 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.20  10:43:50
 running  400 mpi-ranks, on   10 nodes
 distrk:  each k-point on  400 cores,    1 groups
 distr:  one band on NCORE=  40 cores,   10 groups


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


 INCAR:
   ISTART = 1
   ICHARG = 0
   SYSTEM = template_dft_relaxation
   PREC = Normal
   ALGO = All
   METAGGA = R2SCAN
   LUSE_VDW = .TRUE.
   BPARAM = 11.95
   CPARAM = 0.0093
   LASPH = .TRUE.
   SYMPREC = 1e-7
   ENCUT = 600
   NELM = 200
   NELMDL = 5
   EDIFF = 1e-7
   TIME = 0.01
   EDIFFG = -0.03
   NSW = 15
   IBRION = 2
   ISIF = 3
   ISMEAR = 0
   SIGMA = 0.05
   ISPIN = 2
   NCORE = 40
   LREAL = AUTO
   LWAVE = .TRUE.

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
 POTCAR:    PAW_PBE P_GW 19Mar2012                
 POTCAR:    PAW_PBE O_GW 19Mar2012                
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Cu_sv_GW 05Dec2013            
   VRHFIN =Cu: d10 p1                                                                               
   LEXCH  = PE                                                                                      
   EATOM  =  5382.7943 eV,  395.6242 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Cu_sv_GW 05Dec2013                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   63.546; ZVAL   =   19.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.100; RWIGS  =    1.111    wigner-seitz radius (au A)                               
   ENMAX  =  391.688; ENMIN  =  293.766 eV                                                          
   RCLOC  =    1.304    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  982.892                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.025    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -8850.2467   2.0000                                                             
     2  0  0.50     -1062.3498   2.0000                                                             
     2  1  1.50      -916.8226   6.0000                                                             
     3  0  0.50      -114.6929   2.0000                                                             
     4  0  0.50        -4.6097   1.0000                                                             
     3  1  1.50       -72.1325   6.0000                                                             
     3  1  1.50       -76.2144   0.0000                                                             
     3  2  2.50        -5.0394  10.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -114.6929173     23  1.330                                                                 
     0     -4.6097111     23  1.700                                                                 
     0    204.0873900     23  1.330                                                                 
     1    -72.1324964     23  1.650                                                                 
     1    -76.2143949     23  1.650                                                                 
     1    136.0582600     23  1.650                                                                 
     2     -5.0393943     23  1.900                                                                 
     2     27.2116520     23  1.900                                                                 
     2    136.0582600     23  1.900                                                                 
     3     27.2116520     23  1.900                                                                 
     3    136.0582600     23  1.900                                                                 
  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=           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
  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=           2  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
  non local Contribution for L=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =          11
   number of lm-projection operators is LMMAX =          41
 
 POTCAR:    PAW_PBE Si_sv_GW 29Sep2009            
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2779.1055 eV,  204.2585 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si_sv_GW 29Sep2009                                                              
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   28.085; ZVAL   =   12.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  547.578; ENMIN  =  410.683 eV                                                          
   RCLOC  =    1.712    cutoff for local pot                                                        
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1153.827                                                                                
   RMAX   =    1.635    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.645    radius for radial grids                                                     
   RDEPT  =    1.500    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     2  1  1.50       -97.9619   0.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  0  0.50      -141.5006   0.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
     4  3  2.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     1    -95.5545942     23  1.400                                                                 
     1    -97.9619472     23  1.400                                                                 
     1     -4.0811372     23  1.400                                                                 
     0   -139.4969013     23  1.100                                                                 
     0   -141.5005904     23  1.100                                                                 
     0    -10.8127223     23  1.400                                                                 
     2     -1.3605826     23  1.600                                                                 
     2     81.6349560     23  1.600                                                                 
     3     -1.3605826     23  1.600                                                                 
  local pseudopotential read in
  kinetic energy density of atom 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=           1  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
  non local Contribution for L=           0  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=           3  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           9
   number of lm-projection operators is LMMAX =          29
 
 POTCAR:    PAW_PBE Al_sv_GW 2Feb2008             
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =  2216.7599 eV,  162.9273 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al_sv_GW 2Feb2008                                                               
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.000    partial core radius                                                         
   POMASS =   26.982; ZVAL   =   11.000    mass and valenz                                          
   RCORE  =    1.700    outmost cutoff radius                                                       
   RWIGS  =    2.000; RWIGS  =    1.058    wigner-seitz radius (au A)                               
   ENMAX  =  411.109; ENMIN  =  308.331 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  707.732                                                                                
   RMAX   =    1.734    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.730    radius for radial grids                                                     
   RDEPT  =    1.600    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    9 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  0  0.50      -106.1254   0.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     2  1  1.50       -68.0291   0.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
     4  3  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0   -108.1629450     23  1.300                                                                 
     0   -106.1254428     23  1.300                                                                 
     0     -7.7528455     23  1.700                                                                 
     1    -69.6401625     23  1.600                                                                 
     1    -68.0291300     23  1.600                                                                 
     1     -2.7120682     23  1.700                                                                 
     2     -5.4423304     23  1.700                                                                 
     2     81.6349560     23  1.700                                                                 
     3     13.6058260     23  1.700                                                                 
  local pseudopotential 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=           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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 POTCAR:    PAW_PBE P_GW 19Mar2012                
   VRHFIN =P : s2p3                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   176.0430 eV,   12.9388 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE P_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.400    partial core radius                                                         
   POMASS =   30.974; ZVAL   =    5.000    mass and valenz                                          
   RCORE  =    2.000    outmost cutoff radius                                                       
   RWIGS  =    1.900; RWIGS  =    1.005    wigner-seitz radius (au A)                               
   ENMAX  =  255.040; ENMIN  =  191.280 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  499.732                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    2.047    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    2.059    radius for radial grids                                                     
   RDEPT  =    1.900    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    7 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -2084.0982   2.0000                                                             
     2  0  0.50      -173.9859   2.0000                                                             
     2  1  1.50      -124.4865   6.0000                                                             
     3  0  0.50       -13.9692   2.0000                                                             
     3  1  0.50        -5.5067   3.0000                                                             
     3  2  1.50        -6.8029   0.0000                                                             
     4  3  2.50        -1.3606   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -13.9691528     23  1.900                                                                 
     0    102.0436950     23  1.900                                                                 
     1     -5.5066939     23  1.900                                                                 
     1    102.0436950     23  1.900                                                                 
     2     -8.1634956     23  2.000                                                                 
     2     81.6349560     23  2.000                                                                 
     3     27.2116520     23  2.000                                                                 
  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
  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
    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 O_GW 19Mar2012                
   VRHFIN =O: s2p4                                                                                  
   LEXCH  = PE                                                                                      
   EATOM  =   432.3788 eV,   31.7789 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE O_GW 19Mar2012                                                                  
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    0.800    partial core radius                                                         
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                                          
   RCORE  =    1.600    outmost cutoff radius                                                       
   RWIGS  =    1.600; RWIGS  =    0.847    wigner-seitz radius (au A)                               
   ENMAX  =  434.431; ENMIN  =  325.824 eV                                                          
   ICORE  =        3    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   = 1139.609                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.629    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.652    radius for radial grids                                                     
   RDEPT  =    1.200    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    5 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                                                             
     4  3  2.50        -9.5241   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -23.9615316     23  1.150                                                                 
     0    -25.3221142     23  1.150                                                                 
     0    244.9048680     23  1.300                                                                 
     1     -9.0304908     23  1.500                                                                 
     1     -6.9258396     23  1.500                                                                 
     1    122.4524340     23  1.500                                                                 
     2     13.6058260     23  1.500                                                                 
     2    190.4815640     23  1.600                                                                 
     3     54.4233040     23  1.400                                                                 
  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=           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
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           8
   number of lm-projection operators is LMMAX =          22
 
