 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 15:30:31) gamma-only       
  
 executed on             LinuxIFC date 2021.02.26  02:18:36
 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
  velocities in cartesian coordinates
 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   4 1.95   5 1.95   3 2.92   2 2.92
   2  0.472  0.557  0.442-  10 1.91  11 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
 


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




 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=  24360
   dimension x,y,z NGX =   160 NGY =  168 NGZ =  168
   dimension x,y,z NGXF=   320 NGYF=  336 NGZF=  336
   support grid    NGXF=   320 NGYF=  336 NGZF=  336
   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-03   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 = -.1E-01   stopping-criterion for IOM
   NSW    =    200    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    200    inner block; outer block 
   IBRION =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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  = 0.2000    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-06  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



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


 conjugate gradient relaxation of ions
 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) 
   0.46967031  0.41495836  0.45306141
   0.47167202  0.55701917  0.44160166
   0.55854519  0.49199556  0.53370376
   0.53927887  0.41077901  0.38849556
   0.40094719  0.42221300  0.51833117
   0.49344375  0.33041248  0.48340069
   0.40351508  0.39585312  0.39044882
   0.54325848  0.55011482  0.37927166
   0.40001008  0.56104900  0.50421707
   0.40808121  0.56789168  0.37479122
   0.49753409  0.64432461  0.46105444
   0.62763742  0.48414264  0.46891730
   0.48695150  0.50098042  0.59583137
   0.60330857  0.56554032  0.56941200
   0.59604587  0.42098207  0.58017563
   0.57736042  0.40116253  0.34800179
   0.35743064  0.41937314  0.55463560
   0.50677154  0.27836013  0.50090710
   0.36351184  0.38236660  0.35271157
   0.58268983  0.55278991  0.33894198
   0.35477110  0.57008445  0.53752283
   0.36979234  0.57610077  0.33409939
   0.51226377  0.69789502  0.47191337
   0.67404818  0.47993066  0.43616804
   0.45029603  0.50677995  0.63817517
   0.63168252  0.60901743  0.59218012
   0.61948216  0.37861487  0.60917217
 
 position of ions in cartesian coordinates  (Angst):
   9.39340622  8.50664641  9.51428959
   9.43344039 11.41889299  9.27363487
  11.17090380 10.08590898 11.20777897
  10.78557744  8.42096976  8.15840670
   8.01894375  8.65536647 10.88495465
   9.86887498  6.77345580 10.15141439
   8.07030163  8.11498901  8.19942527
  10.86516956 11.27735371  7.96470490
   8.00020155 11.50150444 10.58855841
   8.16162420 11.64177954  7.87061552
   9.95068174 13.20865460  9.68214326
  12.55274846  9.92492402  9.84726324
   9.73903009 10.27009860 12.51245877
  12.06617145 11.59357663 11.95765193
  11.92091733  8.63013247 12.18368816
  11.54720835  8.22383181  7.30803755
   7.14861289  8.59714939 11.64734753
  10.13543083  5.70638256 10.51904909
   7.27023676  7.83851538  7.40694293
  11.65379660 11.33219309  7.11778161
   7.09542201 11.68673117 11.28797943
   7.39584671 11.81006577  7.01608720
  10.24527545 14.30684791  9.91018069
  13.48096356  9.83857859  9.15952889
   9.00592067 10.38898888 13.40167847
  12.63365041 12.48485725 12.43578252
  12.38964320  7.76160478 12.79261547
 


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


 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   203303. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      20684. kBytes
   fftplans  :      50190. 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          993 (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    0.0019: real time    0.0019


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


    POTLOK:  cpu time    0.8316: real time    0.8362
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    4.7103: real time    4.7238
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    5.5458: real time    5.5640

 eigenvalue-minimisations  :   252
 total energy-change (2. order) : 0.1789984E+04  (-0.5485771E+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  =     22481.14959692
  -Hartree energ DENC   =    -32807.42711703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06528538
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00029486
  eigenvalues    EBANDS =     -1142.99584612
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      1789.98434666 eV

  energy without entropy =     1789.98464153  energy(sigma->0) =     1789.98449410


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




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


     EDDAV:  cpu time    6.0744: real time    6.0938
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    6.0746: real time    6.0940

 eigenvalue-minimisations  :   348
 total energy-change (2. order) :-0.1229448E+04  (-0.1161913E+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  =     22481.14959692
  -Hartree energ DENC   =    -32807.42711703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06528538
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00015760
  eigenvalues    EBANDS =     -2372.44429293
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       560.53603710 eV

  energy without entropy =      560.53619471  energy(sigma->0) =      560.53611591


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




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


     EDDAV:  cpu time    4.8669: real time    4.8840
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.8670: real time    4.8842

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.6997507E+03  (-0.6929679E+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  =     22481.14959692
  -Hartree energ DENC   =    -32807.42711703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06528538
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3072.19511884
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -139.21463120 eV

  energy without entropy =     -139.21463120  energy(sigma->0) =     -139.21463120


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




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


     EDDAV:  cpu time    4.8685: real time    4.8854
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.8686: real time    4.8856

 eigenvalue-minimisations  :   264
 total energy-change (2. order) :-0.8798774E+02  (-0.8767904E+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  =     22481.14959692
  -Hartree energ DENC   =    -32807.42711703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06528538
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3160.18285541
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -227.20236777 eV

  energy without entropy =     -227.20236777  energy(sigma->0) =     -227.20236777


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




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


     EDDAV:  cpu time    5.2051: real time    5.2232
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4380: real time    0.4391
    MIXING:  cpu time    0.0221: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    5.6654: real time    5.6847

 eigenvalue-minimisations  :   288
 total energy-change (2. order) :-0.2292429E+01  (-0.2267214E+01)
 number of electron     162.0000016 magnetization 
 augmentation part       22.9653668 magnetization 

 Broyden mixing:
  rms(total) = 0.49486E+01    rms(broyden)= 0.49484E+01
  rms(prec ) = 0.50781E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -32807.42711703
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       652.06528538
  PAW double counting   =     10166.63997756   -10150.84564071
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3162.47528437
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -229.49479673 eV

  energy without entropy =     -229.49479673  energy(sigma->0) =     -229.49479673


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




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


    POTLOK:  cpu time    0.7866: real time    0.7924
    SETDIJ:  cpu time    0.0031: real time    0.0031
    EDDIAG:  cpu time    0.7338: real time    0.7361
  RMM-DIIS:  cpu time    4.0667: real time    4.0779
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4381: real time    0.4392
    MIXING:  cpu time    0.0219: real time    0.0220
    --------------------------------------------
      LOOP:  cpu time    6.0690: real time    6.0895

 eigenvalue-minimisations  :   214
 total energy-change (2. order) : 0.5234984E+01  (-0.1475461E+02)
 number of electron     162.0000015 magnetization 
 augmentation part       24.8116972 magnetization 

 Broyden mixing:
  rms(total) = 0.20597E+01    rms(broyden)= 0.20595E+01
  rms(prec ) = 0.22401E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.0131
  1.0131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -32830.43499122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       659.30604804
  PAW double counting   =     12332.39803729   -12333.91006356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -3124.16682580
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -224.25981282 eV

  energy without entropy =     -224.25981282  energy(sigma->0) =     -224.25981282


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




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


    POTLOK:  cpu time    0.7320: real time    0.7372
    SETDIJ:  cpu time    0.0031: real time    0.0031
    EDDIAG:  cpu time    0.7337: real time    0.7359
  RMM-DIIS:  cpu time    3.8698: real time    3.8808
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4389: real time    0.4400
    MIXING:  cpu time    0.0218: real time    0.0219
    --------------------------------------------
      LOOP:  cpu time    5.8182: real time    5.8377

 eigenvalue-minimisations  :   204
 total energy-change (2. order) : 0.7477429E+01  (-0.3492283E+01)
 number of electron     162.0000015 magnetization 
 augmentation part       23.1462133 magnetization 

 Broyden mixing:
  rms(total) = 0.15685E+01    rms(broyden)= 0.15684E+01
  rms(prec ) = 0.16036E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3718
  2.1201  0.6235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -32973.69632268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       660.86502750
  PAW double counting   =     13986.62553093   -13982.79453306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2980.33006896
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -216.78238384 eV

  energy without entropy =     -216.78238384  energy(sigma->0) =     -216.78238384


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




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


    POTLOK:  cpu time    0.7343: real time    0.7394
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.7365: real time    0.7387
  RMM-DIIS:  cpu time    3.8951: real time    3.9057
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4377: real time    0.4387
    MIXING:  cpu time    0.0222: real time    0.0223
    --------------------------------------------
      LOOP:  cpu time    5.8478: real time    5.8670

 eigenvalue-minimisations  :   214
 total energy-change (2. order) : 0.7964027E+00  (-0.6390603E+00)
 number of electron     162.0000015 magnetization 
 augmentation part       23.3128510 magnetization 

 Broyden mixing:
  rms(total) = 0.47384E+00    rms(broyden)= 0.47383E+00
  rms(prec ) = 0.53101E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1884
  2.0086  0.7784  0.7784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33023.70847868
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       662.86237922
  PAW double counting   =     16119.86760671   -16121.30319288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2926.25227793
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.98598112 eV

  energy without entropy =     -215.98598112  energy(sigma->0) =     -215.98598112


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




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


    POTLOK:  cpu time    0.7357: real time    0.7411
    SETDIJ:  cpu time    0.0031: real time    0.0031
    EDDIAG:  cpu time    0.7343: real time    0.7365
  RMM-DIIS:  cpu time    3.8845: real time    3.8948
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4368: real time    0.4382
    MIXING:  cpu time    0.0234: real time    0.0234
    --------------------------------------------
      LOOP:  cpu time    5.8368: real time    5.8562

 eigenvalue-minimisations  :   210
 total energy-change (2. order) : 0.4578749E+00  (-0.1639905E+00)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5617757 magnetization 

 Broyden mixing:
  rms(total) = 0.21146E+00    rms(broyden)= 0.21143E+00
  rms(prec ) = 0.21786E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.1456
  1.6030  1.6030  0.6882  0.6882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33011.75170302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.14512919
  PAW double counting   =     16156.17533681   -16159.21837075
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2936.42648092
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52810625 eV

  energy without entropy =     -215.52810625  energy(sigma->0) =     -215.52810625


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




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


    POTLOK:  cpu time    0.7384: real time    0.7435
    SETDIJ:  cpu time    0.0033: real time    0.0033
    EDDIAG:  cpu time    0.7339: real time    0.7357
  RMM-DIIS:  cpu time    4.2715: real time    4.2835
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4374: real time    0.4384
    MIXING:  cpu time    0.0235: real time    0.0235
    --------------------------------------------
      LOOP:  cpu time    6.2268: real time    6.2469

 eigenvalue-minimisations  :   230
 total energy-change (2. order) :-0.2363056E-01  (-0.4522411E-01)
 number of electron     162.0000015 magnetization 
 augmentation part       23.6140132 magnetization 

 Broyden mixing:
  rms(total) = 0.15688E+00    rms(broyden)= 0.15687E+00
  rms(prec ) = 0.16888E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3445
  2.3368  2.3368  0.7394  0.7394  0.5705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33009.74813473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.08855716
  PAW double counting   =     16155.81867777   -16159.08986131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2938.16895813
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.55173681 eV

  energy without entropy =     -215.55173681  energy(sigma->0) =     -215.55173681


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




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


    POTLOK:  cpu time    0.7437: real time    0.7468
    SETDIJ:  cpu time    0.0037: real time    0.0037
    EDDIAG:  cpu time    0.7412: real time    0.7434
  RMM-DIIS:  cpu time    4.0170: real time    4.0283
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4389: real time    0.4400
    MIXING:  cpu time    0.0238: real time    0.0239
    --------------------------------------------
      LOOP:  cpu time    5.9871: real time    6.0049

 eigenvalue-minimisations  :   205
 total energy-change (2. order) : 0.2363805E-01  (-0.4313849E-02)
 number of electron     162.0000015 magnetization 
 augmentation part       23.6001442 magnetization 

 Broyden mixing:
  rms(total) = 0.59931E-01    rms(broyden)= 0.59930E-01
  rms(prec ) = 0.68433E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2814
  2.3733  1.6115  1.6115  0.7601  0.7601  0.5720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33016.52452452
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.00715857
  PAW double counting   =     16296.99114577   -16300.33756473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2931.21229630
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52809877 eV

  energy without entropy =     -215.52809877  energy(sigma->0) =     -215.52809877


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




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


    POTLOK:  cpu time    0.7415: real time    0.7468
    SETDIJ:  cpu time    0.0034: real time    0.0034
    EDDIAG:  cpu time    0.7413: real time    0.7435
  RMM-DIIS:  cpu time    4.1831: real time    4.1949
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4376: real time    0.4386
    MIXING:  cpu time    0.0253: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    6.1510: real time    6.1714

 eigenvalue-minimisations  :   220
 total energy-change (2. order) : 0.5699423E-02  (-0.5371673E-02)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5754562 magnetization 

 Broyden mixing:
  rms(total) = 0.22890E-01    rms(broyden)= 0.22881E-01
  rms(prec ) = 0.25375E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3239
  2.3064  2.3064  1.4943  0.9897  0.7972  0.7972  0.5760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33025.62973675
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.21860647
  PAW double counting   =     16403.56648186   -16406.94914205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2922.27659131
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52239934 eV

  energy without entropy =     -215.52239934  energy(sigma->0) =     -215.52239934


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




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


    POTLOK:  cpu time    0.7440: real time    0.7501
    SETDIJ:  cpu time    0.0038: real time    0.0038
    EDDIAG:  cpu time    0.7413: real time    0.7435
  RMM-DIIS:  cpu time    4.1781: real time    4.1898
    ORTHCH:  cpu time    0.0185: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4384: real time    0.4394
    MIXING:  cpu time    0.0251: real time    0.0252
    --------------------------------------------
      LOOP:  cpu time    6.1494: real time    6.1706

 eigenvalue-minimisations  :   215
 total energy-change (2. order) :-0.3408715E-02  (-0.7340441E-03)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5595838 magnetization 

 Broyden mixing:
  rms(total) = 0.20460E-01    rms(broyden)= 0.20459E-01
  rms(prec ) = 0.23231E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3090
  2.4671  2.4671  1.3365  1.3365  0.5820  0.7476  0.7476  0.7879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33030.27893979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.31141700
  PAW double counting   =     16388.68974983   -16392.01454199
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2917.78147554
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52580806 eV

  energy without entropy =     -215.52580806  energy(sigma->0) =     -215.52580806


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




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


    POTLOK:  cpu time    0.7468: real time    0.7517
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.7411: real time    0.7434
  RMM-DIIS:  cpu time    3.9056: real time    3.9166
    ORTHCH:  cpu time    0.0187: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4388: real time    0.4399
    MIXING:  cpu time    0.0259: real time    0.0260
    --------------------------------------------
      LOOP:  cpu time    5.8807: real time    5.9000

 eigenvalue-minimisations  :   207
 total energy-change (2. order) :-0.1096397E-02  (-0.3255447E-03)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5694998 magnetization 

 Broyden mixing:
  rms(total) = 0.84583E-02    rms(broyden)= 0.84569E-02
  rms(prec ) = 0.10283E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2624
  2.4279  2.4279  1.4236  1.4236  0.8111  0.8111  0.5773  0.7295  0.7295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33031.28638118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.34168267
  PAW double counting   =     16384.51249633   -16387.90044732
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2916.74223740
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52690445 eV

  energy without entropy =     -215.52690445  energy(sigma->0) =     -215.52690445


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




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


    POTLOK:  cpu time    0.7489: real time    0.7544
    SETDIJ:  cpu time    0.0034: real time    0.0034
    EDDIAG:  cpu time    0.7424: real time    0.7446
  RMM-DIIS:  cpu time    2.9144: real time    2.9227
    ORTHCH:  cpu time    0.0186: real time    0.0186
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4385: real time    0.4396
    MIXING:  cpu time    0.0263: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    4.8926: real time    4.9098

 eigenvalue-minimisations  :   150
 total energy-change (2. order) :-0.1486540E-02  (-0.9138433E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5747788 magnetization 

 Broyden mixing:
  rms(total) = 0.69343E-02    rms(broyden)= 0.69341E-02
  rms(prec ) = 0.92085E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3326
  2.6375  2.3756  2.2472  1.3221  1.0546  1.0546  0.7354  0.7354  0.5734  0.5897

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33032.27573078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.34923014
  PAW double counting   =     16385.74577629   -16389.15105525
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2915.74459383
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.52839099 eV

  energy without entropy =     -215.52839099  energy(sigma->0) =     -215.52839099


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




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


    POTLOK:  cpu time    0.7532: real time    0.7587
    SETDIJ:  cpu time    0.0030: real time    0.0030
    EDDIAG:  cpu time    0.7360: real time    0.7382
  RMM-DIIS:  cpu time    3.4275: real time    3.4369
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4409: real time    0.4423
    MIXING:  cpu time    0.0263: real time    0.0264
    --------------------------------------------
      LOOP:  cpu time    5.4057: real time    5.4244

 eigenvalue-minimisations  :   180
 total energy-change (2. order) :-0.2844185E-02  (-0.8218781E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5714625 magnetization 

