.484660 12.435698    -0.308836    0.053764   -0.175806  
     12.389884  7.762074 12.792887            0           0           0  
 
   8 f  =   12.578624 THz    79.033825 2PiTHz  419.577719 cm-1    52.021026 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.178150    0.032269    0.121563  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.050807   -0.110200   -0.515354  
     12.066127 11.593341 11.957413    -0.068914   -0.089866    0.563823  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691     0.469101   -0.010533   -0.206660  
     12.633353 12.484660 12.435698     0.122523    0.205217   -0.146310  
     12.389884  7.762074 12.792887            0           0           0  
 
   9 f  =    7.548650 THz    47.429566 2PiTHz  251.795850 cm-1    31.218718 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534     0.501111   -0.638476    0.462209  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996     0.098202   -0.144252    0.082969  
     12.066127 11.593341 11.957413     0.119426   -0.140721    0.118264  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.046948    0.102409   -0.076516  
     12.633353 12.484660 12.435698    -0.084666    0.094197   -0.087315  
     12.389884  7.762074 12.792887            0           0           0  
 
  10 f  =    6.204528 THz    38.984199 2PiTHz  206.960768 cm-1    25.659874 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.564496    0.040945    0.644602  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.173806    0.016085    0.225557  
     12.066127 11.593341 11.957413    -0.117411    0.007859    0.130610  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.296462    0.101130    0.187200  
     12.633353 12.484660 12.435698     0.091185    0.003049   -0.102087  
     12.389884  7.762074 12.792887            0           0           0  
 
  11 f  =    4.745134 THz    29.814556 2PiTHz  158.280626 cm-1    19.624304 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.431126   -0.596865   -0.343062  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.052441   -0.082187   -0.022610  
     12.066127 11.593341 11.957413    -0.165604   -0.229853   -0.112505  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691     0.178958    0.213980    0.128183  
     12.633353 12.484660 12.435698    -0.086056   -0.345922   -0.126290  
     12.389884  7.762074 12.792887            0           0           0  
 
  12 f  =    3.023471 THz    18.997030 2PiTHz  100.852143 cm-1    12.504077 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.042789   -0.067041   -0.129547  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.245181    0.043392   -0.308217  
     12.066127 11.593341 11.957413     0.010465   -0.044916   -0.043695  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.605570    0.139310   -0.634741  
     12.633353 12.484660 12.435698     0.077469   -0.048401   -0.136012  
     12.389884  7.762074 12.792887            0           0           0  
 
  13 f  =    2.711614 THz    17.037572 2PiTHz   90.449698 cm-1    11.214337 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.052451   -0.126285   -0.016085  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.052381   -0.362718    0.007837  
     12.066127 11.593341 11.957413     0.061625   -0.065633   -0.043487  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.108103   -0.832380    0.022417  
     12.633353 12.484660 12.435698     0.285608   -0.152832   -0.163403  
     12.389884  7.762074 12.792887            0           0           0  
 
  14 f  =    1.664143 THz    10.456122 2PiTHz   55.509850 cm-1     6.882347 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.098236   -0.079680    0.003488  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.088608   -0.154949   -0.049251  
     12.066127 11.593341 11.957413    -0.265812    0.006956    0.213968  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691    -0.144552   -0.263665   -0.081441  
     12.633353 12.484660 12.435698    -0.639118    0.045573    0.570631  
     12.389884  7.762074 12.792887            0           0           0  
 
  15 f  =    1.589772 THz     9.988834 2PiTHz   53.029094 cm-1     6.574772 meV
             X         Y         Z           dx          dy          dz
      9.392879  8.506368  9.514713            0           0           0  
      9.433209 11.419250  9.274150            0           0           0  
     11.170888 10.085943 11.208534    -0.071420   -0.030711   -0.071748  
     10.785265  8.420364  8.158017            0           0           0  
      8.018724  8.654755 10.884279            0           0           0  
      9.868486  6.773689 10.151492            0           0           0  
      8.070258  8.114689  8.199454            0           0           0  
     10.865138 11.277772  7.964531            0           0           0  
      8.000200 11.501853 10.588010            0           0           0  
      8.161827 11.641470  7.870793            0           0           0  
      9.950147 13.208556  9.681520            0           0           0  
     12.552940  9.924988  9.847459            0           0           0  
      9.739744 10.270334 12.512996    -0.003174   -0.064496    0.006671  
     12.066127 11.593341 11.957413    -0.201590    0.218683   -0.258542  
     11.920960  8.630249 12.183681            0           0           0  
     11.547474  8.223799  7.307977            0           0           0  
      7.148982  8.596760 11.647362            0           0           0  
     10.135355  5.706493 10.518515            0           0           0  
      7.270001  7.838820  7.406873            0           0           0  
     11.654022 11.332352  7.117807            0           0           0  
      7.095871 11.686801 11.288068            0           0           0  
      7.396073 11.810420  7.016335            0           0           0  
     10.245047 14.306569  9.910041            0           0           0  
     13.481166  9.838412  9.159704            0           0           0  
      9.005977 10.389221 13.401691     0.007297   -0.106533    0.020159  
     12.633353 12.484660 12.435698    -0.424235    0.532045   -0.595343  
     12.389884  7.762074 12.792887            0           0           0  
 
 Finite differences POTIM=  5.000000000000000E-004
     LOOP+:  cpu time   47.4243: real time   47.5621
    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        0.965   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
 

 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):     1710.451
                            User time (sec):     1610.967
                          System time (sec):       99.484
                         Elapsed time (sec):     1716.806
  
                   Maximum memory used (kb):      557784.
                   Average memory used (kb):           0.
  
                          Minor page faults:       140110
                          Major page faults:            7
                 Voluntary context switches:         1699