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 19.84
 optimisation between [QCUT,QGAM] = [ 12.50, 25.00] = [ 43.76,175.03] Ry 
 Optimized for a Real-space Cutoff    1.31 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.501     1.929    0.62E-05    0.29E-05    0.96E-07
   0     10    12.501    14.662    0.26E-04    0.92E-06    0.15E-06
   0     10    12.501     1.372    0.25E-04    0.44E-05    0.48E-06
   1      9    12.501    11.888    0.42E-04    0.13E-03    0.34E-06
   1      9    12.501    14.079    0.31E-04    0.12E-03    0.60E-06
   1      9    12.501     3.753    0.89E-04    0.17E-04    0.70E-06
   2      9    12.501    18.366    0.31E-03    0.36E-03    0.47E-06
   2      9    12.501     8.394    0.16E-03    0.24E-03    0.33E-06
   2      9    12.501     7.524    0.35E-03    0.39E-03    0.51E-06
   3      8    12.501     8.922    0.33E-03    0.18E-03    0.57E-06
   3      8    12.501     2.546    0.27E-03    0.18E-03    0.48E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.27 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   1      9    12.519    64.264    0.17E-03    0.13E-03    0.94E-06
   1      9    12.519    75.113    0.16E-03    0.13E-03    0.92E-06
   1      9    12.519    30.192    0.12E-03    0.12E-03    0.81E-06
   0     10    12.519    27.387    0.33E-03    0.36E-03    0.19E-05
   0     10    12.519    29.978    0.32E-03    0.35E-03    0.19E-05
   0     10    12.519     9.946    0.13E-03    0.14E-03    0.80E-06
   2      9    12.519     4.598    0.55E-04    0.21E-03    0.36E-06
   2      9    12.519     2.650    0.41E-04    0.17E-03    0.35E-06
   3      8    12.519     3.542    0.74E-04    0.11E-04    0.20E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 22.11
 optimisation between [QCUT,QGAM] = [ 12.38, 24.98] = [ 42.93,174.79] Ry 
 Optimized for a Real-space Cutoff    1.16 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.381   251.275    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381   237.878    0.65E-04    0.33E-03    0.51E-06
   0      9    12.381    52.300    0.66E-04    0.34E-03    0.52E-06
   1      8    12.381    94.890    0.27E-03    0.74E-04    0.53E-06
   1      8    12.381    80.208    0.26E-03    0.68E-04    0.52E-06
   1      8    12.381    35.961    0.27E-03    0.12E-03    0.56E-06
   2      8    12.381     3.190    0.31E-03    0.83E-04    0.30E-06
   2      8    12.381     1.966    0.26E-03    0.12E-03    0.23E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 18.90
 optimisation between [QCUT,QGAM] = [ 12.47, 24.94] = [ 43.56,174.24] Ry 
 Optimized for a Real-space Cutoff    1.20 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0      9    12.472     8.355    0.38E-04    0.60E-04    0.46E-07
   0      9    12.472     1.401    0.68E-04    0.14E-03    0.11E-06
   1      8    12.472     4.747    0.19E-03    0.15E-03    0.72E-07
   1      8    12.472     2.025    0.21E-03    0.18E-03    0.84E-07
   2      8    12.472     3.169    0.26E-03    0.41E-04    0.58E-07
   2      8    12.472     3.441    0.12E-03    0.48E-04    0.10E-06
 Optimization of the real space projectors (new method)

 maximal supplied QI-value         = 23.62
 optimisation between [QCUT,QGAM] = [ 12.52, 25.04] = [ 43.89,175.56] Ry 
 Optimized for a Real-space Cutoff    1.35 Angstroem

   l    n(q)    QCUT    max X(q) W(low)/X(q) W(high)/X(q)  e(spline) 
   0     10    12.519   116.464    0.13E-03    0.15E-03    0.46E-05
   0     10    12.519   116.329    0.13E-03    0.15E-03    0.44E-05
   0     10    12.519     0.942    0.35E-04    0.90E-04    0.23E-05
   1     10    12.519   133.003    0.28E-03    0.77E-04    0.26E-05
   1     10    12.519   116.443    0.28E-03    0.76E-04    0.26E-05
   1     10    12.519     2.481    0.45E-03    0.95E-04    0.45E-05
   2      9    12.519     2.237    0.21E-04    0.33E-04    0.21E-06
   2      9    12.519     2.497    0.16E-03    0.12E-03    0.32E-06
  PAW_PBE Cu_sv_GW 05Dec2013            :
 energy of atom  1       EATOM=-5382.7943
 kinetic energy error for atom=    0.0624 (will be added to EATOM!!)
  PAW_PBE Si_sv_GW 29Sep2009            :
 energy of atom  2       EATOM=-2779.1055
 kinetic energy error for atom=    0.1156 (will be added to EATOM!!)
  PAW_PBE Al_sv_GW 2Feb2008             :
 energy of atom  3       EATOM=-2216.7599
 kinetic energy error for atom=    0.0374 (will be added to EATOM!!)
  PAW_PBE P_GW 19Mar2012                :
 energy of atom  4       EATOM= -176.0430
 kinetic energy error for atom=    0.0006 (will be added to EATOM!!)
  PAW_PBE O_GW 19Mar2012                :
 energy of atom  5       EATOM= -432.3788
 kinetic energy error for atom=    0.0188 (will be added to EATOM!!)
 