 Broyden mixing:
  rms(total) = 0.23021E-02    rms(broyden)= 0.23009E-02
  rms(prec ) = 0.35137E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3684
  3.2248  2.4763  1.9011  1.9011  0.9762  0.9762  0.9664  0.7404  0.7404  0.5845
  0.5648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33035.31620169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37253522
  PAW double counting   =     16386.27151560   -16389.65872124
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2912.74834550
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53123518 eV

  energy without entropy =     -215.53123518  energy(sigma->0) =     -215.53123518


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




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


    POTLOK:  cpu time    0.7557: real time    0.7616
    SETDIJ:  cpu time    0.0033: real time    0.0033
    EDDIAG:  cpu time    0.7364: real time    0.7382
  RMM-DIIS:  cpu time    2.4312: real time    2.4383
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4408: real time    0.4418
    MIXING:  cpu time    0.0271: real time    0.0271
    --------------------------------------------
      LOOP:  cpu time    4.4132: real time    4.4292

 eigenvalue-minimisations  :   123
 total energy-change (2. order) :-0.1394839E-02  (-0.1184444E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5710880 magnetization 

 Broyden mixing:
  rms(total) = 0.15341E-02    rms(broyden)= 0.15341E-02
  rms(prec ) = 0.23543E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4773
  4.2777  2.3992  2.3992  1.6231  1.5034  0.9939  0.9939  0.9092  0.7377  0.7377
  0.5884  0.5643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33036.50942467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38065633
  PAW double counting   =     16384.57488590   -16387.96404888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2911.56268113
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53263002 eV

  energy without entropy =     -215.53263002  energy(sigma->0) =     -215.53263002


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




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


    POTLOK:  cpu time    0.7605: real time    0.7659
    SETDIJ:  cpu time    0.0031: real time    0.0031
    EDDIAG:  cpu time    0.7378: real time    0.7400
  RMM-DIIS:  cpu time    2.3745: real time    2.3807
    ORTHCH:  cpu time    0.0188: real time    0.0188
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4401: real time    0.4415
    MIXING:  cpu time    0.0278: real time    0.0279
    --------------------------------------------
      LOOP:  cpu time    4.3626: real time    4.3781

 eigenvalue-minimisations  :   120
 total energy-change (2. order) :-0.1194863E-02  (-0.1644798E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5703733 magnetization 

 Broyden mixing:
  rms(total) = 0.10115E-02    rms(broyden)= 0.10115E-02
  rms(prec ) = 0.14226E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5489
  5.0893  2.5533  2.2854  1.7723  1.7723  1.0258  1.0258  0.9912  0.9912  0.7370
  0.7370  0.5891  0.5655

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33037.90122394
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39116285
  PAW double counting   =     16384.87462811   -16388.26683655
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2910.17953779
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53382488 eV

  energy without entropy =     -215.53382488  energy(sigma->0) =     -215.53382488


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




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


    POTLOK:  cpu time    0.7625: real time    0.7652
    SETDIJ:  cpu time    0.0037: real time    0.0037
    EDDIAG:  cpu time    0.7368: real time    0.7390
  RMM-DIIS:  cpu time    2.2811: real time    2.2875
    ORTHCH:  cpu time    0.0188: real time    0.0189
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4401: real time    0.4416
    MIXING:  cpu time    0.0288: real time    0.0288
    --------------------------------------------
      LOOP:  cpu time    4.2721: real time    4.2849

 eigenvalue-minimisations  :   113
 total energy-change (2. order) :-0.5751769E-03  (-0.5686970E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5708967 magnetization 

 Broyden mixing:
  rms(total) = 0.95551E-03    rms(broyden)= 0.95542E-03
  rms(prec ) = 0.11708E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6344
  5.8341  2.6971  2.4075  2.4075  1.4834  1.2847  1.2847  0.9786  0.9786  0.8962
  0.7375  0.7375  0.5891  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33038.35340318
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38910033
  PAW double counting   =     16384.25029025   -16387.64222377
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.72614612
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53440006 eV

  energy without entropy =     -215.53440006  energy(sigma->0) =     -215.53440006


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




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


    POTLOK:  cpu time    0.7617: real time    0.7670
    SETDIJ:  cpu time    0.0030: real time    0.0030
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    2.1449: real time    2.1509
    ORTHCH:  cpu time    0.0186: real time    0.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4411: real time    0.4422
    MIXING:  cpu time    0.0304: real time    0.0305
    --------------------------------------------
      LOOP:  cpu time    4.1357: real time    4.1500

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.4940738E-03  (-0.2452625E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5708538 magnetization 

 Broyden mixing:
  rms(total) = 0.50501E-03    rms(broyden)= 0.50501E-03
  rms(prec ) = 0.64095E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6826
  6.5702  3.0947  2.2828  2.2828  1.6487  1.6487  1.0059  1.0059  1.0605  1.0605
  0.9494  0.7372  0.7372  0.5890  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33038.59028665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38807616
  PAW double counting   =     16384.28807550   -16387.68122005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48752152
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53489413 eV

  energy without entropy =     -215.53489413  energy(sigma->0) =     -215.53489413


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




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


    POTLOK:  cpu time    0.7613: real time    0.7671
    SETDIJ:  cpu time    0.0041: real time    0.0041
    EDDIAG:  cpu time    0.7349: real time    0.7367
  RMM-DIIS:  cpu time    2.1285: real time    2.1345
    ORTHCH:  cpu time    0.0192: real time    0.0193
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4414: real time    0.4425
    MIXING:  cpu time    0.0319: real time    0.0320
    --------------------------------------------
      LOOP:  cpu time    4.1215: real time    4.1363

 eigenvalue-minimisations  :    98
 total energy-change (2. order) :-0.1873072E-03  (-0.1236091E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5708768 magnetization 

 Broyden mixing:
  rms(total) = 0.30680E-03    rms(broyden)= 0.30672E-03
  rms(prec ) = 0.40188E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7732
  7.0729  3.4508  2.5029  2.5029  2.3183  1.4231  1.4231  1.0132  1.0132  1.1620
  0.9351  0.9244  0.7372  0.7372  0.5890  0.5654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33038.65028316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38861846
  PAW double counting   =     16384.36992995   -16387.76439448
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.42693465
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53508144 eV

  energy without entropy =     -215.53508144  energy(sigma->0) =     -215.53508144


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




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


    POTLOK:  cpu time    0.7641: real time    0.7665
    SETDIJ:  cpu time    0.0036: real time    0.0036
    EDDIAG:  cpu time    0.7344: real time    0.7362
  RMM-DIIS:  cpu time    2.0580: real time    2.0630
    ORTHCH:  cpu time    0.0192: real time    0.0193
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4390: real time    0.4412
    MIXING:  cpu time    0.0336: real time    0.0337
    --------------------------------------------
      LOOP:  cpu time    4.0521: real time    4.0635

 eigenvalue-minimisations  :    79
 total energy-change (2. order) :-0.2091939E-03  (-0.1007959E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5708392 magnetization 

 Broyden mixing:
  rms(total) = 0.18206E-03    rms(broyden)= 0.18205E-03
  rms(prec ) = 0.21921E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8040
  7.4757  4.3797  2.5213  2.3329  2.3329  1.4133  1.4133  1.0067  1.0067  1.1760
  1.1760  0.7372  0.7372  0.5654  0.5890  0.9501  0.8542

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33038.72037787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38813771
  PAW double counting   =     16384.49184146   -16387.88468668
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.35818768
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53529063 eV

  energy without entropy =     -215.53529063  energy(sigma->0) =     -215.53529063


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




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


    POTLOK:  cpu time    0.7625: real time    0.7655
    SETDIJ:  cpu time    0.0032: real time    0.0032
    EDDIAG:  cpu time    0.7352: real time    0.7370
  RMM-DIIS:  cpu time    1.8169: real time    1.8214
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    3.3371: real time    3.3463

 eigenvalue-minimisations  :    46
 total energy-change (2. order) :-0.4204428E-04  (-0.7263015E-07)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5708392 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22481.14959692
  -Hartree energ DENC   =    -33038.72990993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38775893
  PAW double counting   =     16384.52439437   -16387.91737043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.34818805
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53533268 eV

  energy without entropy =     -215.53533268  energy(sigma->0) =     -215.53533268


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




 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 -85.2771       2 -85.2699       3 -85.2747       4 -62.1573       5 -62.1590
       6 -62.2168       7 -62.2174       8 -62.1536       9 -62.1539      10 -62.2098
      11 -62.2151      12 -62.1557      13 -62.1592      14 -62.2102      15 -62.2185
      16 -82.9689      17 -82.9732      18 -82.9362      19 -82.9358      20 -82.9633
      21 -82.9693      22 -82.9290      23 -82.9340      24 -82.9711      25 -82.9695
      26 -82.9306      27 -82.9359
 
 
 
 E-fermi :  -5.9034     XC(G=0):  -0.6286     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4873      2.00000
      2     -48.4720      2.00000
      3     -48.4695      2.00000
      4     -48.3126      2.00000
      5     -48.3093      2.00000
      6     -48.2534      2.00000
      7     -48.1882      2.00000
      8     -48.0589      2.00000
      9     -48.0490      2.00000
     10     -28.8825      2.00000
     11     -28.8769      2.00000
     12     -28.7723      2.00000
     13     -28.7694      2.00000
     14     -28.7648      2.00000
     15     -28.7607      2.00000
     16     -28.7442      2.00000
     17     -28.7393      2.00000
     18     -28.7370      2.00000
     19     -28.7305      2.00000
     20     -28.7273      2.00000
     21     -28.7269      2.00000
     22     -15.3665      2.00000
     23     -14.8561      2.00000
     24     -14.8537      2.00000
     25     -14.3883      2.00000
     26     -14.2673      2.00000
     27     -14.2642      2.00000
     28     -14.2598      2.00000
     29     -14.2076      2.00000
     30     -14.2059      2.00000
     31     -14.1845      2.00000
     32     -13.8721      2.00000
     33     -13.8689      2.00000
     34     -12.4625      2.00000
     35     -12.4461      2.00000
     36     -12.2820      2.00000
     37     -12.2800      2.00000
     38     -12.1519      2.00000
     39     -12.1489      2.00000
     40     -12.1468      2.00000
     41     -11.9667      2.00000
     42     -11.9392      2.00000
     43     -11.9334      2.00000
     44     -11.8215      2.00000
     45     -11.8192      2.00000
     46     -11.7682      2.00000
     47     -11.7663      2.00000
     48     -11.7584      2.00000
     49     -11.7445      2.00000
     50     -11.7090      2.00000
     51     -11.6768      2.00000
     52     -11.6755      2.00000
     53     -11.6500      2.00000
     54     -11.5891      2.00000
     55     -11.5786      2.00000
     56     -11.3572      2.00000
     57     -11.3541      2.00000
     58     -11.3356      2.00000
     59     -11.3182      2.00000
     60     -11.2417      2.00000
     61     -11.0918      2.00000
     62     -11.0716      2.00000
     63     -11.0375      2.00000
     64     -11.0363      2.00000
     65     -10.9299      2.00000
     66     -10.9248      2.00000
     67     -10.6719      2.00000
     68      -9.9759      2.00000
     69      -9.9662      2.00000
     70      -8.2200      2.00000
     71      -8.0961      2.00000
     72      -7.9797      2.00000
     73      -7.9688      2.00000
     74      -7.4789      2.00000
     75      -7.2154      2.00000
     76      -7.2053      2.00000
     77      -7.0197      2.00000
     78      -7.0175      2.00000
     79      -6.1565      2.00000
     80      -6.1451      2.00000
     81      -6.1170      2.00000
     82      -3.3984      0.00000
     83      -2.8164      0.00000
     84      -2.8100      0.00000
     85      -2.5893      0.00000
     86      -2.2434      0.00000
     87      -2.1999      0.00000
     88      -2.1916      0.00000
     89      -2.0016      0.00000
     90      -1.9386      0.00000
     91      -1.9103      0.00000
     92      -1.8117      0.00000
     93      -1.7895      0.00000
     94      -1.4939      0.00000
     95      -1.4009      0.00000
     96      -1.3547      0.00000
     97      -0.5065      0.00000
     98      -0.3062      0.00000
     99      -0.0572      0.00000
    100       0.1202      0.00000
    101       0.3746      0.00000
    102       0.3895      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.548   0.011   0.018  12.897  -0.008  -0.013  -0.006  -0.006
  0.011 -34.616   0.034  -0.008  12.945  -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  12.945  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.271   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.279
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.471   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.479
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.010  -0.004  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.012   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.022   0.035   0.026  -0.013  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.032  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.511
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.486   0.445  -0.276  -0.334  -0.246  -0.489  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.509   0.392  -0.270  -0.274  -0.200  -0.508  -0.400
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.157   1.041   0.581   0.957   1.215  -1.929  -1.224  -0.822  -1.259  -1.534
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.041   2.617   0.992   0.147   1.883  -1.223  -2.527  -1.263  -0.167  -2.477
 -0.025   0.022   0.008  -0.241   0.237   0.211   0.581   0.992   2.161  -0.655   1.817  -0.820  -1.260  -2.122   0.964  -2.255
  0.014   0.035   0.035   0.307   0.486   0.509   0.957   0.147  -0.655   8.268  -1.267  -1.270  -0.175   0.970 -10.160   1.850
 -0.047   0.026   0.032  -0.491   0.445   0.392   1.215   1.883   1.817  -1.267   4.651  -1.530  -2.472  -2.255   1.841  -5.220
  0.009  -0.013  -0.032   0.270  -0.276  -0.270  -1.929  -1.223  -0.820  -1.270  -1.530   3.154   1.355   0.997   1.488   1.758
  0.015  -0.036  -0.014   0.383  -0.334  -0.274  -1.224  -2.527  -1.260  -0.175  -2.472   1.355   3.853   1.456   0.173   2.910
  0.022  -0.020  -0.007   0.254  -0.246  -0.200  -0.822  -1.263  -2.122   0.970  -2.255   0.997   1.456   3.495  -1.218   2.578
 -0.012  -0.032  -0.031  -0.295  -0.489  -0.508  -1.259  -0.167   0.964 -10.160   1.841   1.488   0.173  -1.218  13.026  -2.312
  0.042  -0.024  -0.029   0.511  -0.437  -0.400  -1.534  -2.477  -2.255   1.850  -5.220   1.758   2.910   2.578  -2.312   7.042
  0.005   0.002   0.002  -0.163  -0.053  -0.065   0.448   0.320  -0.390   0.431  -0.598  -0.306  -0.204   0.282  -0.380   0.444
  0.001   0.000   0.001   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.046


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.107  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   2.519
    7        0.965   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   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   2.519
   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   5.146
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.145  80.458  18.323 130.926
 
    CHARGE:  cpu time    0.4403: real time    0.4414
    FORLOC:  cpu time    0.1452: real time    0.1456
    FORNL :  cpu time    0.7889: real time    0.7909
    STRESS:  cpu time    2.8178: real time    2.8248
    FORCOR:  cpu time    0.9384: real time    0.9406
    FORHAR:  cpu time    0.3180: real time    0.3188
    MIXING:  cpu time    0.0350: real time    0.0350
    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    7864.82441  7905.85034  6710.46365    48.21386   -19.46485   404.84967
  Hartree 11250.96348 11643.29484 10144.48437    73.21677   -57.68349   725.19786
  E(xc)    -741.37910  -743.56098  -741.58942    -0.17157     0.22516    -2.04008
  Local  -21225.17413-21723.77712-18970.51007  -126.56054    83.87321 -1190.91148
  n-local  -353.32820  -347.05297  -352.79135     0.52322    -0.60636     6.06898
  augment   305.53576   311.36224   306.12958     0.45529    -0.61000     5.34815
  Kinetic  2880.90574  2936.23377  2886.17994     4.33213    -5.72831    51.53176
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.81335    -0.81119    -0.79461     0.00916     0.00536     0.04485
  in kB      -0.15135    -0.15095    -0.14786     0.00170     0.00100     0.00835
  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
 -----------------------------------------------------------------------------------------------
   0.245E+03 0.595E+03 0.198E+03   -.245E+03 -.597E+03 -.199E+03   0.860E+00 0.216E+01 0.717E+00   0.607E-03 0.186E-03 0.320E-03
   0.228E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.770E+00 -.207E+01 0.105E+01   0.683E-03 0.858E-04 0.812E-03
   -.467E+03 -.398E+02 -.486E+03   0.469E+03 0.398E+02 0.488E+03   -.168E+01 -.526E-01 -.175E+01   0.598E-04 0.244E-03 -.330E-03
   -.704E+02 0.161E+03 0.180E+03   0.588E+02 -.158E+03 -.167E+03   0.116E+02 -.306E+01 -.130E+02   -.956E-04 0.542E-04 0.267E-03
   0.192E+03 0.140E+03 -.815E+02   -.178E+03 -.139E+03 0.698E+02   -.133E+02 -.971E+00 0.116E+02   0.273E-03 0.264E-04 -.179E-03
   0.100E+02 0.261E+03 -.120E+02   -.138E+02 -.246E+03 0.685E+01   0.371E+01 -.152E+02 0.515E+01   0.582E-04 0.748E-04 0.281E-04
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.403E+01 -.112E+02   0.272E-04 -.281E-04 0.180E-05
   -.787E+02 -.132E+03 0.200E+03   0.667E+02 0.131E+03 -.187E+03   0.120E+02 0.914E+00 -.130E+02   -.253E-04 -.418E-05 0.233E-03
   0.191E+03 -.153E+03 -.518E+02   -.177E+03 0.150E+03 0.412E+02   -.139E+02 0.289E+01 0.106E+02   0.318E-03 0.198E-04 -.156E-03
   0.149E+03 -.130E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.250E+01 -.121E+02   0.248E-04 -.342E-04 0.567E-04
   0.357E+01 -.261E+03 0.255E+02   -.772E+01 0.245E+03 -.288E+02   0.414E+01 0.156E+02 0.320E+01   0.115E-03 0.554E-04 0.897E-04
   -.250E+03 0.699E+01 0.557E+01   0.236E+03 -.565E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   -.567E-04 0.307E-04 0.118E-03
   0.160E+02 -.268E+02 -.251E+03   -.482E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.146E-03 0.230E-04 -.258E-04
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.295E-04 0.863E-04 -.173E-04
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.173E+03   0.667E+01 -.123E+02 0.867E+01   0.124E-05 0.729E-04 -.103E-03
   -.343E+03 0.284E+03 0.523E+03   0.383E+03 -.294E+03 -.567E+03   -.400E+02 0.104E+02 0.447E+02   -.387E-03 0.126E-03 0.642E-03
   0.542E+03 0.210E+03 -.361E+03   -.588E+03 -.213E+03 0.401E+03   0.458E+02 0.308E+01 -.401E+02   0.535E-03 0.405E-04 -.447E-03
   -.717E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.139E+02 0.557E+02 -.192E+02   -.137E-03 0.671E-03 -.232E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.269E+03 -.456E+03   0.418E+02 0.144E+02 0.414E+02   0.549E-03 0.207E-03 0.540E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.291E+01 0.445E+02   -.503E-03 -.527E-04 0.782E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.476E+02 -.977E+01 -.368E+02   0.696E-03 -.842E-04 -.516E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.871E+01 0.446E+02   0.392E-03 -.141E-03 0.486E-03
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.119E+02   -.169E-03 -.671E-03 -.124E-03
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.429E+02 -.269E+03   -.488E+02 0.452E+01 0.361E+02   -.149E-03 0.306E-04 0.408E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.468E+02   0.425E-03 0.182E-04 -.169E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.433E-03 -.667E-03 -.415E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.317E+02   -.313E-03 0.682E-03 -.575E-03
 -----------------------------------------------------------------------------------------------
   0.173E+00 -.150E+01 0.659E-01   -.455E-12 -.568E-13 0.000E+00   -.175E+00 0.150E+01 -.675E-01   0.267E-02 0.105E-02 0.150E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39341      8.50665      9.51429        -0.011572     -0.006202      0.011786
      9.43344     11.41889      9.27363        -0.005708      0.009571      0.013171
     11.17090     10.08591     11.20778        -0.000573      0.001251      0.018115
     10.78558      8.42097      8.15841        -0.008971     -0.009349     -0.003260
      8.01894      8.65537     10.88495         0.001411     -0.010074     -0.016674
      9.86887      6.77346     10.15141        -0.007510      0.008689     -0.000849
      8.07030      8.11499      8.19943         0.007135     -0.002580      0.007438
     10.86517     11.27735      7.96470        -0.003283      0.006697     -0.001294
      8.00020     11.50150     10.58856         0.003274      0.004965     -0.013132
      8.16162     11.64178      7.87062         0.008422     -0.006422      0.007899
      9.95068     13.20865      9.68214        -0.010420     -0.008643     -0.012332
     12.55275      9.92492      9.84726        -0.000584      0.001544      0.005579
      9.73903     10.27010     12.51246         0.016072      0.003167      0.003592
     12.06617     11.59358     11.95765        -0.001873     -0.005660     -0.005609
     11.92092      8.63013     12.18369         0.000506      0.001911     -0.001001
     11.54721      8.22383      7.30804         0.008853     -0.001325     -0.005571
      7.14861      8.59715     11.64735         0.002792     -0.006475      0.003387
     10.13543      5.70638     10.51905        -0.000390     -0.001107     -0.007563
      7.27024      7.83852      7.40694        -0.010943      0.002663     -0.008221
     11.65380     11.33219      7.11778         0.006739      0.002575     -0.002533
      7.09542     11.68673     11.28798         0.005437      0.001606      0.003128
      7.39585     11.81007      7.01609        -0.000876      0.006731     -0.000998
     10.24528     14.30685      9.91018        -0.002274     -0.000172     -0.001013
     13.48096      9.83858      9.15953         0.007762     -0.003158     -0.000554
      9.00592     10.38899     13.40168        -0.002286      0.004129      0.003892
     12.63365     12.48486     12.43578        -0.004550     -0.002920     -0.001124
     12.38964      7.76160     12.79262         0.003412      0.008587      0.003743
 -----------------------------------------------------------------------------------
    total drift:                                0.000687     -0.000638     -0.000024


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53533268 eV

  energy  without entropy=     -215.53533268  energy(sigma->0) =     -215.53533268
 


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


    POTLOK:  cpu time    0.7645: real time    0.7679


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




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


    WAVPRE:  cpu time    0.3282: real time    0.3416
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.3312: real time    0.3320
     LOOP+:  cpu time  126.8991: real time  127.3319


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


    POTLOK:  cpu time    0.7572: real time    0.7880
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    4.7053: real time    4.7167
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4352: real time    0.4363
    MIXING:  cpu time    0.0207: real time    0.0207
    --------------------------------------------
      LOOP:  cpu time    5.9217: real time    5.9651

 eigenvalue-minimisations  :   252
 total energy-change (2. order) :-0.8335951E-04  (-0.6387882E-03)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5696682 magnetization 

 Broyden mixing:
  rms(total) = 0.23131E-02    rms(broyden)= 0.23124E-02
  rms(prec ) = 0.24017E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51362173
  -Hartree energ DENC   =    -33038.27413475
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38233308
  PAW double counting   =     16384.45841690   -16387.85152415
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.16247231
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53537399 eV

  energy without entropy =     -215.53537399  energy(sigma->0) =     -215.53537399


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




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


    POTLOK:  cpu time    0.7655: real time    0.7707
    SETDIJ:  cpu time    0.0033: real time    0.0033
    EDDIAG:  cpu time    0.7338: real time    0.7356
  RMM-DIIS:  cpu time    2.7395: real time    2.7461
    ORTHCH:  cpu time    0.0191: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.2612: real time    4.2749

 eigenvalue-minimisations  :   141
 total energy-change (2. order) :-0.4315431E-04  (-0.4734208E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5696682 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.51362173
  -Hartree energ DENC   =    -33038.15813667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37906147
  PAW double counting   =     16383.72897015   -16387.12629621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.27102314
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53541715 eV

  energy without entropy =     -215.53541715  energy(sigma->0) =     -215.53541715


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




 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 -85.2801       2 -85.2728       3 -85.2759       4 -62.1569       5 -62.1588
       6 -62.2173       7 -62.2164       8 -62.1540       9 -62.1541      10 -62.2099
      11 -62.2153      12 -62.1552      13 -62.1585      14 -62.2110      15 -62.2195
      16 -82.9684      17 -82.9695      18 -82.9340      19 -82.9320      20 -82.9636
      21 -82.9666      22 -82.9264      23 -82.9306      24 -82.9703      25 -82.9664
      26 -82.9295      27 -82.9362
 
 
 
 E-fermi :  -5.9602     XC(G=0):  -0.6155     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4898      2.00000
      2     -48.4744      2.00000
      3     -48.4718      2.00000
      4     -48.3150      2.00000
      5     -48.3119      2.00000
      6     -48.2559      2.00000
      7     -48.1905      2.00000
      8     -48.0611      2.00000
      9     -48.0517      2.00000
     10     -28.8785      2.00000
     11     -28.8733      2.00000
     12     -28.7681      2.00000
     13     -28.7658      2.00000
     14     -28.7604      2.00000
     15     -28.7577      2.00000
     16     -28.7425      2.00000
     17     -28.7343      2.00000
     18     -28.7313      2.00000
     19     -28.7286      2.00000
     20     -28.7242      2.00000
     21     -28.7216      2.00000
     22     -15.3678      2.00000
     23     -14.8577      2.00000
     24     -14.8551      2.00000
     25     -14.3892      2.00000
     26     -14.2681      2.00000
     27     -14.2643      2.00000
     28     -14.2607      2.00000
     29     -14.2086      2.00000
     30     -14.2068      2.00000
     31     -14.1853      2.00000
     32     -13.8723      2.00000
     33     -13.8692      2.00000
     34     -12.4619      2.00000
     35     -12.4444      2.00000
     36     -12.2817      2.00000
     37     -12.2800      2.00000
     38     -12.1503      2.00000
     39     -12.1477      2.00000
     40     -12.1448      2.00000
     41     -11.9666      2.00000
     42     -11.9382      2.00000
     43     -11.9327      2.00000
     44     -11.8198      2.00000
     45     -11.8180      2.00000
     46     -11.7681      2.00000
     47     -11.7651      2.00000
     48     -11.7585      2.00000
     49     -11.7434      2.00000
     50     -11.7093      2.00000
     51     -11.6762      2.00000
     52     -11.6747      2.00000
     53     -11.6483      2.00000
     54     -11.5872      2.00000
     55     -11.5771      2.00000
     56     -11.3545      2.00000
     57     -11.3524      2.00000
     58     -11.3335      2.00000
     59     -11.3160      2.00000
     60     -11.2398      2.00000
     61     -11.0894      2.00000
     62     -11.0699      2.00000
     63     -11.0353      2.00000
     64     -11.0340      2.00000
     65     -10.9279      2.00000
     66     -10.9231      2.00000
     67     -10.6707      2.00000
     68      -9.9758      2.00000
     69      -9.9661      2.00000
     70      -8.2213      2.00000
     71      -8.0976      2.00000
     72      -7.9813      2.00000
     73      -7.9706      2.00000
     74      -7.4811      2.00000
     75      -7.2174      2.00000
     76      -7.2076      2.00000
     77      -7.0221      2.00000
     78      -7.0191      2.00000
     79      -6.1572      2.00000
     80      -6.1462      2.00000
     81      -6.1179      2.00000
     82      -3.4006      0.00000
     83      -2.8184      0.00000
     84      -2.8131      0.00000
     85      -2.5903      0.00000
     86      -2.2459      0.00000
     87      -2.2087      0.00000
     88      -2.2074      0.00000
     89      -2.0750      0.00000
     90      -1.9576      0.00000
     91      -1.9526      0.00000
     92      -1.8662      0.00000
     93      -1.8585      0.00000
     94      -1.7127      0.00000
     95      -1.6622      0.00000
     96      -1.6500      0.00000
     97      -1.4573      0.00000
     98      -1.2176      0.00000
     99      -1.1532      0.00000
    100      -0.4870      0.00000
    101      -0.5488      0.00000
    102      -0.0827      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.618   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.614  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.001  -0.001  -0.003  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.010  -0.004  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.010  -0.016  -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   0.016   0.039   0.023   0.035   0.026  -0.014  -0.035  -0.021  -0.031  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.016   0.008   0.035   0.032  -0.031  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.511
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.487   0.444  -0.276  -0.335  -0.247  -0.489  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.508   0.393  -0.270  -0.274  -0.200  -0.507  -0.401
 -0.010   0.016   0.035  -0.288   0.283   0.240   2.157   1.042   0.582   0.957   1.216  -1.930  -1.225  -0.823  -1.260  -1.535
 -0.016   0.039   0.016  -0.402   0.305   0.280   1.042   2.618   0.993   0.146   1.884  -1.223  -2.528  -1.264  -0.167  -2.478
 -0.025   0.023   0.008  -0.241   0.237   0.211   0.582   0.993   2.162  -0.654   1.818  -0.821  -1.261  -2.124   0.963  -2.256
  0.014   0.035   0.035   0.307   0.487   0.508   0.957   0.146  -0.654   8.270  -1.268  -1.270  -0.175   0.969 -10.162   1.851
 -0.047   0.026   0.032  -0.491   0.444   0.393   1.216   1.884   1.818  -1.268   4.651  -1.531  -2.473  -2.256   1.842  -5.222
  0.009  -0.014  -0.031   0.270  -0.276  -0.270  -1.930  -1.223  -0.821  -1.270  -1.531   3.156   1.356   0.998   1.488   1.758
  0.015  -0.035  -0.014   0.383  -0.335  -0.274  -1.225  -2.528  -1.261  -0.175  -2.473   1.356   3.855   1.457   0.172   2.911
  0.022  -0.021  -0.007   0.254  -0.247  -0.200  -0.823  -1.264  -2.124   0.969  -2.256   0.998   1.457   3.497  -1.218   2.579
 -0.013  -0.031  -0.031  -0.295  -0.489  -0.507  -1.260  -0.167   0.963 -10.162   1.842   1.488   0.172  -1.218  13.029  -2.313
  0.042  -0.024  -0.029   0.511  -0.437  -0.401  -1.535  -2.478  -2.256   1.851  -5.222   1.758   2.911   2.579  -2.313   7.044
  0.007  -0.001   0.005  -0.163  -0.052  -0.066   0.449   0.321  -0.390   0.430  -0.597  -0.307  -0.205   0.282  -0.379   0.443
  0.000   0.002  -0.001   0.019   0.006   0.008  -0.058  -0.062   0.022   0.072   0.022  -0.005   0.010   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  12.981
    2        0.395   6.476   6.108  12.979
    3        0.395   6.477   6.108  12.980
    4        0.972   1.552   0.000   2.524
    5        0.972   1.552   0.000   2.524
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.524
    9        0.972   1.553   0.000   2.524
   10        0.964   1.554   0.000   2.519
   11        0.964   1.554   0.000   2.518
   12        0.972   1.552   0.000   2.524
   13        0.972   1.552   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   3.533   0.000   5.145
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.141
   19        1.612   3.530   0.000   5.141
   20        1.612   3.534   0.000   5.145
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.141
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   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         32.145  80.452  18.324 130.920
 
    CHARGE:  cpu time    0.4329: real time    0.4340
    FORLOC:  cpu time    0.1459: real time    0.1463
    FORNL :  cpu time    0.7902: real time    0.7921
    STRESS:  cpu time    2.9087: real time    2.9158
    FORCOR:  cpu time    0.9393: real time    0.9416
    FORHAR:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0204: real time    0.0205
    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    7864.49344  7905.86087  6710.14810    48.13943   -19.48845   404.84126
  Hartree 11250.63023 11643.13618 10144.16963    73.21224   -57.66382   725.20325
  E(xc)    -741.36966  -743.55187  -741.58006    -0.17191     0.22515    -2.04048
  Local  -21224.59156-21723.65073-18969.96160  -126.49162    83.86556 -1190.88892
  n-local  -353.25803  -346.98971  -352.72145     0.52641    -0.60222     6.06257
  augment   305.53923   311.36083   306.13301     0.45471    -0.60992     5.34647
  Kinetic  2880.78838  2936.13117  2886.06401     4.33886    -5.73184    51.53965
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.92928    -0.86456    -0.90966     0.00813    -0.00553     0.06380
  in kB      -0.17292    -0.16088    -0.16927     0.00151    -0.00103     0.01187
  external pressure =       -0.17 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 -.597E+03 -.199E+03   0.877E+00 0.217E+01 0.695E+00   0.178E-01 0.161E-02 -.173E-01
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.209E+01 0.103E+01   0.151E-01 -.207E-01 -.238E-01
   -.467E+03 -.397E+02 -.486E+03   0.469E+03 0.398E+02 0.487E+03   -.167E+01 -.548E-01 -.178E+01   0.165E-01 -.801E-02 -.211E-01
   -.703E+02 0.161E+03 0.180E+03   0.587E+02 -.158E+03 -.167E+03   0.116E+02 -.306E+01 -.130E+02   0.115E-02 0.232E-02 -.685E-03
   0.192E+03 0.140E+03 -.816E+02   -.179E+03 -.139E+03 0.699E+02   -.133E+02 -.971E+00 0.116E+02   -.302E-02 0.137E-02 0.225E-02
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.693E+01   0.371E+01 -.152E+02 0.514E+01   0.388E-02 -.313E-02 -.627E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.177E-03 -.431E-03 -.536E-02
   -.787E+02 -.132E+03 0.200E+03   0.667E+02 0.131E+03 -.187E+03   0.120E+02 0.913E+00 -.130E+02   -.229E-03 -.344E-02 -.105E-02
   0.192E+03 -.153E+03 -.519E+02   -.178E+03 0.150E+03 0.413E+02   -.139E+02 0.288E+01 0.106E+02   -.387E-02 -.174E-02 0.630E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.250E+01 -.121E+02   0.318E-05 -.172E-02 -.484E-02
   0.353E+01 -.261E+03 0.256E+02   -.768E+01 0.245E+03 -.288E+02   0.414E+01 0.156E+02 0.320E+01   0.439E-02 0.420E-02 -.108E-02
   -.250E+03 0.698E+01 0.563E+01   0.236E+03 -.565E+01 0.482E+01   0.143E+02 -.133E+01 -.105E+02   -.307E-02 -.261E-03 -.157E-02
   0.161E+02 -.268E+02 -.251E+03   -.491E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.198E-02 -.123E-02 -.255E-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   0.154E-02 -.503E-03 -.320E-02
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.279E-04 -.869E-03 -.470E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.400E+02 0.104E+02 0.447E+02   -.130E-01 0.428E-02 0.116E-01
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.400E+02   0.262E-02 0.378E-02 -.810E-02
   -.717E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.139E+02 0.556E+02 -.192E+02   0.208E-03 0.740E-02 0.177E-02
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.417E+02 0.144E+02 0.414E+02   0.181E-01 0.237E-02 0.132E-01
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.290E+01 0.445E+02   -.105E-01 -.401E-02 0.737E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.976E+01 -.368E+02   -.166E-02 -.162E-02 -.676E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.399E+02 -.872E+01 0.446E+02   0.985E-02 -.709E-02 0.793E-02
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.119E+02   0.136E-02 -.715E-02 -.238E-02
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.429E+02 -.268E+03   -.488E+02 0.452E+01 0.361E+02   -.146E-01 0.270E-02 0.492E-02
   0.260E+03 -.759E+02 -.630E+03   -.299E+03 0.822E+02 0.676E+03   0.385E+02 -.622E+01 -.467E+02   0.626E-02 -.406E-02 -.701E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.280E-02 -.776E-03 -.221E-02
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.238E-02 -.613E-02 -.544E-02
 -----------------------------------------------------------------------------------------------
   0.158E+00 -.145E+01 0.257E+00   -.227E-12 -.682E-12 0.625E-12   -.200E+00 0.148E+01 -.207E+00   0.472E-01 -.429E-01 -.678E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39318      8.50653      9.51452         0.001106      0.000536     -0.004835
      9.43333     11.41908      9.27389         0.001278     -0.006457     -0.005264
     11.17089     10.08593     11.20813         0.001937     -0.000765     -0.003744
     10.78540      8.42079      8.15834         0.008546     -0.011152     -0.017746
      8.01897      8.65517     10.88463        -0.019619     -0.009017      0.007728
      9.86873      6.77362     10.15140        -0.001718     -0.012806      0.007740
      8.07044      8.11494      8.19957        -0.025147     -0.011700     -0.022163
     10.86511     11.27748      7.96468         0.008871      0.006596     -0.009922
      8.00026     11.50160     10.58831        -0.011969      0.007660      0.004580
      8.16179     11.64166      7.87077        -0.013626     -0.000029     -0.014330
      9.95048     13.20849      9.68191        -0.001990      0.020683     -0.002513
     12.55274      9.92495      9.84737         0.016142     -0.000609     -0.006030
      9.73934     10.27016     12.51253        -0.003736      0.005755      0.024590
     12.06614     11.59347     11.95754         0.002953      0.002726      0.001314
     11.92093      8.63017     12.18367         0.001198      0.001454      0.002457
     11.54738      8.22381      7.30793        -0.009272      0.002223      0.013393
      7.14867      8.59702     11.64741         0.016477     -0.005092     -0.009725
     10.13542      5.70636     10.51890        -0.004122      0.011704     -0.010835
      7.27003      7.83857      7.40678         0.017673      0.011187      0.020589
     11.65393     11.33224      7.11773        -0.005591      0.002563      0.010105
      7.09553     11.68676     11.28804         0.013836     -0.000368     -0.004042
      7.39583     11.81020      7.01607         0.016030      0.001871      0.018976
     10.24523     14.30684      9.91016        -0.007927     -0.018191     -0.005097
     13.48111      9.83852      9.15952        -0.010211     -0.001026      0.013153
      9.00588     10.38907     13.40175         0.011030      0.002140     -0.011525
     12.63356     12.48480     12.43576        -0.005970     -0.005032     -0.001771
     12.38971      7.76177     12.79269         0.003821      0.005147      0.004916
 -----------------------------------------------------------------------------------
    total drift:                                0.005800     -0.004548     -0.018157