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates

 METAGGA = R2SCAN                                      LMAXTAU =  6    LMIXTAU =  F

 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 4.1, (05/19/21)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Conjugate-Gradient optimizer
 CHAIN: Read ICHAIN            0
 
 POSCAR: output of label_atoms.sh on [CONTCAR_SAP
  positions in direct lattice
  velocities in cartesian coordinates
 


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


 ion  position               nearest neighbor table
   1  0.630  0.738  0.604-  95 1.81  78 1.98  60 2.08 107 2.17   4 2.89
   2  0.108  0.443  0.549-  94 1.59  59 1.61  41 1.62  77 1.65
   3  0.999  0.232  0.101-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.506  0.648  0.432-  78 1.79  42 1.80  60 1.87   1 2.89
   5  0.444  0.332  0.434- 103 1.59  79 1.61  48 1.63  71 1.64
   6  0.335  0.889  0.766-  57 1.59  75 1.62  93 1.63  39 1.63
   7  0.889  0.555  0.223-  69 1.60  83 1.60  55 1.64 109 1.64
   8  0.668  0.117  0.226-  85 1.59  47 1.59 106 1.61  73 1.70
   9  0.988  0.762  0.905-  72 1.59  80 1.61 105 1.61  46 1.63
  10  0.200  0.983  0.895-  57 1.69  46 1.73  98 1.75  82 1.76
  11  0.757  0.738  0.913-  80 1.67  97 1.75  62 1.76  44 1.78
  12  0.002  0.783  0.132-  69 1.70 105 1.70  90 1.73  45 1.83
  13  0.236  0.238  0.109-  74 1.68  54 1.73 108 1.75  67 1.77
  14  0.005  0.224  0.891-  92 1.71  53 1.73  58 1.76  89 1.77
  15  0.890  0.342  0.238-  83 1.70  56 1.71  47 1.74  99 1.81
  16  0.453  0.119  0.201-  85 1.70  64 1.71  96 1.76  49 1.78
  17  0.335  0.437  0.762-  66 1.70  87 1.71  40 1.74 102 1.79
  18  0.664  0.103  0.433- 106 1.71  91 1.75  70 1.77  43 1.78
  19  0.328  0.894  0.555-  93 1.68  86 1.75  61 1.76  51 1.80
  20  0.678  0.565  0.222-  55 1.68  88 1.74 100 1.77  63 1.77
  21  0.557  0.880  0.778-  75 1.67  50 1.74  68 1.77 107 1.84
  22  0.120  0.667  0.768-  72 1.67  39 1.72  76 1.78 101 1.80
  23  0.873  0.543  0.452- 109 1.67  65 1.75  52 1.78  84 1.81
  24  0.113  0.438  0.772-  76 1.49  58 1.52  40 1.52  94 1.58
  25  0.446  0.113  0.431-  96 1.50  61 1.51  43 1.53  79 1.59
  26  0.658  0.547  0.452- 100 1.49  84 1.50  60 1.57  48 1.58
  27  0.099  0.661  0.547- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.451  0.350  0.210-  88 1.51  67 1.51  49 1.51 103 1.59
  29  0.570  0.658  0.794-  62 1.52  87 1.53  50 1.54  95 1.54
  30  0.891  0.331  0.456-  99 1.50  91 1.52  52 1.53  59 1.59
  31  0.224  0.007  0.123-  90 1.51  98 1.51  64 1.53  54 1.54
  32  0.321  0.439  0.539- 102 1.50  42 1.53  71 1.55  77 1.55
  33  0.549  0.876  0.549-  70 1.50  51 1.50 107 1.55  78 1.60
  34  0.243  0.226  0.890-  82 1.51 108 1.53  53 1.53  66 1.54
  35  0.778  0.791  0.133-  45 1.50  97 1.50  63 1.52  81 1.63
  36  0.780  0.982  0.885-  44 1.50  89 1.50  68 1.51 104 1.63
  37  0.790  0.012  0.098-  73 1.49  38 1.51  81 1.56 104 1.57
  38  0.916  0.082  0.094-  37 1.51   3 1.76
  39  0.261  0.751  0.751-   6 1.63  22 1.72
  40  0.229  0.465  0.801-  24 1.52  17 1.74
  41  0.127  0.564  0.510-  27 1.61   2 1.62
  42  0.411  0.564  0.526-  32 1.53   4 1.80
  43  0.563  0.146  0.463-  25 1.53  18 1.78
  44  0.790  0.876  0.872-  36 1.50  11 1.78
  45  0.900  0.833  0.148-  35 1.50  12 1.83
  46  0.056  0.900  0.886-   9 1.63  10 1.73
  47  0.748  0.249  0.250-   8 1.59  15 1.74
  48  0.561  0.425  0.482-  26 1.58   5 1.63
  49  0.472  0.256  0.172-  28 1.51  16 1.78
  50  0.531  0.746  0.817-  29 1.54  21 1.74
  51  0.430  0.848  0.536-  33 1.50  19 1.80
  52  0.858  0.415  0.502-  30 1.53  23 1.78
  53  0.126  0.213  0.886-  34 1.53  14 1.73
  54  0.219  0.113  0.160-  31 1.54  13 1.73
  55  0.779  0.544  0.172-   7 1.64  20 1.68
  56  0.949  0.265  0.189-   3 1.56  15 1.71
  57  0.281  0.932  0.847-   6 1.59  10 1.69
  58  0.023  0.319  0.799-  24 1.52  14 1.76
  59  0.989  0.337  0.518-  30 1.59   2 1.61
  60  0.620  0.633  0.490-  26 1.57   4 1.87   1 2.08
  61  0.357  0.000  0.470-  25 1.51  19 1.76
  62  0.620  0.638  0.882-  29 1.52  11 1.76
  63  0.701  0.706  0.207-  35 1.52  20 1.77
  64  0.330  0.011  0.159-  31 1.53  16 1.71
  65  0.003  0.651  0.489-  27 1.52  23 1.75
  66  0.325  0.326  0.826-  34 1.54  17 1.70
  67  0.342  0.341  0.181-  28 1.51  13 1.77
  68  0.687  0.979  0.828-  36 1.51  21 1.77
  69  0.985  0.686  0.216-   7 1.60  12 1.70
  70  0.636  0.991  0.513-  33 1.50  18 1.77
  71  0.346  0.359  0.474-  32 1.55   5 1.64
  72  0.043  0.704  0.838-   9 1.59  22 1.67
  73  0.732  0.068  0.148-  37 1.49   8 1.70
  74  0.120  0.252  0.118-   3 1.57  13 1.68
  75  0.461  0.921  0.793-   6 1.62  21 1.67
  76  0.085  0.528  0.806-  24 1.49  22 1.78
  77  0.209  0.423  0.502-  32 1.55   2 1.65
  78  0.567  0.780  0.497-  33 1.60   4 1.79   1 1.98
  79  0.418  0.208  0.472-  25 1.59   5 1.61
  80  0.858  0.708  0.879-   9 1.61  11 1.67
  81  0.756  0.898  0.151-  37 1.56  35 1.63
  82  0.242  0.120  0.851-  34 1.51  10 1.76
  83  0.926  0.467  0.182-   7 1.60  15 1.70
  84  0.763  0.568  0.500-  26 1.50  23 1.81
  85  0.560  0.094  0.170-   8 1.59  16 1.70
  86  0.203  0.774  0.525-  27 1.51  19 1.75
  87  0.469  0.549  0.761-  29 1.53  17 1.71
  88  0.545  0.467  0.184-  28 1.51  20 1.74
  89  0.888  0.090  0.867-  36 1.50  14 1.77
  90  0.124  0.903  0.164-  31 1.51  12 1.73
  91  0.796  0.209  0.466-  30 1.52  18 1.75
  92  0.982  0.270  0.999-   3 1.60  14 1.71
  93  0.340  0.949  0.665-   6 1.63  19 1.68
  94  0.119  0.441  0.660-  24 1.58   2 1.59
  95  0.663  0.700  0.717-  29 1.54   1 1.81
  96  0.440  0.119  0.325-  25 1.50  16 1.76
  97  0.737  0.749  0.035-  35 1.50  11 1.75
  98  0.228  0.008  0.016-  31 1.51  10 1.75
  99  0.940  0.364  0.358-  30 1.50  15 1.81
 100  0.661  0.552  0.347-  26 1.49  20 1.77
 101  0.065  0.638  0.650-  27 1.50  22 1.80
 102  0.310  0.400  0.639-  32 1.50  17 1.79
 103  0.448  0.342  0.322-   5 1.59  28 1.59
 104  0.741  0.982  0.996-  37 1.57  36 1.63
 105  1.000  0.744  0.016-   9 1.61  12 1.70
 106  0.644  0.045  0.322-   8 1.61  18 1.71
 107  0.579  0.861  0.651-  33 1.55  21 1.84   1 2.17
 108  0.286  0.254  0.991-  34 1.53  13 1.75
 109  0.853  0.524  0.335-   7 1.64  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.4143205260
 B/A-ratio  =     1.7436088198
 C/A-ratio  =     1.4598124025
 COS(alpha) =     0.0023959163
 COS(beta)  =     0.3568992422
 COS(gamma) =     0.8592224652
  