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53541715 eV

  energy  without entropy=     -215.53541715  energy(sigma->0) =     -215.53541715
 
 d Force = 0.2161231E-04[-0.286E-04, 0.719E-04]  d Energy = 0.8446955E-04-0.629E-04
 d Force = 0.6359752E+00[ 0.636E+00, 0.636E+00]  d Ewald  = 0.6359752E+00-0.335E-08


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


    POTLOK:  cpu time    0.7662: real time    0.7695


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


 Steepest descent step on ions:
 trial-energy change:   -0.000084  1 .order   -0.000022   -0.000072    0.000029
  (g-gl).g = 0.719E-04      g.g   = 0.719E-04  gl.gl    = 0.000E+00
 g(Force)  = 0.719E-04   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.71510  (harmonic =   0.71510) maximal distance =0.00024997
 next E    =  -215.535358   (d E  =  -0.00003)


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


    WAVPRE:  cpu time    0.3384: real time    0.3410
    FEWALD:  cpu time    0.0006: real time    0.0006
    ORTHCH:  cpu time    0.3310: real time    0.3321
     LOOP+:  cpu time   17.1854: real time   17.2682


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


    POTLOK:  cpu time    0.7626: real time    0.7698
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    4.5291: real time    4.5417
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4393: real time    0.4409
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    5.7553: real time    5.7766

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.4385705E-04  (-0.5267571E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5698436 magnetization 

 Broyden mixing:
  rms(total) = 0.95415E-03    rms(broyden)= 0.95403E-03
  rms(prec ) = 0.96942E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.69476595
  -Hartree energ DENC   =    -33038.24871066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37849442
  PAW double counting   =     16383.36157577   -16386.75850070
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36142815
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53541785 eV

  energy without entropy =     -215.53541785  energy(sigma->0) =     -215.53541785


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




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


    POTLOK:  cpu time    0.7639: real time    0.7690
    SETDIJ:  cpu time    0.0035: real time    0.0035
    EDDIAG:  cpu time    0.7420: real time    0.7442
  RMM-DIIS:  cpu time    2.4392: real time    2.4451
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    3.9677: real time    3.9809

 eigenvalue-minimisations  :   121
 total energy-change (2. order) :-0.6637885E-05  (-0.2764981E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5698436 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.69476595
  -Hartree energ DENC   =    -33038.23786786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37834477
  PAW double counting   =     16383.03078571   -16386.42823441
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.37160416
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53542449 eV

  energy without entropy =     -215.53542449  energy(sigma->0) =     -215.53542449


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




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2796       2 -85.2721       3 -85.2758       4 -62.1591       5 -62.1591
       6 -62.2177       7 -62.2186       8 -62.1555       9 -62.1540      10 -62.2111
      11 -62.2154      12 -62.1570      13 -62.1591      14 -62.2104      15 -62.2190
      16 -82.9693      17 -82.9719      18 -82.9361      19 -82.9345      20 -82.9641
      21 -82.9683      22 -82.9287      23 -82.9331      24 -82.9712      25 -82.9681
      26 -82.9304      27 -82.9362
 
 
 
 E-fermi :  -5.9445     XC(G=0):  -0.6120     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4740      2.00000
      3     -48.4713      2.00000
      4     -48.3147      2.00000
      5     -48.3114      2.00000
      6     -48.2555      2.00000
      7     -48.1901      2.00000
      8     -48.0608      2.00000
      9     -48.0512      2.00000
     10     -28.8803      2.00000
     11     -28.8752      2.00000
     12     -28.7701      2.00000
     13     -28.7675      2.00000
     14     -28.7624      2.00000
     15     -28.7594      2.00000
     16     -28.7434      2.00000
     17     -28.7362      2.00000
     18     -28.7343      2.00000
     19     -28.7298      2.00000
     20     -28.7256      2.00000
     21     -28.7244      2.00000
     22     -15.3678      2.00000
     23     -14.8577      2.00000
     24     -14.8550      2.00000
     25     -14.3893      2.00000
     26     -14.2682      2.00000
     27     -14.2647      2.00000
     28     -14.2609      2.00000
     29     -14.2088      2.00000
     30     -14.2068      2.00000
     31     -14.1854      2.00000
     32     -13.8726      2.00000
     33     -13.8695      2.00000
     34     -12.4625      2.00000
     35     -12.4454      2.00000
     36     -12.2822      2.00000
     37     -12.2804      2.00000
     38     -12.1513      2.00000
     39     -12.1485      2.00000
     40     -12.1459      2.00000
     41     -11.9671      2.00000
     42     -11.9390      2.00000
     43     -11.9334      2.00000
     44     -11.8208      2.00000
     45     -11.8188      2.00000
     46     -11.7687      2.00000
     47     -11.7659      2.00000
     48     -11.7589      2.00000
     49     -11.7441      2.00000
     50     -11.7096      2.00000
     51     -11.6769      2.00000
     52     -11.6753      2.00000
     53     -11.6493      2.00000
     54     -11.5883      2.00000
     55     -11.5780      2.00000
     56     -11.3559      2.00000
     57     -11.3533      2.00000
     58     -11.3346      2.00000
     59     -11.3172      2.00000
     60     -11.2409      2.00000
     61     -11.0906      2.00000
     62     -11.0709      2.00000
     63     -11.0363      2.00000
     64     -11.0352      2.00000
     65     -10.9289      2.00000
     66     -10.9242      2.00000
     67     -10.6716      2.00000
     68      -9.9764      2.00000
     69      -9.9667      2.00000
     70      -8.2214      2.00000
     71      -8.0975      2.00000
     72      -7.9812      2.00000
     73      -7.9705      2.00000
     74      -7.4809      2.00000
     75      -7.2172      2.00000
     76      -7.2074      2.00000
     77      -7.0219      2.00000
     78      -7.0190      2.00000
     79      -6.1575      2.00000
     80      -6.1464      2.00000
     81      -6.1181      2.00000
     82      -3.4004      0.00000
     83      -2.8185      0.00000
     84      -2.8134      0.00000
     85      -2.5906      0.00000
     86      -2.2462      0.00000
     87      -2.2100      0.00000
     88      -2.2077      0.00000
     89      -2.0777      0.00000
     90      -1.9627      0.00000
     91      -1.9587      0.00000
     92      -1.8728      0.00000
     93      -1.8614      0.00000
     94      -1.7627      0.00000
     95      -1.7294      0.00000
     96      -1.7006      0.00000
     97      -1.6566      0.00000
     98      -1.6087      0.00000
     99      -1.2367      0.00000
    100      -0.9596      0.00000
    101      -0.9128      0.00000
    102      -0.4658      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.008   0.015   0.022  -0.012   0.042
 -0.000   1.994  -0.000   0.000  -0.036   0.002   0.015   0.040   0.022   0.036   0.026  -0.013  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.015   0.008   0.035   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033   0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.487   0.444  -0.276  -0.335  -0.246  -0.490  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.212   0.508   0.393  -0.270  -0.274  -0.200  -0.507  -0.401
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.042   0.582   0.958   1.216  -1.930  -1.225  -0.823  -1.260  -1.535
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.042   2.618   0.993   0.147   1.884  -1.224  -2.528  -1.264  -0.167  -2.478
 -0.025   0.022   0.008  -0.241   0.237   0.212   0.582   0.993   2.163  -0.654   1.818  -0.821  -1.261  -2.124   0.963  -2.256
  0.014   0.036   0.035   0.307   0.487   0.508   0.958   0.147  -0.654   8.272  -1.268  -1.270  -0.176   0.969 -10.164   1.851
 -0.047   0.026   0.033  -0.491   0.444   0.393   1.216   1.884   1.818  -1.268   4.653  -1.531  -2.473  -2.256   1.842  -5.223
  0.008  -0.013  -0.032   0.270  -0.276  -0.270  -1.930  -1.224  -0.821  -1.270  -1.531   3.156   1.356   0.998   1.488   1.759
  0.015  -0.036  -0.014   0.383  -0.335  -0.274  -1.225  -2.528  -1.261  -0.176  -2.473   1.356   3.855   1.457   0.173   2.911
  0.022  -0.020  -0.007   0.254  -0.246  -0.200  -0.823  -1.264  -2.124   0.969  -2.256   0.998   1.457   3.498  -1.218   2.579
 -0.012  -0.032  -0.031  -0.295  -0.490  -0.507  -1.260  -0.167   0.963 -10.164   1.842   1.488   0.173  -1.218  13.031  -2.314
  0.042  -0.024  -0.029   0.512  -0.437  -0.401  -1.535  -2.478  -2.256   1.851  -5.223   1.759   2.911   2.579  -2.314   7.045
  0.005   0.003   0.001  -0.163  -0.053  -0.065   0.449   0.320  -0.390   0.431  -0.598  -0.306  -0.204   0.282  -0.380   0.444
  0.001  -0.000   0.001   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.046


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.395   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.525
    5        0.972   1.552   0.000   2.524
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.524
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.552   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   3.533   0.000   5.145
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.145
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.145
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.145  80.454  18.323 130.922
 
    CHARGE:  cpu time    0.4371: real time    0.4381
    FORLOC:  cpu time    0.1448: real time    0.1452
    FORNL :  cpu time    0.7893: real time    0.7912
    STRESS:  cpu time    2.8556: real time    2.8625
    FORCOR:  cpu time    0.9378: real time    0.9401
    FORHAR:  cpu time    0.3185: real time    0.3193
    MIXING:  cpu time    0.0204: real time    0.0205
    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    7864.58771  7905.85785  6710.23800    48.16063   -19.48172   404.84366
  Hartree 11250.74418 11643.18932 10144.28238    73.21540   -57.66906   725.20660
  E(xc)    -741.36877  -743.55080  -741.57914    -0.17183     0.22514    -2.04034
  Local  -21224.77207-21723.68362-18970.13747  -126.51265    83.86717 -1190.89976
  n-local  -353.28559  -347.01554  -352.74919     0.52588    -0.60320     6.06452
  augment   305.53793   311.36023   306.13166     0.45465    -0.61001     5.34647
  Kinetic  2880.84737  2936.18740  2886.12410     4.33481    -5.73174    51.53810
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.87055    -0.81647    -0.85098     0.00689    -0.00342     0.05924
  in kB      -0.16200    -0.15193    -0.15835     0.00128    -0.00064     0.01102
  external pressure =       -0.16 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 -.597E+03 -.199E+03   0.863E+00 0.216E+01 0.711E+00   -.191E-02 -.352E-02 0.407E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.772E+00 -.208E+01 0.105E+01   -.890E-03 0.262E-02 0.181E-02
   -.467E+03 -.397E+02 -.486E+03   0.469E+03 0.398E+02 0.488E+03   -.167E+01 -.543E-01 -.176E+01   0.208E-02 0.159E-02 0.428E-02
   -.703E+02 0.161E+03 0.180E+03   0.588E+02 -.158E+03 -.167E+03   0.116E+02 -.306E+01 -.130E+02   0.142E-02 -.261E-03 -.775E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.699E+02   -.133E+02 -.970E+00 0.116E+02   0.353E-03 0.410E-03 0.574E-03
   0.100E+02 0.261E+03 -.120E+02   -.137E+02 -.246E+03 0.691E+01   0.371E+01 -.152E+02 0.515E+01   0.301E-03 -.183E-03 0.472E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.186E-03 -.532E-04 -.775E-05
   -.787E+02 -.132E+03 0.200E+03   0.667E+02 0.131E+03 -.187E+03   0.120E+02 0.913E+00 -.130E+02   0.903E-03 0.222E-03 -.543E-03
   0.191E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   0.349E-03 -.104E-03 0.309E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.250E+01 -.121E+02   0.205E-03 0.190E-03 0.426E-03
   0.354E+01 -.261E+03 0.256E+02   -.769E+01 0.245E+03 -.288E+02   0.414E+01 0.156E+02 0.320E+01   0.138E-03 -.877E-03 0.370E-03
   -.250E+03 0.698E+01 0.561E+01   0.236E+03 -.565E+01 0.484E+01   0.143E+02 -.133E+01 -.105E+02   -.155E-03 0.148E-03 0.763E-03
   0.161E+02 -.268E+02 -.251E+03   -.488E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.968E-03 -.156E-03 -.122E-02
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   -.829E-03 -.119E-02 -.708E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.173E+03   0.667E+01 -.123E+02 0.867E+01   -.417E-03 0.640E-03 -.475E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.400E+02 0.104E+02 0.447E+02   0.913E-03 -.306E-03 -.955E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.401E+02   0.140E-02 0.916E-03 -.145E-02
   -.717E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.139E+02 0.557E+02 -.192E+02   -.166E-04 0.153E-02 0.717E-03
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.144E+02 0.414E+02   0.827E-03 -.496E-03 0.570E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.290E+01 0.445E+02   0.896E-03 0.411E-04 -.969E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.977E+01 -.368E+02   0.127E-02 -.466E-03 -.151E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.872E+01 0.446E+02   0.164E-03 -.809E-03 0.450E-03
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.119E+02   0.378E-05 -.234E-02 0.484E-05
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.429E+02 -.268E+03   -.488E+02 0.452E+01 0.361E+02   0.357E-03 0.304E-03 -.308E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.468E+02   0.142E-02 -.527E-03 -.174E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.577E-03 -.147E-02 -.789E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.993E-03 -.178E-04 -.129E-02
 -----------------------------------------------------------------------------------------------
   0.188E+00 -.148E+01 0.144E+00   0.000E+00 -.114E-12 0.284E-12   -.196E+00 0.148E+01 -.139E+00   0.799E-02 -.417E-02 0.207E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39325      8.50656      9.51445        -0.010436     -0.005988      0.007102
      9.43336     11.41903      9.27382        -0.004445      0.006472      0.009148
     11.17090     10.08593     11.20803         0.000254      0.000481      0.014329
     10.78545      8.42084      8.15836         0.004268     -0.011097     -0.015223
      8.01896      8.65523     10.88472        -0.012683     -0.009880     -0.001424
      9.86877      6.77358     10.15140        -0.003653     -0.005342      0.004307
      8.07040      8.11495      8.19953        -0.015452     -0.009347     -0.014084
     10.86512     11.27745      7.96469         0.006202      0.006757     -0.008761
      8.00025     11.50157     10.58838        -0.006591      0.006895     -0.002426
      8.16174     11.64169      7.87072        -0.006417     -0.002482     -0.007810
      9.95054     13.20854      9.68197        -0.005166      0.010516     -0.007013
     12.55274      9.92495      9.84734         0.011756     -0.000011     -0.003483
      9.73925     10.27014     12.51251         0.003228      0.004937      0.017834
     12.06615     11.59350     11.95757         0.001202     -0.001068     -0.001961
     11.92092      8.63016     12.18367         0.001126      0.001889      0.000461
     11.54733      8.22381      7.30796        -0.003224      0.001152      0.006781
      7.14865      8.59706     11.64739         0.014748     -0.006293     -0.008116
     10.13543      5.70637     10.51894        -0.003371      0.009480     -0.012191
      7.27009      7.83855      7.40683         0.009095      0.009131      0.011350
     11.65389     11.33223      7.11775        -0.001542      0.002345      0.005565
      7.09550     11.68675     11.28802         0.013733     -0.000170     -0.003972
      7.39583     11.81016      7.01607         0.012819      0.003989      0.013571
     10.24524     14.30685      9.91017        -0.006984     -0.015338     -0.005409
     13.48107      9.83854      9.15952        -0.004418     -0.002037      0.008452
      9.00589     10.38905     13.40173         0.008003      0.002904     -0.008229
     12.63359     12.48482     12.43577        -0.006468     -0.005930     -0.003214
     12.38969      7.76172     12.79267         0.004417      0.008036      0.004416
 -----------------------------------------------------------------------------------
    total drift:                               -0.000293      0.000214      0.006480


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53542449 eV

  energy  without entropy=     -215.53542449  energy(sigma->0) =     -215.53542449
 
 d Force = 0.1545308E-05[-0.507E-05, 0.816E-05]  d Energy = 0.7340630E-05-0.580E-05
 d Force =-0.1811442E+00[-0.181E+00,-0.181E+00]  d Ewald  =-0.1811442E+00 0.800E-10


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


    POTLOK:  cpu time    0.7695: real time    0.7728


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




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


    WAVPRE:  cpu time    0.3337: real time    0.3401
    FEWALD:  cpu time    0.0007: real time    0.0007
    ORTHCH:  cpu time    0.3323: real time    0.3331
     LOOP+:  cpu time   16.6739: real time   16.7370


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


    POTLOK:  cpu time    0.7648: real time    0.7702
    SETDIJ:  cpu time    0.0032: real time    0.0032
     EDDAV:  cpu time    3.8594: real time    3.8688
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.4394: real time    0.4405
    MIXING:  cpu time    0.0212: real time    0.0212
    --------------------------------------------
      LOOP:  cpu time    5.0882: real time    5.1040

 eigenvalue-minimisations  :   192
 total energy-change (2. order) :-0.1019008E-04  (-0.6674730E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5698538 magnetization 

 Broyden mixing:
  rms(total) = 0.44730E-03    rms(broyden)= 0.44727E-03
  rms(prec ) = 0.46280E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.62536236
  -Hartree energ DENC   =    -33038.19046489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37809273
  PAW double counting   =     16382.89100100   -16386.28847122
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.34933354
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53542804 eV

  energy without entropy =     -215.53542804  energy(sigma->0) =     -215.53542804


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




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


    POTLOK:  cpu time    0.7664: real time    0.7713
    SETDIJ:  cpu time    0.0046: real time    0.0047
    EDDIAG:  cpu time    0.7477: real time    0.7495
  RMM-DIIS:  cpu time    2.0791: real time    2.0841
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    3.6169: real time    3.6287

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.2637535E-05  (-0.6152693E-06)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5698538 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.62536236
  -Hartree energ DENC   =    -33038.17415607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37785820
  PAW double counting   =     16382.84593388   -16386.24406101
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.36475357
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53543068 eV

  energy without entropy =     -215.53543068  energy(sigma->0) =     -215.53543068


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




 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 -85.2800       2 -85.2725       3 -85.2760       4 -62.1587       5 -62.1592
       6 -62.2178       7 -62.2182       8 -62.1552       9 -62.1542      10 -62.2110
      11 -62.2156      12 -62.1567      13 -62.1591      14 -62.2108      15 -62.2192
      16 -82.9693      17 -82.9713      18 -82.9355      19 -82.9338      20 -82.9642
      21 -82.9680      22 -82.9281      23 -82.9323      24 -82.9711      25 -82.9677
      26 -82.9303      27 -82.9364
 
 
 
 E-fermi :  -6.0147     XC(G=0):  -0.6089     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4897      2.00000
      2     -48.4743      2.00000
      3     -48.4717      2.00000
      4     -48.3150      2.00000
      5     -48.3118      2.00000
      6     -48.2559      2.00000
      7     -48.1905      2.00000
      8     -48.0611      2.00000
      9     -48.0515      2.00000
     10     -28.8799      2.00000
     11     -28.8747      2.00000
     12     -28.7696      2.00000
     13     -28.7672      2.00000
     14     -28.7619      2.00000
     15     -28.7591      2.00000
     16     -28.7433      2.00000
     17     -28.7357      2.00000
     18     -28.7335      2.00000
     19     -28.7296      2.00000
     20     -28.7252      2.00000
     21     -28.7236      2.00000
     22     -15.3680      2.00000
     23     -14.8579      2.00000
     24     -14.8552      2.00000
     25     -14.3895      2.00000
     26     -14.2683      2.00000
     27     -14.2647      2.00000
     28     -14.2609      2.00000
     29     -14.2089      2.00000
     30     -14.2070      2.00000
     31     -14.1855      2.00000
     32     -13.8726      2.00000
     33     -13.8696      2.00000
     34     -12.4624      2.00000
     35     -12.4452      2.00000
     36     -12.2822      2.00000
     37     -12.2804      2.00000
     38     -12.1511      2.00000
     39     -12.1484      2.00000
     40     -12.1457      2.00000
     41     -11.9671      2.00000
     42     -11.9388      2.00000
     43     -11.9333      2.00000
     44     -11.8205      2.00000
     45     -11.8187      2.00000
     46     -11.7686      2.00000
     47     -11.7658      2.00000
     48     -11.7589      2.00000
     49     -11.7440      2.00000
     50     -11.7097      2.00000
     51     -11.6768      2.00000
     52     -11.6753      2.00000
     53     -11.6491      2.00000
     54     -11.5880      2.00000
     55     -11.5779      2.00000
     56     -11.3555      2.00000
     57     -11.3532      2.00000
     58     -11.3343      2.00000
     59     -11.3169      2.00000
     60     -11.2406      2.00000
     61     -11.0904      2.00000
     62     -11.0707      2.00000
     63     -11.0361      2.00000
     64     -11.0349      2.00000
     65     -10.9287      2.00000
     66     -10.9240      2.00000
     67     -10.6715      2.00000
     68      -9.9764      2.00000
     69      -9.9667      2.00000
     70      -8.2216      2.00000
     71      -8.0978      2.00000
     72      -7.9815      2.00000
     73      -7.9707      2.00000
     74      -7.4812      2.00000
     75      -7.2175      2.00000
     76      -7.2077      2.00000
     77      -7.0222      2.00000
     78      -7.0192      2.00000
     79      -6.1576      2.00000
     80      -6.1466      2.00000
     81      -6.1183      2.00000
     82      -3.4007      0.00000
     83      -2.8187      0.00000
     84      -2.8135      0.00000
     85      -2.5907      0.00000
     86      -2.2463      0.00000
     87      -2.2102      0.00000
     88      -2.2079      0.00000
     89      -2.0779      0.00000
     90      -1.9634      0.00000
     91      -1.9591      0.00000
     92      -1.8734      0.00000
     93      -1.8617      0.00000
     94      -1.7795      0.00000
     95      -1.7309      0.00000
     96      -1.7215      0.00000
     97      -1.6577      0.00000
     98      -1.6479      0.00000
     99      -1.2875      0.00000
    100      -1.1821      0.00000
    101      -1.0941      0.00000
    102      -0.9874      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.618   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.614  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.015   0.040   0.023   0.035   0.026  -0.014  -0.036  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.016   0.008   0.035   0.032  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.487   0.444  -0.276  -0.335  -0.247  -0.490  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.508   0.393  -0.270  -0.274  -0.200  -0.507  -0.401
 -0.009   0.015   0.035  -0.288   0.283   0.240   2.158   1.042   0.582   0.958   1.216  -1.930  -1.225  -0.823  -1.260  -1.535
 -0.017   0.040   0.016  -0.402   0.305   0.280   1.042   2.618   0.993   0.147   1.884  -1.224  -2.528  -1.264  -0.167  -2.478
 -0.025   0.023   0.008  -0.241   0.237   0.211   0.582   0.993   2.163  -0.654   1.818  -0.821  -1.261  -2.124   0.963  -2.256
  0.014   0.035   0.035   0.307   0.487   0.508   0.958   0.147  -0.654   8.271  -1.268  -1.270  -0.175   0.969 -10.164   1.851
 -0.047   0.026   0.032  -0.491   0.444   0.393   1.216   1.884   1.818  -1.268   4.653  -1.531  -2.473  -2.256   1.842  -5.223
  0.009  -0.014  -0.032   0.270  -0.276  -0.270  -1.930  -1.224  -0.821  -1.270  -1.531   3.156   1.356   0.998   1.488   1.759
  0.015  -0.036  -0.014   0.383  -0.335  -0.274  -1.225  -2.528  -1.261  -0.175  -2.473   1.356   3.855   1.457   0.173   2.911
  0.022  -0.020  -0.007   0.254  -0.247  -0.200  -0.823  -1.264  -2.124   0.969  -2.256   0.998   1.457   3.498  -1.218   2.580
 -0.013  -0.032  -0.031  -0.295  -0.490  -0.507  -1.260  -0.167   0.963 -10.164   1.842   1.488   0.173  -1.218  13.031  -2.314
  0.042  -0.024  -0.029   0.512  -0.437  -0.401  -1.535  -2.478  -2.256   1.851  -5.223   1.759   2.911   2.580  -2.314   7.045
  0.006   0.001   0.003  -0.163  -0.053  -0.065   0.449   0.321  -0.390   0.431  -0.598  -0.307  -0.204   0.282  -0.380   0.444
  0.001   0.001   0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.026  -0.094   0.047


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.395   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.524
    5        0.972   1.552   0.000   2.524
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.524
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.552   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   3.533   0.000   5.145
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.145
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.141
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.145
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.145  80.453  18.324 130.921
 
    CHARGE:  cpu time    0.4349: real time    0.4360
    FORLOC:  cpu time    0.1460: real time    0.1463
    FORNL :  cpu time    0.7898: real time    0.7917
    STRESS:  cpu time    2.8315: real time    2.8383
    FORCOR:  cpu time    0.9383: real time    0.9406
    FORHAR:  cpu time    0.3178: real time    0.3186
    MIXING:  cpu time    0.0204: real time    0.0205
    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    7864.55159  7905.85901  6710.20356    48.15251   -19.48430   404.84274
  Hartree 11250.71550 11643.18198 10144.25410    73.21413   -57.66855   725.20606
  E(xc)    -741.36834  -743.55044  -741.57872    -0.17187     0.22514    -2.04039
  Local  -21224.71627-21723.68031-18970.08356  -126.50469    83.86816 -1190.89659
  n-local  -353.27854  -347.00849  -352.74235     0.52639    -0.60298     6.06400
  augment   305.53859   311.35998   306.13213     0.45462    -0.61010     5.34643
  Kinetic  2880.83389  2936.17520  2886.11127     4.33513    -5.73245    51.53912
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.88488    -0.82437    -0.86488     0.00622    -0.00507     0.06136
  in kB      -0.16466    -0.15340    -0.16094     0.00116    -0.00094     0.01142
  external pressure =       -0.16 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 -.597E+03 -.199E+03   0.869E+00 0.217E+01 0.703E+00   0.231E-02 -.162E-02 -.585E-03
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.775E+00 -.208E+01 0.104E+01   0.275E-02 0.101E-02 -.267E-02
   -.467E+03 -.397E+02 -.486E+03   0.469E+03 0.398E+02 0.488E+03   -.167E+01 -.547E-01 -.177E+01   0.318E-02 -.125E-03 0.149E-02
   -.703E+02 0.161E+03 0.180E+03   0.588E+02 -.158E+03 -.167E+03   0.116E+02 -.306E+01 -.130E+02   0.133E-02 0.677E-04 -.978E-03
   0.192E+03 0.140E+03 -.816E+02   -.179E+03 -.139E+03 0.699E+02   -.133E+02 -.970E+00 0.116E+02   -.901E-03 0.153E-04 0.112E-02
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.691E+01   0.371E+01 -.152E+02 0.514E+01   0.854E-03 -.163E-02 0.446E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.813E-03 -.345E-03 -.137E-02
   -.787E+02 -.132E+03 0.200E+03   0.667E+02 0.131E+03 -.187E+03   0.120E+02 0.913E+00 -.130E+02   0.759E-03 -.165E-03 -.564E-03
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.413E+02   -.139E+02 0.288E+01 0.106E+02   -.704E-03 0.176E-03 0.549E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.250E+01 -.121E+02   -.361E-03 0.186E-03 -.103E-02
   0.354E+01 -.261E+03 0.256E+02   -.769E+01 0.245E+03 -.288E+02   0.414E+01 0.156E+02 0.320E+01   0.671E-03 0.711E-03 0.783E-05
   -.250E+03 0.698E+01 0.562E+01   0.236E+03 -.565E+01 0.483E+01   0.143E+02 -.133E+01 -.105E+02   -.548E-03 0.751E-04 0.583E-03
   0.161E+02 -.268E+02 -.251E+03   -.489E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   0.108E-02 -.109E-03 -.636E-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   -.292E-03 -.938E-03 -.700E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.991E+02 0.173E+03   0.667E+01 -.123E+02 0.867E+01   -.171E-03 0.742E-03 -.778E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.400E+02 0.104E+02 0.447E+02   -.520E-04 0.246E-03 0.159E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.401E+02   0.273E-03 -.161E-03 -.577E-03
   -.717E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.139E+02 0.557E+02 -.192E+02   0.211E-03 0.214E-03 0.589E-05
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.144E+02 0.414E+02   0.735E-03 0.370E-04 0.301E-03
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.290E+01 0.445E+02   -.142E-03 -.204E-03 0.275E-03
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.977E+01 -.368E+02   0.268E-03 0.106E-03 -.701E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.872E+01 0.446E+02   0.665E-03 -.156E-03 0.319E-03
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.119E+02   0.942E-04 -.635E-03 -.414E-03
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.429E+02 -.268E+03   -.488E+02 0.452E+01 0.361E+02   -.753E-03 0.120E-03 0.431E-03
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.468E+02   0.122E-02 -.114E-03 -.642E-03
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   -.282E-03 -.110E-02 -.689E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.259E-03 0.590E-03 -.825E-03
 -----------------------------------------------------------------------------------------------
   0.184E+00 -.148E+01 0.176E+00   -.227E-12 0.114E-12 -.568E-12   -.192E+00 0.148E+01 -.173E+00   0.111E-01 -.300E-02 -.748E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39322      8.50655      9.51448        -0.004233     -0.001886      0.000713
      9.43335     11.41905      9.27384        -0.000869      0.000592      0.002421
     11.17089     10.08593     11.20807         0.000488     -0.000005      0.004101
     10.78543      8.42082      8.15835         0.006754     -0.010898     -0.016707
      8.01897      8.65521     10.88469        -0.016453     -0.008968      0.003413
      9.86876      6.77359     10.15140        -0.002474     -0.008852      0.006087
      8.07042      8.11495      8.19954        -0.020389     -0.010739     -0.018384
     10.86512     11.27746      7.96468         0.007562      0.006430     -0.009437
      8.00025     11.50158     10.58835        -0.009528      0.006963      0.001222
      8.16176     11.64168      7.87074        -0.010159     -0.001532     -0.011166
      9.95052     13.20852      9.68195        -0.003378      0.015560     -0.004677
     12.55274      9.92495      9.84735         0.013763     -0.000195     -0.005074
      9.73929     10.27015     12.51252        -0.000808      0.005111      0.021129
     12.06614     11.59349     11.95756         0.001910      0.000504     -0.000478
     11.92093      8.63016     12.18367         0.000800      0.001652      0.000855
     11.54735      8.22381      7.30795        -0.007662      0.002361      0.011515
      7.14866      8.59705     11.64740         0.016328     -0.004562     -0.009819
     10.13542      5.70636     10.51893        -0.003658      0.011429     -0.010992
      7.27006      7.83856      7.40681         0.015354      0.010523      0.017589
     11.65390     11.33223      7.11774        -0.004824      0.001712      0.008531
      7.09551     11.68676     11.28803         0.013745     -0.000873     -0.004722
      7.39583     11.81017      7.01607         0.015489      0.002417      0.017146
     10.24524     14.30685      9.91016        -0.007188     -0.017837     -0.005109
     13.48109      9.83853      9.15952        -0.008934     -0.001180      0.011067
      9.00588     10.38905     13.40174         0.010105      0.001797     -0.011399
     12.63358     12.48481     12.43576        -0.005672     -0.005053     -0.002431
     12.38970      7.76174     12.79267         0.003929      0.005528      0.004605
 -----------------------------------------------------------------------------------
    total drift:                                0.003316     -0.001854     -0.004903


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53543068 eV

  energy  without entropy=     -215.53543068  energy(sigma->0) =     -215.53543068
 
 d Force = 0.4752603E-06[-0.990E-06, 0.194E-05]  d Energy = 0.6189730E-05-0.571E-05
 d Force = 0.6940359E-01[ 0.694E-01, 0.694E-01]  d Ewald  = 0.6940359E-01 0.222E-09


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


    POTLOK:  cpu time    0.7700: real time    0.7719


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




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


    WAVPRE:  cpu time    0.3162: real time    0.3665
    FEWALD:  cpu time    0.0003: real time    0.0003
    ORTHCH:  cpu time    0.3325: real time    0.3333
     LOOP+:  cpu time   15.6139: real time   15.7117