  Lattice vectors:
  
 A1 = (   6.6914091049, -11.6256091970,   0.1193740514)
 A2 = (  20.3942632666, -11.4470128136,   0.3171248248)
 A3 = (  -6.8098909972, -11.8397685809,  14.0326519392)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The static configuration has the point symmetry C_1 .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 triclinic supercell.


 Subroutine GETGRP returns: Found  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  2 trial point group operations.


The overall configuration has the point symmetry C_1 .


 Subroutine INISYM returns: Found  1 space group operations
 (whereof  1 operations are pure point group operations),
 and found     1 'primitive' translations


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

                                     Primitive cell                                     

  volume of cell :    2264.3285

  direct lattice vectors                    reciprocal lattice vectors
    13.702854162  0.178596383  0.197750773     0.072447554  0.041689449 -0.000929734
    -6.691409105 11.625609197 -0.119374051    -0.001116097  0.085376973  0.000231111
     0.201554059 -0.035563001 14.111028661    -0.001024716  0.000138025  0.070881540

  length of vectors
    13.705444692 13.414320526 14.112512839     0.083591403  0.085384581  0.070889081

  position of ions in fractional coordinates (direct lattice)
     0.630277760  0.738417435  0.604306730
     0.107508311  0.442575140  0.548541354
     0.999179100  0.231714450  0.100947471
     0.506402491  0.648242464  0.432100318
     0.444038083  0.331821519  0.434293619
     0.335020191  0.889110338  0.766099470
     0.889192647  0.555476254  0.223263742
     0.668175034  0.117329406  0.225749682
     0.988342892  0.762230771  0.904822704
     0.199598005  0.982960339  0.895143722
     0.757375173  0.738301802  0.912934573
     0.002160344  0.782685388  0.131833649
     0.235812688  0.237579902  0.109105899
     0.005097368  0.223968636  0.891015735
     0.890486852  0.341940932  0.237945115
     0.453117304  0.118770028  0.200754740
     0.334988696  0.436675113  0.762107572
     0.663861805  0.102595781  0.433477838
     0.328186508  0.894486868  0.555319117
     0.677599909  0.565396325  0.222304447
     0.557452576  0.879732596  0.778382787
     0.119662673  0.666958073  0.767784080
     0.872909288  0.542708836  0.451657363
     0.112703447  0.438261910  0.772055576
     0.445840478  0.113488929  0.430986445
     0.657782283  0.547085202  0.452263104
     0.099100154  0.661339356  0.546725376
     0.451491999  0.350381578  0.209504152
     0.569971715  0.658253644  0.794120272
     0.890994821  0.331128279  0.456331362
     0.223701847  0.007158093  0.122643433
     0.321211542  0.439002798  0.538857578
     0.549073441  0.876381333  0.549448408
     0.243426275  0.226412811  0.889872853
     0.777935228  0.790729212  0.133382932
     0.780052845  0.982231327  0.885177221
     0.790115410  0.012039701  0.097881193
     0.916090153  0.081983714  0.093586641
     0.261222136  0.751218643  0.750530218
     0.229221114  0.464830994  0.801181656
     0.127369412  0.564030317  0.510117766
     0.411482281  0.564184578  0.526014841
     0.563037691  0.145942781  0.463128002
     0.790233290  0.876391194  0.872266266
     0.899819033  0.832821336  0.147628116
     0.055855728  0.899704014  0.886044006
     0.747694131  0.248545935  0.249627587
     0.560942062  0.425313238  0.482198836
     0.472124005  0.255627454  0.172167523
     0.530703225  0.745720677  0.816593901
     0.430134813  0.848309992  0.535676497
     0.857896113  0.415135709  0.501637091
     0.125766798  0.212666076  0.885639835
     0.218911148  0.113189376  0.159628358
     0.778686024  0.544087521  0.172005262
     0.948799351  0.265439348  0.188660840
     0.280965268  0.931878262  0.846795235
     0.023139252  0.318737855  0.798787400
     0.988860146  0.336876857  0.518289240
     0.619697997  0.633483667  0.490290636
     0.357371362  0.000389403  0.470107914
     0.619752787  0.638082870  0.881853986
     0.700822447  0.706301548  0.207346468
     0.329948724  0.011253199  0.158563951
     0.003055649  0.650823137  0.488582265
     0.325037158  0.325644978  0.826314749
     0.342287725  0.341004430  0.180702854
     0.686588288  0.979088962  0.828406413
     0.985410875  0.685806747  0.215641564
     0.636153083  0.990945627  0.513142921
     0.345744999  0.359077257  0.473639672
     0.042590355  0.703967798  0.838498467
     0.731932843  0.067648852  0.148317477
     0.120368574  0.251532394  0.117838894
     0.461315035  0.920988506  0.792575050
     0.085248413  0.527755373  0.806336027
     0.208657089  0.422668281  0.502025242
     0.566542294  0.779582530  0.497101208
     0.417695721  0.208223691  0.472359126
     0.858227188  0.708468519  0.879156613
     0.755510502  0.898130114  0.150814151
     0.242109043  0.120285020  0.850901267
     0.925977982  0.466584269  0.181865485
     0.762958652  0.567554140  0.499531581
     0.560214701  0.094316458  0.169991835
     0.202664168  0.773596946  0.525027978
     0.468663367  0.548635647  0.760846924
     0.544992561  0.467477261  0.183981053
     0.888201814  0.089891682  0.866675093
     0.124176456  0.903487011  0.163963154
     0.796458445  0.209232536  0.466278930
     0.982031486  0.269596318  0.998729368
     0.340276877  0.949320475  0.665177240
     0.118586377  0.440942063  0.660366094
     0.662557436  0.700111295  0.716517678
     0.440015832  0.118795367  0.325422602
     0.737482238  0.748872611  0.035177729
     0.227912278  0.007651550  0.015710686
     0.939866257  0.364183061  0.357963625
     0.660988688  0.552253330  0.346734674
     0.065434443  0.638143122  0.649753246
     0.309784465  0.400356860  0.639399153
     0.447643046  0.341965721  0.322238175
     0.741369964  0.982429386  0.995608365
     0.999753532  0.743938390  0.015912197
     0.644482928  0.044700048  0.321826029
     0.578804654  0.861326992  0.651415926
     0.285513395  0.254323706  0.991417733
     0.853165564  0.524442686  0.334838869

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54
                55          55
                56          56
                57          57
                58          58
                59          59
                60          60
                61          61
                62          62
                63          63
                64          64
                65          65
                66          66
                67          67
                68          68
                69          69
                70          70
                71          71
                72          72
                73          73
                74          74
                75          75
                76          76
                77          77
                78          78
                79          79
                80          80
                81          81
                82          82
                83          83
                84          84
                85          85
                86          86
                87          87
                88          88
                89          89
                90          90
                91          91
                92          92
                93          93
                94          94
                95          95
                96          96
                97          97
                98          98
                99          99
               100         100
               101         101
               102         102
               103         103
               104         104
               105         105
               106         106
               107         107
               108         108
               109         109

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

 
 
 KPOINTS: Automatic kpoint scheme                 

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    1    1    1

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
     0.072447554  0.041689449 -0.000929734     1.000000000 -0.000000000 -0.000000000
    -0.001116097  0.085376973  0.000231111    -0.000000000  1.000000000  0.000000000
    -0.001024716  0.000138025  0.070881540    -0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.083591403  0.085384581  0.070889081

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 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=    520
   number of dos      NEDOS =    301   number of ions     NIONS =    109
   non local maximal  LDIM  =     11   non local SUM 2l+1 LMDIM =     41
   total plane-waves  NPLWV = 604800
   max r-space proj   IRMAX =   2777   max aug-charges    IRDMAX=  10047
   dimension x,y,z NGX =    84 NGY =   80 NGZ =   90
   dimension x,y,z NGXF=   168 NGYF=  160 NGZF=  180
   support grid    NGXF=   168 NGYF=  160 NGZF=  180
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.19,  9.91, 10.60 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.38, 19.83, 21.20 a.u.

 SYSTEM =  template_dft_relaxation                 
 POSCAR =  output of label_atoms.sh on [CONTCAR_SAP

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = normal    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  600.0 eV  44.10 Ry    6.64 a.u.  27.37 26.79 28.19*2*pi/ulx,y,z
   ENINI  =  600.0     initial cutoff
   ENAUG  = 1153.8 eV  augmentation charge cutoff
   NELM   =    200;   NELMIN=  2; NELMDL=  5     # of ELM steps 
   EDIFF  = 0.1E-06   stopping-criterion for ELM
   LREAL  =      T    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   =   -0.00050  -0.00050  -0.00050  -0.00050
   ROPT   =   -0.00050
 Ionic relaxation
   EDIFFG = -.3E-01   stopping-criterion for IOM
   NSW    =     15    number of steps for IOM
   NBLOCK =      1;   KBLOCK =     15    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   =      3    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    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 = 0.13E+47 mass=  -0.429E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  63.55 28.09 26.98 30.97 16.00
  Ionic Valenz
   ZVAL   =  19.00 12.00 11.00  5.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00  1.00
   NELECT =     771.0000    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;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    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 =  0.48E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.01     timestep for ELM

  volume/ion in A,a.u.               =      20.77       140.19
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.143176  2.160290 17.780796  1.306852
  Thomas-Fermi vector in A             =   2.279872
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    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
   LIBXC   =     F    Libxc                    
   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

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   IVDW_NL    =     2    kernel type
   LSPIN_VDW  =     F    use spin-polarized vdW DFT
   Zab_VDW    =-.8491    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     =11.9500
   CPARAM     = 0.0093

 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
   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
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 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
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


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


 conjugate gradient relaxation of ions
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 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          134
 real space projection scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


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


  energy-cutoff  :      600.00
  volume of cell :     2264.33
      direct lattice vectors                 reciprocal lattice vectors
    13.702854162  0.178596383  0.197750773     0.072447554  0.041689449 -0.000929734
    -6.691409105 11.625609197 -0.119374051    -0.001116097  0.085376973  0.000231111
     0.201554059 -0.035563001 14.111028661    -0.001024716  0.000138025  0.070881540

  length of vectors
    13.705444692 13.414320526 14.112512839     0.083591403  0.085384581  0.070889081


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2264.68
      direct lattice vectors                 reciprocal lattice vectors
    13.703296321  0.177326571  0.196952653     0.072448856  0.041696598 -0.000924371
    -6.692737919 11.626152250 -0.119227602    -0.001108166  0.085377437  0.000232728
     0.200706129 -0.035864676 14.112830322    -0.001020427  0.000139383  0.070872375