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


    POTLOK:  cpu time    0.7687: real time    0.7722
    SETDIJ:  cpu time    0.0035: real time    0.0035
     EDDAV:  cpu time    4.3597: real time    4.3703
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4348: real time    0.4359
    MIXING:  cpu time    0.0215: real time    0.0216
    --------------------------------------------
      LOOP:  cpu time    5.5884: real time    5.6036

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.2033839E-04  (-0.1108049E-03)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5699867 magnetization 

 Broyden mixing:
  rms(total) = 0.83701E-03    rms(broyden)= 0.83670E-03
  rms(prec ) = 0.86586E-03
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.66986387
  -Hartree energ DENC   =    -33038.17235147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.37984988
  PAW double counting   =     16382.83417037   -16386.23197845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.41338809
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53544838 eV

  energy without entropy =     -215.53544838  energy(sigma->0) =     -215.53544838


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




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


    POTLOK:  cpu time    0.7674: real time    0.7731
    SETDIJ:  cpu time    0.0034: real time    0.0034
    EDDIAG:  cpu time    0.7357: real time    0.7375
  RMM-DIIS:  cpu time    2.3722: real time    2.3780
    ORTHCH:  cpu time    0.0190: real time    0.0190
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    3.8978: real time    3.9111

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.7205052E-05  (-0.6136552E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5699867 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.66986387
  -Hartree energ DENC   =    -33038.17681657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38045835
  PAW double counting   =     16383.07625867   -16386.47483985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.40876557
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53545558 eV

  energy without entropy =     -215.53545558  energy(sigma->0) =     -215.53545558


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




 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 -85.2800       2 -85.2725       3 -85.2762       4 -62.1591       5 -62.1595
       6 -62.2180       7 -62.2187       8 -62.1556       9 -62.1544      10 -62.2116
      11 -62.2158      12 -62.1570      13 -62.1593      14 -62.2108      15 -62.2192
      16 -82.9703      17 -82.9711      18 -82.9356      19 -82.9346      20 -82.9651
      21 -82.9678      22 -82.9287      23 -82.9322      24 -82.9718      25 -82.9677
      26 -82.9299      27 -82.9360
 
 
 
 E-fermi :  -5.8789     XC(G=0):  -0.6065     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4897      2.00000
      2     -48.4744      2.00000
      3     -48.4718      2.00000
      4     -48.3151      2.00000
      5     -48.3120      2.00000
      6     -48.2561      2.00000
      7     -48.1905      2.00000
      8     -48.0612      2.00000
      9     -48.0517      2.00000
     10     -28.8806      2.00000
     11     -28.8755      2.00000
     12     -28.7704      2.00000
     13     -28.7678      2.00000
     14     -28.7626      2.00000
     15     -28.7598      2.00000
     16     -28.7435      2.00000
     17     -28.7362      2.00000
     18     -28.7343      2.00000
     19     -28.7299      2.00000
     20     -28.7255      2.00000
     21     -28.7247      2.00000
     22     -15.3679      2.00000
     23     -14.8580      2.00000
     24     -14.8553      2.00000
     25     -14.3895      2.00000
     26     -14.2683      2.00000
     27     -14.2646      2.00000
     28     -14.2610      2.00000
     29     -14.2090      2.00000
     30     -14.2070      2.00000
     31     -14.1856      2.00000
     32     -13.8727      2.00000
     33     -13.8697      2.00000
     34     -12.4627      2.00000
     35     -12.4455      2.00000
     36     -12.2824      2.00000
     37     -12.2807      2.00000
     38     -12.1515      2.00000
     39     -12.1487      2.00000
     40     -12.1459      2.00000
     41     -11.9674      2.00000
     42     -11.9392      2.00000
     43     -11.9336      2.00000
     44     -11.8210      2.00000
     45     -11.8191      2.00000
     46     -11.7689      2.00000
     47     -11.7662      2.00000
     48     -11.7592      2.00000
     49     -11.7443      2.00000
     50     -11.7100      2.00000
     51     -11.6772      2.00000
     52     -11.6756      2.00000
     53     -11.6494      2.00000
     54     -11.5884      2.00000
     55     -11.5782      2.00000
     56     -11.3559      2.00000
     57     -11.3534      2.00000
     58     -11.3347      2.00000
     59     -11.3172      2.00000
     60     -11.2409      2.00000
     61     -11.0908      2.00000
     62     -11.0712      2.00000
     63     -11.0365      2.00000
     64     -11.0354      2.00000
     65     -10.9293      2.00000
     66     -10.9246      2.00000
     67     -10.6715      2.00000
     68      -9.9767      2.00000
     69      -9.9670      2.00000
     70      -8.2215      2.00000
     71      -8.0979      2.00000
     72      -7.9816      2.00000
     73      -7.9708      2.00000
     74      -7.4814      2.00000
     75      -7.2177      2.00000
     76      -7.2078      2.00000
     77      -7.0224      2.00000
     78      -7.0195      2.00000
     79      -6.1573      2.00000
     80      -6.1465      2.00000
     81      -6.1181      2.00000
     82      -3.4009      0.00000
     83      -2.8185      0.00000
     84      -2.8131      0.00000
     85      -2.5902      0.00000
     86      -2.2461      0.00000
     87      -2.2101      0.00000
     88      -2.2079      0.00000
     89      -2.0776      0.00000
     90      -1.9634      0.00000
     91      -1.9589      0.00000
     92      -1.8731      0.00000
     93      -1.8615      0.00000
     94      -1.7899      0.00000
     95      -1.7312      0.00000
     96      -1.7311      0.00000
     97      -1.6584      0.00000
     98      -1.6541      0.00000
     99      -1.3928      0.00000
    100      -1.3958      0.00000
    101      -1.2484      0.00000
    102      -1.1510      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.614  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.010  -0.017  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.042
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.016   0.039   0.023   0.036   0.026  -0.014  -0.035  -0.020  -0.032  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.035   0.016   0.008   0.035   0.033  -0.031  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   0.270   0.383   0.254  -0.295   0.512
 -0.000  -0.036   0.002  -0.008   0.284  -0.025   0.283   0.305   0.237   0.487   0.444  -0.276  -0.335  -0.247  -0.490  -0.437
  0.000   0.002  -0.036  -0.014  -0.025   0.283   0.240   0.280   0.211   0.508   0.393  -0.270  -0.274  -0.200  -0.507  -0.401
 -0.010   0.016   0.035  -0.288   0.283   0.240   2.158   1.042   0.582   0.957   1.216  -1.931  -1.225  -0.823  -1.260  -1.535
 -0.017   0.039   0.016  -0.402   0.305   0.280   1.042   2.618   0.993   0.147   1.884  -1.224  -2.529  -1.264  -0.167  -2.479
 -0.025   0.023   0.008  -0.241   0.237   0.211   0.582   0.993   2.163  -0.654   1.818  -0.821  -1.261  -2.124   0.963  -2.256
  0.014   0.036   0.035   0.307   0.487   0.508   0.957   0.147  -0.654   8.271  -1.268  -1.270  -0.175   0.969 -10.163   1.851
 -0.047   0.026   0.033  -0.491   0.444   0.393   1.216   1.884   1.818  -1.268   4.653  -1.531  -2.473  -2.257   1.842  -5.223
  0.009  -0.014  -0.031   0.270  -0.276  -0.270  -1.931  -1.224  -0.821  -1.270  -1.531   3.156   1.356   0.999   1.488   1.759
  0.015  -0.035  -0.014   0.383  -0.335  -0.274  -1.225  -2.529  -1.261  -0.175  -2.473   1.356   3.855   1.457   0.173   2.912
  0.022  -0.020  -0.007   0.254  -0.247  -0.200  -0.823  -1.264  -2.124   0.969  -2.257   0.999   1.457   3.498  -1.217   2.580
 -0.013  -0.032  -0.031  -0.295  -0.490  -0.507  -1.260  -0.167   0.963 -10.163   1.842   1.488   0.173  -1.217  13.030  -2.314
  0.042  -0.024  -0.029   0.512  -0.437  -0.401  -1.535  -2.479  -2.256   1.851  -5.223   1.759   2.912   2.580  -2.314   7.045
  0.006   0.001   0.003  -0.163  -0.052  -0.066   0.449   0.321  -0.390   0.430  -0.597  -0.307  -0.205   0.282  -0.379   0.443
  0.001   0.001  -0.000   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.010   0.027  -0.094   0.047


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.395   6.477   6.108  12.980
    4        0.972   1.553   0.000   2.524
    5        0.972   1.553   0.000   2.524
    6        0.964   1.555   0.000   2.519
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.554   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   2.519
   15        0.965   1.555   0.000   2.519
   16        1.612   3.533   0.000   5.145
   17        1.612   3.533   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.145
   21        1.612   3.533   0.000   5.145
   22        1.612   3.530   0.000   5.141
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.145
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.145  80.455  18.324 130.923
 
    CHARGE:  cpu time    0.4372: real time    0.4383
    FORLOC:  cpu time    0.1446: real time    0.1450
    FORNL :  cpu time    0.7935: real time    0.7954
    STRESS:  cpu time    2.8498: real time    2.8567
    FORCOR:  cpu time    0.9373: real time    0.9395
    FORHAR:  cpu time    0.3186: real time    0.3194
    MIXING:  cpu time    0.0205: real time    0.0205
    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    7864.53205  7905.93348  6710.19313    48.11847   -19.47999   404.82452
  Hartree 11250.69365 11643.27409 10144.24695    73.20981   -57.66695   725.24180
  E(xc)    -741.37102  -743.55331  -741.58144    -0.17205     0.22514    -2.04060
  Local  -21224.66201-21723.84378-18970.05634  -126.47042    83.86404 -1190.92355
  n-local  -353.28226  -347.00470  -352.74615     0.52795    -0.60300     6.06604
  augment   305.53803   311.35832   306.13165     0.45470    -0.61028     5.34685
  Kinetic  2880.85642  2936.20035  2886.13682     4.33880    -5.73201    51.54219
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.85644    -0.79685    -0.83669     0.00725    -0.00305     0.05724
  in kB      -0.15937    -0.14828    -0.15569     0.00135    -0.00057     0.01065
  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 -.597E+03 -.199E+03   0.873E+00 0.217E+01 0.697E+00   0.946E-02 -.222E-02 -.962E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.209E+01 0.103E+01   0.444E-02 -.115E-02 -.558E-02
   -.467E+03 -.397E+02 -.486E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.535E-01 -.178E+01   0.694E-02 -.494E-02 -.729E-02
   -.703E+02 0.161E+03 0.180E+03   0.587E+02 -.158E+03 -.167E+03   0.116E+02 -.306E+01 -.130E+02   0.574E-03 0.592E-03 -.772E-03
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.699E+02   -.133E+02 -.970E+00 0.116E+02   -.174E-02 0.539E-03 0.116E-02
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.693E+01   0.372E+01 -.152E+02 0.514E+01   0.155E-02 -.155E-02 -.603E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   0.219E-03 -.294E-03 -.225E-02
   -.787E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.912E+00 -.130E+02   0.316E-03 -.107E-02 -.129E-02
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.177E-02 -.240E-03 0.840E-04
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.250E+01 -.121E+02   -.959E-04 -.488E-03 -.192E-02
   0.354E+01 -.261E+03 0.256E+02   -.769E+01 0.245E+03 -.288E+02   0.414E+01 0.156E+02 0.320E+01   0.128E-02 0.101E-02 -.739E-03
   -.250E+03 0.697E+01 0.561E+01   0.236E+03 -.564E+01 0.484E+01   0.143E+02 -.133E+01 -.105E+02   -.700E-03 -.149E-03 -.101E-02
   0.161E+02 -.268E+02 -.251E+03   -.488E+01 0.249E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.848E-03 -.481E-03 0.373E-04
   -.163E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.111E-02 0.508E-03 -.820E-03
   -.158E+03 0.111E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.867E+01   0.483E-03 -.110E-02 -.130E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.400E+02 0.104E+02 0.447E+02   -.103E-02 0.609E-03 -.670E-03
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.458E+02 0.307E+01 -.401E+02   -.464E-02 0.189E-02 0.988E-03
   -.718E+02 0.623E+03 -.129E+03   0.857E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.993E-03 -.170E-02 0.246E-02
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.144E+02 0.414E+02   0.944E-03 -.201E-02 -.140E-02
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.290E+01 0.445E+02   -.917E-03 -.172E-02 -.128E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.334E+03   0.475E+02 -.976E+01 -.368E+02   -.481E-02 -.369E-04 -.296E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.873E+01 0.446E+02   -.111E-02 -.230E-02 -.240E-02
   -.883E+02 -.632E+03 -.434E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.119E+02   0.191E-02 0.303E-02 -.567E-04
   -.638E+03 0.384E+02 0.232E+03   0.687E+03 -.430E+02 -.268E+03   -.488E+02 0.453E+01 0.361E+02   -.118E-02 0.844E-03 -.246E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.468E+02   -.168E-02 -.135E-02 0.193E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.277E-02 0.167E-02 0.226E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.672E-03 -.373E-02 -.188E-02
 -----------------------------------------------------------------------------------------------
   0.181E+00 -.145E+01 0.240E+00   0.341E-12 -.568E-13 0.114E-12   -.187E+00 0.147E+01 -.210E+00   0.118E-01 -.158E-01 -.367E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39312      8.50650      9.51456        -0.000726      0.000056     -0.004488
      9.43331     11.41912      9.27395         0.001343     -0.003282     -0.003066
     11.17089     10.08594     11.20821         0.000519      0.000211     -0.001419
     10.78540      8.42071      8.15827         0.003621     -0.009483     -0.011626
      8.01892      8.65510     10.88458        -0.013535     -0.008275      0.002673
      9.86869      6.77362     10.15142        -0.003044     -0.007145      0.005474
      8.07039      8.11489      8.19953        -0.017109     -0.008974     -0.014112
     10.86512     11.27753      7.96464         0.005334      0.005917     -0.005610
      8.00024     11.50164     10.58826        -0.007022      0.006222      0.001302
      8.16178     11.64163      7.87076        -0.008005     -0.001310     -0.008007
      9.95043     13.20851      9.68184        -0.003785      0.013317     -0.003885
     12.55279      9.92496      9.84737         0.010298     -0.000263     -0.002193
      9.73940     10.27019     12.51262         0.000394      0.004564      0.018217
     12.06614     11.59345     11.95752         0.001844      0.000725      0.000490
     11.92093      8.63018     12.18367         0.001043      0.001375      0.001893
     11.54738      8.22381      7.30795        -0.005458      0.000763      0.008350
      7.14874      8.59698     11.64739         0.011809     -0.005599     -0.006281
     10.13541      5.70640     10.51883        -0.002906      0.007482     -0.010076
      7.27004      7.83862      7.40682         0.011130      0.008781      0.013448
     11.65393     11.33226      7.11775        -0.002964      0.002364      0.006343
      7.09560     11.68676     11.28803         0.010342      0.000127     -0.002362
      7.39588     11.81023      7.01613         0.012405      0.003052      0.013734
     10.24520     14.30678      9.91014        -0.006329     -0.012988     -0.004631
     13.48111      9.83850      9.15956        -0.006079     -0.001630      0.009487
      9.00591     10.38909     13.40173         0.007495      0.002668     -0.007089
     12.63352     12.48477     12.43575        -0.005063     -0.003719     -0.001832
     12.38974      7.76182     12.79272         0.004450      0.005043      0.005266
 -----------------------------------------------------------------------------------
    total drift:                                0.005083      0.001171     -0.006629


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53545558 eV

  energy  without entropy=     -215.53545558  energy(sigma->0) =     -215.53545558
 
 d Force = 0.1867660E-04[ 0.158E-04, 0.215E-04]  d Energy = 0.2490591E-04-0.623E-05
 d Force =-0.4450151E-01[-0.445E-01,-0.445E-01]  d Ewald  =-0.4450151E-01 0.789E-09


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


    POTLOK:  cpu time    0.7703: real time    0.7735


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000025  1 .order   -0.000019   -0.000022   -0.000016
  (g-gl).g = 0.138E-03      g.g   = 0.129E-03  gl.gl    = 0.719E-04
 g(Force)  = 0.129E-03   g(Stress)= 0.000E+00 ortho     =-0.907E-05
 gamma     =   1.92330
 trial     =   0.19256
 opt step  =   0.73211  (harmonic =   0.73211) maximal distance =0.00055015
 next E    =  -215.535472   (d E  =  -0.00004)


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


    WAVPRE:  cpu time    0.3320: real time    0.3418
    FEWALD:  cpu time    0.0004: real time    0.0004
    ORTHCH:  cpu time    0.3327: real time    0.3335
     LOOP+:  cpu time   16.4339: real time   16.4934


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


    POTLOK:  cpu time    0.7653: real time    0.7714
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    4.5307: real time    4.5433
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4400: real time    0.4410
    MIXING:  cpu time    0.0212: real time    0.0213
    --------------------------------------------
      LOOP:  cpu time    5.7612: real time    5.7809

 eigenvalue-minimisations  :   240
 total energy-change (2. order) :-0.1198917E-04  (-0.8645882E-03)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5702954 magnetization 