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.63027776  0.73841744  0.60430673
   0.10750831  0.44257514  0.54854135
   0.99917910  0.23171445  0.10094747
   0.50640249  0.64824246  0.43210032
   0.44403808  0.33182152  0.43429362
   0.33502019  0.88911034  0.76609947
   0.88919265  0.55547625  0.22326374
   0.66817503  0.11732941  0.22574968
   0.98834289  0.76223077  0.90482270
   0.19959800  0.98296034  0.89514372
   0.75737517  0.73830180  0.91293457
   0.00216034  0.78268539  0.13183365
   0.23581269  0.23757990  0.10910590
   0.00509737  0.22396864  0.89101574
   0.89048685  0.34194093  0.23794511
   0.45311730  0.11877003  0.20075474
   0.33498870  0.43667511  0.76210757
   0.66386181  0.10259578  0.43347784
   0.32818651  0.89448687  0.55531912
   0.67759991  0.56539632  0.22230445
   0.55745258  0.87973260  0.77838279
   0.11966267  0.66695807  0.76778408
   0.87290929  0.54270884  0.45165736
   0.11270345  0.43826191  0.77205558
   0.44584048  0.11348893  0.43098645
   0.65778228  0.54708520  0.45226310
   0.09910015  0.66133936  0.54672538
   0.45149200  0.35038158  0.20950415
   0.56997171  0.65825364  0.79412027
   0.89099482  0.33112828  0.45633136
   0.22370185  0.00715809  0.12264343
   0.32121154  0.43900280  0.53885758
   0.54907344  0.87638133  0.54944841
   0.24342628  0.22641281  0.88987285
   0.77793523  0.79072921  0.13338293
   0.78005284  0.98223133  0.88517722
   0.79011541  0.01203970  0.09788119
   0.91609015  0.08198371  0.09358664
   0.26122214  0.75121864  0.75053022
   0.22922111  0.46483099  0.80118166
   0.12736941  0.56403032  0.51011777
   0.41148228  0.56418458  0.52601484
   0.56303769  0.14594278  0.46312800
   0.79023329  0.87639119  0.87226627
   0.89981903  0.83282134  0.14762812
   0.05585573  0.89970401  0.88604401
   0.74769413  0.24854593  0.24962759
   0.56094206  0.42531324  0.48219884
   0.47212400  0.25562745  0.17216752
   0.53070322  0.74572068  0.81659390
   0.43013481  0.84830999  0.53567650
   0.85789611  0.41513571  0.50163709
   0.12576680  0.21266608  0.88563984
   0.21891115  0.11318938  0.15962836
   0.77868602  0.54408752  0.17200526
   0.94879935  0.26543935  0.18866084
   0.28096527  0.93187826  0.84679523
   0.02313925  0.31873785  0.79878740
   0.98886015  0.33687686  0.51828924
   0.61969800  0.63348367  0.49029064
   0.35737136  0.00038940  0.47010791
   0.61975279  0.63808287  0.88185399
   0.70082245  0.70630155  0.20734647
   0.32994872  0.01125320  0.15856395
   0.00305565  0.65082314  0.48858226
   0.32503716  0.32564498  0.82631475
   0.34228772  0.34100443  0.18070285
   0.68658829  0.97908896  0.82840641
   0.98541088  0.68580675  0.21564156
   0.63615308  0.99094563  0.51314292
   0.34574500  0.35907726  0.47363967
   0.04259036  0.70396780  0.83849847
   0.73193284  0.06764885  0.14831748
   0.12036857  0.25153239  0.11783889
   0.46131503  0.92098851  0.79257505
   0.08524841  0.52775537  0.80633603
   0.20865709  0.42266828  0.50202524
   0.56654229  0.77958253  0.49710121
   0.41769572  0.20822369  0.47235913
   0.85822719  0.70846852  0.87915661
   0.75551050  0.89813011  0.15081415
   0.24210904  0.12028502  0.85090127
   0.92597798  0.46658427  0.18186549
   0.76295865  0.56755414  0.49953158
   0.56021470  0.09431646  0.16999183
   0.20266417  0.77359695  0.52502798
   0.46866337  0.54863565  0.76084692
   0.54499256  0.46747726  0.18398105
   0.88820181  0.08989168  0.86667509
   0.12417646  0.90348701  0.16396315
   0.79645844  0.20923254  0.46627893
   0.98203149  0.26959632  0.99872937
   0.34027688  0.94932047  0.66517724
   0.11858638  0.44094206  0.66036609
   0.66255744  0.70011130  0.71651768
   0.44001583  0.11879537  0.32542260
   0.73748224  0.74887261  0.03517773
   0.22791228  0.00765155  0.01571069
   0.93986626  0.36418306  0.35796362
   0.66098869  0.55225333  0.34673467
   0.06543444  0.63814312  0.64975325
   0.30978447  0.40035686  0.63939915
   0.44764305  0.34196572  0.32223818
   0.74136996  0.98242939  0.99560837
   0.99975353  0.74393839  0.01591220
   0.64448293  0.04470005  0.32182603
   0.57880465  0.86132699  0.65141593
   0.28551340  0.25432371  0.99141773
   0.85316556  0.52444269  0.33483887
 
 position of ions in cartesian coordinates  (Angst):
   3.81735156  8.67562690  8.56387963
  -1.37771989  5.14489844  7.70891063
  12.16145569  2.86868142  1.59440041
   2.68859553  7.61128843  6.12013812
   3.95176920  3.92148612  6.17652770
  -1.20425773 10.36903792 10.77056537
   8.51255802  6.60861651  3.26001014
   8.41630676  1.47533113  3.30368628
   8.62509128  9.00573332 12.87243411
  -3.66190757 11.43132625 12.55352942
   5.62192781  8.68600600 12.94408337
  -5.18109364  9.09489187  1.76730328
   1.66355329  2.80024626  1.55786773
  -1.24922944  2.57299502 12.54742054
   9.96210361  4.12584733  3.49292592
   5.45472442  1.45455961  2.90828212
   1.82193530  5.10933914 10.76823839
   8.49766038  1.29588600  6.23585011
  -1.37635889 10.43781887  7.79424459
   5.54656098  6.68618779  3.20344668
   1.90892686 10.29930475 10.98900125
  -2.66841917  7.74786052 10.77826906
   8.42089520  6.44915698  6.48118313
  -1.23261991  5.08773350 10.86446845
   5.43675326  1.38367626  6.15627975
   5.44387926  6.46159246  6.44666680
  -2.95714251  7.68672864  7.65550782
   3.88440895  4.14658354  3.00377551
   3.56565302  7.72615320 11.23998786
  10.08543275  3.99246791  6.57597172
   3.04217534  0.11880796  1.77400772
   1.57257652  5.14187880  7.61494901
   1.77039081 10.26698938  7.75724475
   1.99997149  2.64401536 12.57813126
   5.39572419  9.32690172  1.94161512
   4.29484979 11.52687260 12.52776425
  10.76600202  0.27759967  1.53601303
  12.02332596  1.11339278  1.49197457
  -1.29595002  8.75333659 10.55273429
   0.19209056  5.41638912 11.29533720
  -1.92601682  6.56180244  7.15614324
   1.96931229  6.61377200  7.43663244
   6.83200585  1.78076001  6.62913187
   5.13996831 10.29869393 12.36022516
   6.78709576  9.83750970  2.16170723
  -5.07631897 10.43807251 12.40663656
   8.63273456  3.01415587  3.64068919
   4.93775153  5.02755927  6.86447696
   4.79363957  3.05002173  2.49230846
   2.44681458  8.73519831 11.53890722
   0.32565318  9.91989071  7.54273969
   9.07888945  4.96158294  7.19870855
   0.47883267  2.46333817 12.49677277
   2.27448486  1.34931532  2.28229831
   7.06417720  6.45830237  2.51620701
  11.26312123  3.24863691  2.81813775
  -2.21487757 10.85371729 11.89347084
  -1.65473274  3.68124705 11.23823867
  11.40048880  4.07457361  7.46892783
   4.35155297  7.45787316  6.96542946
   4.98915415  0.05163384  6.70433023
   4.40044978  7.49742632 12.49025292
   4.91890670  8.32897627  2.98014606
   4.47789869  0.18411393  2.30140473
  -4.21457701  7.54938572  6.81731120
   2.44146010  3.81448548 11.68555390
   2.44494002  4.01908925  2.57688374
   3.02370306 11.47566721 11.70856219
   8.95739143  8.14124319  3.15592252
   2.18971638 11.61571233  7.24848103
   2.43042447  4.21939662  6.70904981
  -3.95792434  8.16184147 11.75646269
   9.60679686  0.91190506  2.22957693
  -0.00996222  2.94152400  1.65660455
   0.31836848 10.76125530 11.16533252
  -2.20076024  6.12202704 11.33208843
   0.13213650  4.93318813  7.07489905
   2.64693356  9.14662583  7.03358164
   4.42551954  2.47852770  6.72321631
   7.19670689  8.35838895 12.49094650
   4.37329141 10.57087776  2.17033216
   2.68421124  1.41136583 12.04061051
   9.60309075  5.58323500  2.69372389
   6.75765682  6.71665944  7.13202888
   7.07969289  1.19049319  2.49828361
  -2.29355460  9.01105929  7.35641444
   2.90423200  6.43486720 10.76351844
   4.37695410  5.52549872  2.64812996
  11.74407978  1.17285363 12.39458893
  -4.31098191 10.51993334  2.23039185
   9.60767383  2.55811802  6.71219868
  11.85395294  3.27409089 14.25511342
  -1.55545808 11.07354536  9.34030088
  -1.19245243  5.12391460  9.28925839
   4.53861387  8.23206916 10.15824762
   5.30015462  1.44808075  4.66488006
   5.10168876  8.83656095  0.55283567
   3.07501561  0.12909952  0.26585037
  10.51410142  4.38897639  5.19362024
   5.43196442  6.52600065  4.95756923
  -3.24247766  7.40738173  9.10544866
   1.69485330  4.68697983  9.03604767
   3.91070324  4.04404751  4.59481205
   3.78571647 11.51833928 14.07838808
   8.72468789  8.82672347  0.33343256
   8.59701460  0.62332251  4.66340729
   2.29908001 10.09365711  9.20378778
   2.41038872  2.97240189 14.01602488
   8.24903087  6.23743013  4.83103018
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75559

 maximum and minimum number of plane-waves per node :      1893     1884

 maximum number of plane-waves:     75559
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      45265.49 KBytes
  max/ min on nodes  :       1713.60       1001.70


 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    55826. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7178. kBytes
   fftplans  :       1624. kBytes
   grid      :       6607. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      3.1469: real time      3.1548
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 57
  (NGX  =168   NGY  =160   NGZ  =180)
  gives a total of 166155 points

 charge density for first step will be calculated from the start-wavefunctions


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


 Maximum index for non-local projection operator          405
 Maximum index for augmentation-charges          355 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.135
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time      0.0036: real time      0.0037


--------------------------------------- Ionic step        1  -------------------------------------------




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


    POTLOK:  cpu time      0.5835: real time      0.5853
    SETDIJ:  cpu time      1.8120: real time      1.8165
    TRIAL :  cpu time      4.3361: real time      4.3498
    CORREC:  cpu time      0.0012: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      6.7406: real time      6.7610

 eigenvalue-minimisations  :  3710
 total energy-change (2. order) :-0.1001539E+04  (-0.8267833E-02)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9786437 magnetization      -0.5266889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64335.61533144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86269578
  PAW double counting   =     84620.85172822   -92056.26221778
  entropy T*S    EENTRO =        -0.02626670
  eigenvalues    EBANDS =    -21681.78193449
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53922235 eV

  energy without entropy =    -1001.51295565  energy(sigma->0) =    -1001.52608900


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




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


    TRIAL :  cpu time      3.7969: real time      3.8059
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.7999: real time      3.8090

 eigenvalue-minimisations  :  3100
 total energy-change (2. order) :-0.6246578E-04  (-0.6246498E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9786437 magnetization      -0.5266889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64335.61533144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86269578
  PAW double counting   =     84620.85172822   -92056.26221778
  entropy T*S    EENTRO =        -0.02626672
  eigenvalues    EBANDS =    -21681.78199693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53928481 eV

  energy without entropy =    -1001.51301809  energy(sigma->0) =    -1001.52615145


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




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


    TRIAL :  cpu time      4.6337: real time      4.6447
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.6355: real time      4.6466

 eigenvalue-minimisations  :  4160
 total energy-change (2. order) :-0.7566312E-05  (-0.7565717E-05)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9786437 magnetization      -0.5266889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64335.61533144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86269578
  PAW double counting   =     84620.85172822   -92056.26221778
  entropy T*S    EENTRO =        -0.02626672
  eigenvalues    EBANDS =    -21681.78200450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53929238 eV

  energy without entropy =    -1001.51302565  energy(sigma->0) =    -1001.52615902


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




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


    TRIAL :  cpu time      4.0345: real time      4.0441
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.0363: real time      4.0460

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.1235530E-05  (-0.1237612E-05)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9786437 magnetization      -0.5266889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64335.61533144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86269578
  PAW double counting   =     84620.85172822   -92056.26221778
  entropy T*S    EENTRO =        -0.02626672
  eigenvalues    EBANDS =    -21681.78200573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53929361 eV

  energy without entropy =    -1001.51302689  energy(sigma->0) =    -1001.52616025


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




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


    TRIAL :  cpu time      3.2326: real time      3.2406
    CORREC:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      0.2360: real time      0.2366
    --------------------------------------------
      LOOP:  cpu time      3.4705: real time      3.4792

 eigenvalue-minimisations  :  2450
 total energy-change (2. order) :-0.3491150E-06  (-0.3481658E-06)
 number of electron     771.0000153 magnetization      -1.0000005
 augmentation part      164.1037505 magnetization      -0.4091322

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64335.61533144
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86269578
  PAW double counting   =     84620.85172822   -92056.26221778
  entropy T*S    EENTRO =        -0.02626672
  eigenvalues    EBANDS =    -21681.78200608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53929396 eV

  energy without entropy =    -1001.51302724  energy(sigma->0) =    -1001.52616060


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




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


    POTLOK:  cpu time      0.4726: real time      0.4738
    SETDIJ:  cpu time      1.8096: real time      1.8138
    TRIAL :  cpu time      2.5998: real time      2.6072
    CORREC:  cpu time      3.5332: real time      3.5424
    CHARGE:  cpu time      0.2146: real time      0.2151
    --------------------------------------------
      LOOP:  cpu time      8.6307: real time      8.6536