 Broyden mixing:
  rms(total) = 0.23298E-02    rms(broyden)= 0.23290E-02
  rms(prec ) = 0.24082E-02
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79463187
  -Hartree energ DENC   =    -33038.18453836
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38656620
  PAW double counting   =     16383.24059851   -16386.63931645
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.53178765
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53546037 eV

  energy without entropy =     -215.53546037  energy(sigma->0) =     -215.53546037


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




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


    POTLOK:  cpu time    0.7663: real time    0.7718
    SETDIJ:  cpu time    0.0038: real time    0.0038
    EDDIAG:  cpu time    0.7349: real time    0.7371
  RMM-DIIS:  cpu time    2.6638: real time    2.6711
    ORTHCH:  cpu time    0.0187: real time    0.0188
       DOS:  cpu time    0.0002: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    4.1876: real time    4.2026

 eigenvalue-minimisations  :   139
 total energy-change (2. order) :-0.3325887E-04  (-0.3789950E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5702954 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.79463187
  -Hartree energ DENC   =    -33038.21222437
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.38868677
  PAW double counting   =     16384.13772145   -16387.53897187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50372300
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53549363 eV

  energy without entropy =     -215.53549363  energy(sigma->0) =     -215.53549363


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




 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 -85.2805       2 -85.2730       3 -85.2764       4 -62.1598       5 -62.1596
       6 -62.2182       7 -62.2196       8 -62.1563       9 -62.1544      10 -62.2129
      11 -62.2158      12 -62.1576      13 -62.1591      14 -62.2107      15 -62.2186
      16 -82.9728      17 -82.9704      18 -82.9353      19 -82.9363      20 -82.9671
      21 -82.9668      22 -82.9299      23 -82.9314      24 -82.9735      25 -82.9674
      26 -82.9287      27 -82.9350
 
 
 
 E-fermi :  -6.0058     XC(G=0):  -0.6051     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4901      2.00000
      2     -48.4748      2.00000
      3     -48.4721      2.00000
      4     -48.3157      2.00000
      5     -48.3125      2.00000
      6     -48.2567      2.00000
      7     -48.1908      2.00000
      8     -48.0616      2.00000
      9     -48.0522      2.00000
     10     -28.8824      2.00000
     11     -28.8770      2.00000
     12     -28.7724      2.00000
     13     -28.7694      2.00000
     14     -28.7642      2.00000
     15     -28.7615      2.00000
     16     -28.7439      2.00000
     17     -28.7383      2.00000
     18     -28.7354      2.00000
     19     -28.7304      2.00000
     20     -28.7272      2.00000
     21     -28.7257      2.00000
     22     -15.3675      2.00000
     23     -14.8582      2.00000
     24     -14.8554      2.00000
     25     -14.3893      2.00000
     26     -14.2683      2.00000
     27     -14.2642      2.00000
     28     -14.2610      2.00000
     29     -14.2090      2.00000
     30     -14.2069      2.00000
     31     -14.1855      2.00000
     32     -13.8729      2.00000
     33     -13.8698      2.00000
     34     -12.4632      2.00000
     35     -12.4460      2.00000
     36     -12.2829      2.00000
     37     -12.2812      2.00000
     38     -12.1524      2.00000
     39     -12.1495      2.00000
     40     -12.1464      2.00000
     41     -11.9678      2.00000
     42     -11.9398      2.00000
     43     -11.9343      2.00000
     44     -11.8221      2.00000
     45     -11.8199      2.00000
     46     -11.7694      2.00000
     47     -11.7671      2.00000
     48     -11.7597      2.00000
     49     -11.7449      2.00000
     50     -11.7107      2.00000
     51     -11.6780      2.00000
     52     -11.6763      2.00000
     53     -11.6501      2.00000
     54     -11.5892      2.00000
     55     -11.5789      2.00000
     56     -11.3567      2.00000
     57     -11.3540      2.00000
     58     -11.3353      2.00000
     59     -11.3179      2.00000
     60     -11.2415      2.00000
     61     -11.0917      2.00000
     62     -11.0723      2.00000
     63     -11.0375      2.00000
     64     -11.0364      2.00000
     65     -10.9306      2.00000
     66     -10.9259      2.00000
     67     -10.6714      2.00000
     68      -9.9773      2.00000
     69      -9.9674      2.00000
     70      -8.2212      2.00000
     71      -8.0982      2.00000
     72      -7.9819      2.00000
     73      -7.9711      2.00000
     74      -7.4820      2.00000
     75      -7.2180      2.00000
     76      -7.2084      2.00000
     77      -7.0230      2.00000
     78      -7.0199      2.00000
     79      -6.1566      2.00000
     80      -6.1463      2.00000
     81      -6.1174      2.00000
     82      -3.4013      0.00000
     83      -2.8178      0.00000
     84      -2.8118      0.00000
     85      -2.5888      0.00000
     86      -2.2452      0.00000
     87      -2.2096      0.00000
     88      -2.2076      0.00000
     89      -2.0764      0.00000
     90      -1.9628      0.00000
     91      -1.9582      0.00000
     92      -1.8718      0.00000
     93      -1.8608      0.00000
     94      -1.7959      0.00000
     95      -1.7357      0.00000
     96      -1.7296      0.00000
     97      -1.6578      0.00000
     98      -1.6546      0.00000
     99      -1.5388      0.00000
    100      -1.4230      0.00000
    101      -1.2682      0.00000
    102      -1.1714      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.618   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.614  -0.013  -0.024  12.944  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.944   0.004   0.008   3.503  -0.003  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.003  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.001  -0.001  -0.003  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.003  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.010  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.010  -0.016  -0.025   0.014  -0.047   0.009   0.015   0.022  -0.013   0.041
 -0.000   1.994  -0.000  -0.000  -0.036   0.002   0.016   0.039   0.023   0.035   0.026  -0.014  -0.035  -0.020  -0.031  -0.024
 -0.000  -0.000   1.994   0.000   0.002  -0.036   0.034   0.016   0.008   0.035   0.032  -0.031  -0.014  -0.007  -0.032  -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
 -0.010   0.016   0.034  -0.288   0.284   0.240   2.158   1.043   0.583   0.958   1.217  -1.932  -1.226  -0.824  -1.260  -1.536
 -0.016   0.039   0.016  -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   0.023   0.008  -0.241   0.237   0.212   0.583   0.994   2.164  -0.653   1.819  -0.822  -1.262  -2.125   0.962  -2.258
  0.014   0.035   0.035   0.307   0.488   0.507   0.958   0.147  -0.653   8.271  -1.268  -1.270  -0.175   0.968 -10.163   1.852
 -0.047   0.026   0.032  -0.491   0.444   0.394   1.217   1.886   1.819  -1.268   4.653  -1.532  -2.475  -2.258   1.843  -5.224
  0.009  -0.014  -0.031   0.270  -0.277  -0.270  -1.932  -1.225  -0.822  -1.270  -1.532   3.158   1.357   1.000   1.488   1.760
  0.015  -0.035  -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  -1.216   2.582
 -0.013  -0.031  -0.032  -0.295  -0.491  -0.506  -1.260  -0.167   0.962 -10.163   1.843   1.488   0.172  -1.216  13.030  -2.315
  0.041  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.852  -5.224   1.760   2.913   2.582  -2.315   7.046
  0.008  -0.002   0.006  -0.163  -0.051  -0.067   0.451   0.322  -0.389   0.430  -0.596  -0.308  -0.206   0.281  -0.379   0.441
 -0.000   0.002  -0.002   0.019   0.006   0.008  -0.058  -0.062   0.022   0.072   0.022  -0.005   0.010   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  12.981
    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   2.524
    5        0.972   1.553   0.000   2.525
    6        0.965   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.519
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.520
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.145
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.533   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.459  18.324 130.929
 
    CHARGE:  cpu time    0.4368: real time    0.4378
    FORLOC:  cpu time    0.1467: real time    0.1470
    FORNL :  cpu time    0.7889: real time    0.7912
    STRESS:  cpu time    2.8508: real time    2.8588
    FORCOR:  cpu time    0.9368: real time    0.9394
    FORHAR:  cpu time    0.3186: real time    0.3193
    MIXING:  cpu time    0.0204: real time    0.0205
    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    7864.47748  7906.14214  6710.16380    48.02305   -19.46802   404.77346
  Hartree 11250.64843 11643.54848 10144.24363    73.19651   -57.66109   725.34329
  E(xc)    -741.37943  -743.56227  -741.58997    -0.17257     0.22513    -2.04123
  Local  -21224.52206-21724.31195-18969.99174  -126.37270    83.85118 -1191.00289
  n-local  -353.29494  -346.99571  -352.75822     0.53197    -0.60338     6.07224
  augment   305.54138   311.35838   306.13486     0.45431    -0.61067     5.34829
  Kinetic  2880.91169  2936.26205  2886.19897     4.34876    -5.73218    51.55064
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77876    -0.72018    -0.75998     0.00933     0.00097     0.04380
  in kB      -0.14491    -0.13401    -0.14142     0.00174     0.00018     0.00815
  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   0.887E+00 0.217E+01 0.676E+00   0.330E-02 -.815E-02 -.179E-01
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.784E+00 -.210E+01 0.101E+01   0.839E-02 0.227E-02 -.132E-01
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.397E+02 0.487E+03   -.167E+01 -.577E-01 -.180E+01   0.129E-01 -.546E-02 -.562E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.201E-02 0.125E-02 -.381E-02
   0.192E+03 0.140E+03 -.815E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.479E-02 0.149E-02 0.224E-02
   0.100E+02 0.261E+03 -.121E+02   -.137E+02 -.246E+03 0.699E+01   0.372E+01 -.152E+02 0.514E+01   0.321E-02 -.500E-02 -.146E-02
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.224E-03 -.885E-03 -.584E-02
   -.786E+02 -.132E+03 0.200E+03   0.665E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.603E-03 -.248E-02 -.433E-02
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.547E-02 -.662E-03 0.260E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.654E-03 -.108E-02 -.543E-02
   0.356E+01 -.261E+03 0.257E+02   -.771E+01 0.245E+03 -.289E+02   0.414E+01 0.156E+02 0.321E+01   0.338E-02 0.325E-02 -.192E-02
   -.250E+03 0.695E+01 0.559E+01   0.235E+03 -.561E+01 0.487E+01   0.143E+02 -.133E+01 -.105E+02   0.416E-03 -.188E-03 -.467E-02
   0.160E+02 -.268E+02 -.251E+03   -.483E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.389E-02 -.112E-02 0.107E-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   0.368E-02 0.324E-02 -.994E-03
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.993E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.214E-02 -.484E-02 -.166E-02
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   -.168E-02 0.529E-03 -.481E-02
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.458E+02 0.306E+01 -.401E+02   -.152E-01 0.571E-02 0.371E-02
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.265E-02 -.727E-02 0.836E-02
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.455E+03   0.418E+02 0.144E+02 0.414E+02   -.161E-03 -.719E-02 -.633E-02
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   -.186E-02 -.447E-02 -.557E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.159E-01 0.116E-03 0.171E-03
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.206E+03 -.507E+03   0.400E+02 -.874E+01 0.446E+02   -.571E-02 -.648E-02 -.930E-02
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.622E-02 0.114E-01 0.848E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   -.617E-03 0.261E-02 -.896E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.700E-02 -.382E-02 0.762E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.850E-02 0.639E-02 0.165E-02
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.198E-02 -.122E-01 -.463E-02
 -----------------------------------------------------------------------------------------------
   0.187E+00 -.140E+01 0.392E+00   0.171E-12 0.568E-13 0.284E-12   -.175E+00 0.143E+01 -.319E+00   -.779E-02 -.331E-01 -.805E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39285      8.50635      9.51481         0.008261      0.004165     -0.018751
      9.43318     11.41931      9.27424         0.005856     -0.013092     -0.017957
     11.17089     10.08596     11.20862         0.000478     -0.003625     -0.018634
     10.78529      8.42041      8.15803        -0.002550     -0.005402      0.000140
      8.01877      8.65481     10.88428        -0.006726     -0.005752      0.002096
      9.86852      6.77371     10.15146        -0.003469     -0.003678      0.004432
      8.07032      8.11473      8.19949        -0.010072     -0.004700     -0.005125
     10.86513     11.27773      7.96452         0.000426      0.004673      0.003980
      8.00021     11.50182     10.58801        -0.001058      0.004468      0.002640
      8.16184     11.64148      7.87080        -0.003510     -0.000467     -0.001265
      9.95019     13.20850      9.68155        -0.004061      0.009349     -0.001372
     12.55292      9.92499      9.84743         0.002456     -0.000298      0.004106
      9.73971     10.27031     12.51291         0.002501      0.003440      0.011488
     12.06612     11.59334     11.95740         0.001788      0.001330      0.002838
     11.92095      8.63024     12.18366         0.001489      0.001266      0.004189
     11.54748      8.22381      7.30796        -0.002276     -0.001575      0.002877
      7.14896      8.59681     11.64735         0.000811     -0.006135      0.001577
     10.13536      5.70650     10.51857        -0.000737     -0.001548     -0.006388
      7.26998      7.83878      7.40684         0.003894      0.005361      0.005965
     11.65402     11.33233      7.11779        -0.000288      0.003323      0.001971
      7.09585     11.68679     11.28805         0.000905      0.002044      0.003325
      7.39603     11.81039      7.01629         0.006306      0.003608      0.006743
     10.24508     14.30659      9.91006        -0.003754     -0.001400     -0.003303
     13.48117      9.83843      9.15966        -0.001718     -0.001663      0.006288
      9.00596     10.38919     13.40169         0.001541      0.003967      0.001484
     12.63337     12.48466     12.43570        -0.002027      0.001149      0.000212
     12.38985      7.76205     12.79284         0.005532      0.001193      0.006446
 -----------------------------------------------------------------------------------
    total drift:                                0.004823     -0.000070     -0.007896


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53549363 eV

  energy  without entropy=     -215.53549363  energy(sigma->0) =     -215.53549363
 
 d Force = 0.2182508E-04[-0.757E-06, 0.444E-04]  d Energy = 0.3804299E-04-0.162E-04
 d Force =-0.1247680E+00[-0.125E+00,-0.125E+00]  d Ewald  =-0.1247680E+00 0.264E-07


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


    POTLOK:  cpu time    0.7688: real time    0.7723


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




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


    WAVPRE:  cpu time    0.3390: real time    0.3411
    FEWALD:  cpu time    0.0005: real time    0.0005
    ORTHCH:  cpu time    0.3327: real time    0.3336
     LOOP+:  cpu time   16.8999: real time   16.9606


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


    POTLOK:  cpu time    0.7669: real time    0.7726
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    4.3719: real time    4.3826
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4387: real time    0.4398
    MIXING:  cpu time    0.0210: real time    0.0210
    --------------------------------------------
      LOOP:  cpu time    5.6016: real time    5.6190

 eigenvalue-minimisations  :   228
 total energy-change (2. order) :-0.4133205E-04  (-0.4555351E-04)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5706231 magnetization 

 Broyden mixing:
  rms(total) = 0.11232E-02    rms(broyden)= 0.11231E-02
  rms(prec ) = 0.11489E-02
  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   =    -33038.26941844
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39052593
  PAW double counting   =     16384.80290015   -16388.20422228
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.50560849
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53550170 eV

  energy without entropy =     -215.53550170  energy(sigma->0) =     -215.53550170


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




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


    POTLOK:  cpu time    0.7684: real time    0.7738
    SETDIJ:  cpu time    0.0033: real time    0.0034
    EDDIAG:  cpu time    0.7356: real time    0.7374
  RMM-DIIS:  cpu time    2.3404: real time    2.3461
    ORTHCH:  cpu time    0.0190: real time    0.0191
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    3.8669: real time    3.8799

 eigenvalue-minimisations  :   113
 total energy-change (2. order) :-0.3352179E-05  (-0.2616616E-05)
 number of electron     162.0000015 magnetization 
 augmentation part       23.5706231 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        16.83869262
  Ewald energy   TEWEN  =     22480.85193591
  -Hartree energ DENC   =    -33038.28662993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       663.39114799
  PAW double counting   =     16385.28302584   -16388.68599572
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =     -2909.48737466
  atomic energy  EATOM  =     12574.55969290
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -215.53550505 eV

  energy without entropy =     -215.53550505  energy(sigma->0) =     -215.53550505


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




 average (electrostatic) potential at core
  the test charge radii are     1.1008  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -85.2795       2 -85.2720       3 -85.2756       4 -62.1602       5 -62.1581
       6 -62.2173       7 -62.2196       8 -62.1565       9 -62.1530      10 -62.2124
      11 -62.2147      12 -62.1578      13 -62.1581      14 -62.2095      15 -62.2177
      16 -82.9723      17 -82.9713      18 -82.9358      19 -82.9372      20 -82.9665
      21 -82.9674      22 -82.9306      23 -82.9327      24 -82.9734      25 -82.9678
      26 -82.9292      27 -82.9348
 
 
 
 E-fermi :  -6.0189     XC(G=0):  -0.6032     alpha+bet : -0.3388


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -48.4893      2.00000
      2     -48.4739      2.00000
      3     -48.4713      2.00000
      4     -48.3148      2.00000
      5     -48.3116      2.00000
      6     -48.2558      2.00000
      7     -48.1899      2.00000
      8     -48.0607      2.00000
      9     -48.0512      2.00000
     10     -28.8826      2.00000
     11     -28.8773      2.00000
     12     -28.7728      2.00000
     13     -28.7696      2.00000
     14     -28.7647      2.00000
     15     -28.7616      2.00000
     16     -28.7441      2.00000
     17     -28.7399      2.00000
     18     -28.7363      2.00000
     19     -28.7304      2.00000
     20     -28.7285      2.00000
     21     -28.7262      2.00000
     22     -15.3671      2.00000
     23     -14.8579      2.00000
     24     -14.8550      2.00000
     25     -14.3890      2.00000
     26     -14.2679      2.00000
     27     -14.2640      2.00000
     28     -14.2607      2.00000
     29     -14.2088      2.00000
     30     -14.2065      2.00000
     31     -14.1852      2.00000
     32     -13.8728      2.00000
     33     -13.8698      2.00000
     34     -12.4632      2.00000
     35     -12.4460      2.00000
     36     -12.2828      2.00000
     37     -12.2810      2.00000
     38     -12.1525      2.00000
     39     -12.1495      2.00000
     40     -12.1464      2.00000
     41     -11.9676      2.00000
     42     -11.9398      2.00000
     43     -11.9343      2.00000
     44     -11.8224      2.00000
     45     -11.8201      2.00000
     46     -11.7694      2.00000
     47     -11.7673      2.00000
     48     -11.7595      2.00000
     49     -11.7450      2.00000
     50     -11.7105      2.00000
     51     -11.6780      2.00000
     52     -11.6763      2.00000
     53     -11.6504      2.00000
     54     -11.5894      2.00000
     55     -11.5791      2.00000
     56     -11.3572      2.00000
     57     -11.3542      2.00000
     58     -11.3358      2.00000
     59     -11.3183      2.00000
     60     -11.2418      2.00000
     61     -11.0920      2.00000
     62     -11.0724      2.00000
     63     -11.0378      2.00000
     64     -11.0367      2.00000
     65     -10.9308      2.00000
     66     -10.9261      2.00000
     67     -10.6712      2.00000
     68      -9.9772      2.00000
     69      -9.9673      2.00000
     70      -8.2206      2.00000
     71      -8.0978      2.00000
     72      -7.9814      2.00000
     73      -7.9706      2.00000
     74      -7.4814      2.00000
     75      -7.2174      2.00000
     76      -7.2077      2.00000
     77      -7.0223      2.00000
     78      -7.0193      2.00000
     79      -6.1561      2.00000
     80      -6.1457      2.00000
     81      -6.1169      2.00000
     82      -3.4006      0.00000
     83      -2.8172      0.00000
     84      -2.8112      0.00000
     85      -2.5882      0.00000
     86      -2.2446      0.00000
     87      -2.2092      0.00000
     88      -2.2070      0.00000
     89      -2.0757      0.00000
     90      -1.9622      0.00000
     91      -1.9577      0.00000
     92      -1.8713      0.00000
     93      -1.8602      0.00000
     94      -1.7965      0.00000
     95      -1.7362      0.00000
     96      -1.7290      0.00000
     97      -1.6574      0.00000
     98      -1.6545      0.00000
     99      -1.5662      0.00000
    100      -1.4441      0.00000
    101      -1.2793      0.00000
    102      -1.1861      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-34.549   0.011   0.018  12.898  -0.008  -0.013  -0.006  -0.006
  0.011 -34.617   0.034  -0.008  12.946  -0.024   0.001  -0.001
  0.018   0.034 -34.613  -0.013  -0.024  12.943  -0.002   0.001
 12.898  -0.008  -0.013   3.519   0.002   0.004   0.000   0.001
 -0.008  12.946  -0.024   0.002   3.503   0.008  -0.001  -0.004
 -0.013  -0.024  12.943   0.004   0.008   3.504  -0.004  -0.001
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.272   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.280
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.023  -0.008
  0.001   0.003   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.005   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.006   0.001  -0.002   0.000  -0.001  -0.004  -7.472   0.009
 -0.006  -0.001   0.001   0.001  -0.004  -0.001   0.009  -7.480
  0.002   0.002   0.003   0.002  -0.002  -0.000  -0.022  -0.008
  0.001   0.002   0.003  -0.001  -0.003  -0.002  -0.007   0.007
  0.002   0.004   0.003   0.004  -0.002  -0.003  -0.015  -0.032
 -0.011  -0.003  -0.004   0.001   0.000   0.000  -0.010  -0.006
 -0.022  -0.007  -0.009   0.002   0.001   0.001  -0.018  -0.011
 total augmentation occupancy for first ion, spin component:           1
  1.993  -0.000  -0.000  -0.033  -0.000   0.000  -0.009  -0.017  -0.025   0.014  -0.047   0.008   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  -0.013  -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   0.034   0.033  -0.032  -0.014  -0.007  -0.031  -0.029
 -0.033  -0.000   0.000   0.236  -0.008  -0.014  -0.288  -0.402  -0.241   0.307  -0.491   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  -0.505  -0.402
 -0.009   0.015   0.035  -0.288   0.284   0.240   2.159   1.043   0.583   0.958   1.217  -1.932  -1.226  -0.824  -1.260  -1.536
 -0.017   0.040   0.015  -0.402   0.305   0.280   1.043   2.620   0.994   0.147   1.886  -1.225  -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   0.034   0.307   0.488   0.507   0.958   0.147  -0.653   8.272  -1.269  -1.270  -0.175   0.968 -10.164   1.853
 -0.047   0.026   0.033  -0.491   0.444   0.394   1.217   1.886   1.819  -1.269   4.653  -1.532  -2.475  -2.258   1.844  -5.224
  0.008  -0.013  -0.032   0.270  -0.277  -0.270  -1.932  -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  -0.505  -1.260  -0.167   0.962 -10.164   1.844   1.488   0.172  -1.217  13.031  -2.316
  0.042  -0.024  -0.029   0.512  -0.436  -0.402  -1.536  -2.480  -2.258   1.853  -5.224   1.760   2.913   2.581  -2.316   7.046
  0.005   0.003   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   0.001   0.019   0.006   0.008  -0.057  -0.061   0.022   0.072   0.022  -0.006   0.009   0.027  -0.094   0.047


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


 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   16        1.612   3.534   0.000   5.145
   17        1.612   3.534   0.000   5.146
   18        1.612   3.530   0.000   5.142
   19        1.612   3.530   0.000   5.142
   20        1.612   3.534   0.000   5.146
   21        1.612   3.534   0.000   5.145
   22        1.612   3.530   0.000   5.142
   23        1.612   3.530   0.000   5.142
   24        1.612   3.534   0.000   5.145
   25        1.612   3.534   0.000   5.146
   26        1.612   3.530   0.000   5.142
   27        1.612   3.530   0.000   5.142
--------------------------------------------------
tot         32.146  80.460  18.324 130.930
 
    CHARGE:  cpu time    0.4345: real time    0.4356
    FORLOC:  cpu time    0.1457: real time    0.1461
    FORNL :  cpu time    0.7889: real time    0.7908
    STRESS:  cpu time    2.8357: real time    2.8426
    FORCOR:  cpu time    0.9373: real time    0.9396
    FORHAR:  cpu time    0.3184: real time    0.3192
    MIXING:  cpu time    0.0205: real time    0.0205
    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    7864.51311  7906.09172  6710.23590    47.99077   -19.46479   404.80337
  Hartree 11250.64148 11643.49496 10144.28246    73.17335   -57.66312   725.36115
  E(xc)    -741.38207  -743.56506  -741.59263    -0.17269     0.22510    -2.04125
  Local  -21224.54582-21724.21684-18970.09976  -126.31802    83.85328 -1191.05207
  n-local  -353.30451  -347.00540  -352.76703     0.53161    -0.60421     6.07183
  augment   305.53800   311.35685   306.13174     0.45450    -0.61072     5.34863
  Kinetic  2880.92545  2936.27693  2886.21200     4.35065    -5.73133    51.55286
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.77566    -0.72814    -0.75863     0.01018     0.00421     0.04452
  in kB      -0.14434    -0.13550    -0.14117     0.00189     0.00078     0.00828
  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 0.695E+00   -.799E-02 -.656E-02 -.131E-02
   0.227E+03 -.565E+03 0.293E+03   -.228E+03 0.567E+03 -.294E+03   0.778E+00 -.208E+01 0.103E+01   -.339E-02 0.706E-02 0.603E-04
   -.467E+03 -.396E+02 -.485E+03   0.469E+03 0.396E+02 0.487E+03   -.166E+01 -.550E-01 -.177E+01   0.668E-03 0.196E-02 0.582E-02
   -.701E+02 0.161E+03 0.180E+03   0.585E+02 -.158E+03 -.167E+03   0.116E+02 -.305E+01 -.130E+02   0.176E-02 -.600E-03 -.258E-02
   0.192E+03 0.140E+03 -.814E+02   -.179E+03 -.139E+03 0.698E+02   -.133E+02 -.969E+00 0.117E+02   -.124E-02 0.443E-03 0.613E-03
   0.100E+02 0.261E+03 -.121E+02   -.138E+02 -.246E+03 0.701E+01   0.372E+01 -.152E+02 0.514E+01   -.266E-04 -.169E-02 0.174E-03
   0.157E+03 0.149E+03 0.149E+03   -.146E+03 -.145E+03 -.137E+03   -.113E+02 -.402E+01 -.112E+02   -.129E-02 -.766E-03 -.129E-02
   -.786E+02 -.132E+03 0.200E+03   0.666E+02 0.131E+03 -.187E+03   0.120E+02 0.911E+00 -.130E+02   0.664E-03 0.549E-03 -.198E-02
   0.192E+03 -.153E+03 -.518E+02   -.178E+03 0.150E+03 0.412E+02   -.139E+02 0.288E+01 0.106E+02   -.764E-03 0.211E-03 -.426E-03
   0.149E+03 -.129E+03 0.174E+03   -.138E+03 0.127E+03 -.162E+03   -.108E+02 0.251E+01 -.121E+02   -.371E-03 0.461E-03 -.325E-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   0.856E-04 -.482E-03 -.758E-04
   -.250E+03 0.694E+01 0.558E+01   0.235E+03 -.561E+01 0.488E+01   0.143E+02 -.133E+01 -.105E+02   0.115E-02 0.391E-03 -.965E-03
   0.160E+02 -.268E+02 -.251E+03   -.478E+01 0.250E+02 0.237E+03   -.112E+02 0.189E+01 0.136E+02   -.556E-03 -.268E-03 -.439E-03
   -.164E+03 -.131E+03 -.157E+03   0.155E+03 0.119E+03 0.150E+03   0.812E+01 0.125E+02 0.686E+01   0.810E-04 0.107E-03 -.958E-04
   -.158E+03 0.112E+03 -.181E+03   0.151E+03 -.992E+02 0.172E+03   0.667E+01 -.123E+02 0.868E+01   0.153E-03 -.852E-03 0.141E-03
   -.343E+03 0.284E+03 0.522E+03   0.383E+03 -.294E+03 -.567E+03   -.401E+02 0.104E+02 0.447E+02   0.180E-02 -.125E-02 -.514E-02
   0.542E+03 0.210E+03 -.361E+03   -.587E+03 -.213E+03 0.401E+03   0.457E+02 0.306E+01 -.401E+02   -.449E-02 0.296E-02 -.120E-03
   -.718E+02 0.623E+03 -.129E+03   0.858E+02 -.679E+03 0.148E+03   -.140E+02 0.557E+02 -.192E+02   0.168E-03 -.223E-02 0.415E-02
   0.424E+03 0.254E+03 0.414E+03   -.466E+03 -.268E+03 -.456E+03   0.418E+02 0.144E+02 0.414E+02   -.392E-02 -.467E-02 -.519E-02
   -.363E+03 -.198E+03 0.547E+03   0.404E+03 0.201E+03 -.592E+03   -.414E+02 -.289E+01 0.445E+02   0.927E-03 -.748E-03 -.420E-02
   0.554E+03 -.267E+03 -.298E+03   -.601E+03 0.277E+03 0.335E+03   0.475E+02 -.976E+01 -.368E+02   -.370E-02 -.371E-03 -.201E-02
   0.404E+03 -.198E+03 0.462E+03   -.444E+03 0.207E+03 -.507E+03   0.400E+02 -.875E+01 0.446E+02   -.477E-02 -.207E-02 -.532E-02
   -.883E+02 -.632E+03 -.435E+02   0.104E+03 0.689E+03 0.554E+02   -.154E+02 -.573E+02 -.120E+02   0.191E-02 0.322E-02 0.919E-03
   -.638E+03 0.385E+02 0.232E+03   0.687E+03 -.430E+02 -.269E+03   -.488E+02 0.453E+01 0.361E+02   0.290E-02 0.131E-02 -.499E-02
   0.260E+03 -.760E+02 -.630E+03   -.299E+03 0.822E+02 0.677E+03   0.385E+02 -.622E+01 -.467E+02   -.213E-02 -.180E-02 0.200E-02
   -.360E+03 -.423E+03 -.326E+03   0.390E+03 0.470E+03 0.351E+03   -.296E+02 -.465E+02 -.249E+02   0.213E-02 0.832E-03 0.277E-03
   -.323E+03 0.398E+03 -.396E+03   0.348E+03 -.443E+03 0.428E+03   -.244E+02 0.454E+02 -.318E+02   -.248E-02 -.306E-02 -.296E-02
 -----------------------------------------------------------------------------------------------
   0.210E+00 -.142E+01 0.301E+00   0.398E-12 0.284E-12 0.227E-12   -.186E+00 0.143E+01 -.266E+00   -.227E-01 -.793E-02 -.253E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      9.39288      8.50637      9.51471        -0.001909     -0.002340     -0.005756
      9.43321     11.41925      9.27415         0.001039     -0.001933     -0.004941
     11.17089     10.08594     11.20853         0.001091     -0.000711     -0.002212
     10.78527      8.42036      8.15802        -0.002931     -0.004614     -0.000126
      8.01872      8.65475     10.88428        -0.000988     -0.005120     -0.003775
      9.86849      6.77369     10.15149        -0.004189      0.001701      0.001091
      8.07026      8.11469      8.19945        -0.000445     -0.001747      0.002468
     10.86514     11.27777      7.96453         0.001190      0.003689      0.002226
      8.00020     11.50185     10.58801         0.002094      0.003171     -0.000980
      8.16183     11.64147      7.87079         0.002347     -0.002341      0.003679
      9.95015     13.20856      9.68152        -0.006469     -0.000624     -0.004791
     12.55294      9.92499      9.84746        -0.000026     -0.000373      0.004168
      9.73974     10.27033     12.51300         0.006450      0.002433      0.005133
     12.06613     11.59334     11.95741        -0.000504     -0.002457     -0.000415
     11.92096      8.63025     12.18368         0.001365      0.001477      0.002592
     11.54747      8.22380      7.30798         0.000949     -0.001988     -0.001246
      7.14898      8.59676     11.64736        -0.000793     -0.006562      0.002234
     10.13536      5.70649     10.51851        -0.000271     -0.003841     -0.006239
      7.27000      7.83882      7.40687        -0.005515      0.002347     -0.004051
     11.65402     11.33235      7.11781         0.001211      0.002800     -0.000156
      7.09587     11.68680     11.28807         0.000977      0.001947      0.002277
      7.39607     11.81042      7.01634         0.001601      0.004571      0.000535
     10.24505     14.30657      9.91004        -0.002273      0.003337     -0.002863
     13.48117      9.83841      9.15970         0.002305     -0.002075      0.002307
      9.00598     10.38922     13.40169        -0.000588      0.003968      0.003804
     12.63335     12.48466     12.43570        -0.000905      0.001812      0.000009
     12.38988      7.76207     12.79289         0.005185      0.003470      0.005027
 -----------------------------------------------------------------------------------
    total drift:                                0.002116      0.003977      0.009944


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -215.53550505 eV

  energy  without entropy=     -215.53550505  energy(sigma->0) =     -215.53550505
 
 d Force = 0.9864779E-05[ 0.520E-05, 0.145E-04]  d Energy = 0.1142536E-04-0.156E-05
 d Force =-0.5730403E-01[-0.573E-01,-0.573E-01]  d Ewald  =-0.5730403E-01-0.251E-09


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


    POTLOK:  cpu time    0.7721: real time    0.7740


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000011  1 .order   -0.000010   -0.000015   -0.000005
  (g-gl).g = 0.140E-04      g.g   = 0.485E-04  gl.gl    = 0.129E-03
 g(Force)  = 0.485E-04   g(Stress)= 0.000E+00 ortho     =-0.140E-05
 gamma     =   0.10815
 trial     =   0.30047
 opt step  =   0.46806  (harmonic =   0.46806) maximal distance =0.00013115
 next E    =  -215.535505   (d E  =  -0.00001)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time   15.7336: real time   15.8395
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion       s       p       d       tot
------------------------------------------
    1        0.395   6.477   6.108  12.980
    2        0.395   6.476   6.108  12.979
    3        0.396   6.477   6.108  12.981
    4        0.972   1.553   0.000   2.525
    5        0.972   1.553   0.000   2.525
    6        0.964   1.555   0.000   2.520
    7        0.964   1.555   0.000   2.520
    8        0.972   1.553   0.000   2.525
    9        0.972   1.553   0.000   2.525
   10        0.964   1.555   0.000   2.519
   11        0.964   1.555   0.000   2.519
   12        0.972   1.553   0.000   2.525
   13        0.972   1.553   0.000   2.524
   14        0.964   1.555   0.000   2.520
   15        0.965   1.555   0.000   2.519
   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
 

 total amount of memory used by VASP MPI-rank0   203303. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      20684. kBytes
   fftplans  :      50190. kBytes
   grid      :      95872. kBytes
   one-center:         38. kBytes
   wavefun   :       6519. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      232.768
                            User time (sec):      225.670
                          System time (sec):        7.098
                         Elapsed time (sec):      233.621
  
                   Maximum memory used (kb):      367916.
                   Average memory used (kb):           0.
  
                          Minor page faults:        92622
                          Major page faults:            8
                 Voluntary context switches:          664