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9844818E+00  (-0.7959897E+00)
 number of electron     771.0000154 magnetization      -1.0000003
 augmentation part      163.9219150 magnetization      -0.4760165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64399.26940503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.99529724
  PAW double counting   =     84715.96639885   -92160.36367795
  entropy T*S    EENTRO =        -0.02580713
  eigenvalues    EBANDS =    -21609.28926258
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1000.55481213 eV

  energy without entropy =    -1000.52900500  energy(sigma->0) =    -1000.54190857


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




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


    POTLOK:  cpu time      0.4434: real time      0.4444
    SETDIJ:  cpu time      1.8892: real time      1.8937
    TRIAL :  cpu time      2.5698: real time      2.5761
    CORREC:  cpu time      3.5139: real time      3.5225
    CHARGE:  cpu time      0.2152: real time      0.2158
    --------------------------------------------
      LOOP:  cpu time      8.6326: real time      8.6538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7867219E+00  (-0.1827991E+00)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9856933 magnetization      -0.5159118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64340.71000696
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.56802532
  PAW double counting   =     84637.37242714   -92065.36920422
  entropy T*S    EENTRO =        -0.02282031
  eigenvalues    EBANDS =    -21683.60907224
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.34153402 eV

  energy without entropy =    -1001.31871371  energy(sigma->0) =    -1001.33012387


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




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


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.8517: real time      1.8561
    TRIAL :  cpu time      2.5495: real time      2.5558
    CORREC:  cpu time      3.4682: real time      3.4767
    CHARGE:  cpu time      0.2150: real time      0.2155
    --------------------------------------------
      LOOP:  cpu time      8.5330: real time      8.5538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1859121E+00  (-0.1673338E-02)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820714 magnetization      -0.5214991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64338.52189220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92792588
  PAW double counting   =     84623.16947694   -92058.62188522
  entropy T*S    EENTRO =        -0.02246655
  eigenvalues    EBANDS =    -21678.89035528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52744612 eV

  energy without entropy =    -1001.50497957  energy(sigma->0) =    -1001.51621284


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




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


    POTLOK:  cpu time      0.4435: real time      0.4446
    SETDIJ:  cpu time      1.8474: real time      1.8519
    TRIAL :  cpu time      2.5726: real time      2.5789
    CORREC:  cpu time      3.5503: real time      3.5590
    CHARGE:  cpu time      0.2131: real time      0.2136
    --------------------------------------------
      LOOP:  cpu time      8.6280: real time      8.6493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1633940E-02  (-0.3790108E-03)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9845971 magnetization      -0.5233881

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.83664978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89256132
  PAW double counting   =     84620.93015864   -92056.19129055
  entropy T*S    EENTRO =        -0.02240712
  eigenvalues    EBANDS =    -21680.73349721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52908006 eV

  energy without entropy =    -1001.50667294  energy(sigma->0) =    -1001.51787650


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




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


    POTLOK:  cpu time      0.5139: real time      0.5151
    SETDIJ:  cpu time      1.8915: real time      1.8960
    TRIAL :  cpu time      2.5871: real time      2.5935
    CORREC:  cpu time     13.8020: real time     13.8358
    CHARGE:  cpu time      0.2134: real time      0.2139
    --------------------------------------------
      LOOP:  cpu time     19.0091: real time     19.0557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3580538E-03  (-0.4659714E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9829780 magnetization      -0.5243849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64337.12231401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90657283
  PAW double counting   =     84621.26057390   -92056.83841881
  entropy T*S    EENTRO =        -0.02236942
  eigenvalues    EBANDS =    -21680.14554897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52943811 eV

  energy without entropy =    -1001.50706870  energy(sigma->0) =    -1001.51825340


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




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


    POTLOK:  cpu time      0.4428: real time      0.4439
    SETDIJ:  cpu time      1.9247: real time      1.9293
    TRIAL :  cpu time      2.5373: real time      2.5436
    CORREC:  cpu time      3.4704: real time      3.4789
    CHARGE:  cpu time      0.2144: real time      0.2149
    --------------------------------------------
      LOOP:  cpu time      8.5906: real time      8.6118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2161430E-03  (-0.1451479E-03)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9841924 magnetization      -0.5239569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.65449085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89088971
  PAW double counting   =     84621.02145798   -92056.50230266
  entropy T*S    EENTRO =        -0.02241395
  eigenvalues    EBANDS =    -21680.69494309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52965426 eV

  energy without entropy =    -1001.50724031  energy(sigma->0) =    -1001.51844728


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




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


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8914: real time      1.8958
    TRIAL :  cpu time      2.5624: real time      2.5687
    CORREC:  cpu time      3.4798: real time      3.4883
    CHARGE:  cpu time      0.2097: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time      8.6061: real time      8.6274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1419580E-03  (-0.9376709E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9821953 magnetization      -0.5242882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.94630322
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89591971
  PAW double counting   =     84621.76311361   -92057.40777215
  entropy T*S    EENTRO =        -0.02233152
  eigenvalues    EBANDS =    -21680.24444427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52979621 eV

  energy without entropy =    -1001.50746469  energy(sigma->0) =    -1001.51863045


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




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


    POTLOK:  cpu time      0.4420: real time      0.4430
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      2.5126: real time      2.5189
    CORREC:  cpu time      3.4610: real time      3.4695
    CHARGE:  cpu time      0.2098: real time      0.2103
    --------------------------------------------
      LOOP:  cpu time      8.4949: real time      8.5157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9196284E-04  (-0.6369176E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9833604 magnetization      -0.5242183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.28039039
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87590124
  PAW double counting   =     84621.27708709   -92056.79563836
  entropy T*S    EENTRO =        -0.02232697
  eigenvalues    EBANDS =    -21681.01662029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52988818 eV

  energy without entropy =    -1001.50756121  energy(sigma->0) =    -1001.51872469


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




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


    POTLOK:  cpu time      0.4426: real time      0.4436
    SETDIJ:  cpu time      1.8661: real time      1.8705
    TRIAL :  cpu time      2.5084: real time      2.5146
    CORREC:  cpu time      3.4839: real time      3.4924
    CHARGE:  cpu time      0.2100: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time      8.5118: real time      8.5330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4662735E-04  (-0.4317627E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9817169 magnetization      -0.5253099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.45530657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88021966
  PAW double counting   =     84621.75905526   -92057.44976107
  entropy T*S    EENTRO =        -0.02222889
  eigenvalues    EBANDS =    -21680.67391917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52993480 eV

  energy without entropy =    -1001.50770592  energy(sigma->0) =    -1001.51882036


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




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


    POTLOK:  cpu time      0.4444: real time      0.4454
    SETDIJ:  cpu time      1.8496: real time      1.8539
    TRIAL :  cpu time      2.5449: real time      2.5512
    CORREC:  cpu time      3.5245: real time      3.5331
    CHARGE:  cpu time      0.2112: real time      0.2118
    --------------------------------------------
      LOOP:  cpu time      8.5755: real time      8.5968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1965859E-04  (-0.1462213E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820464 magnetization      -0.5253503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64335.85145062
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86344654
  PAW double counting   =     84621.21736315   -92056.82231225
  entropy T*S    EENTRO =        -0.02224698
  eigenvalues    EBANDS =    -21681.34687646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52995446 eV

  energy without entropy =    -1001.50770749  energy(sigma->0) =    -1001.51883097


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




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


    POTLOK:  cpu time      0.5242: real time      0.5255
    SETDIJ:  cpu time      1.8544: real time      1.8588
    TRIAL :  cpu time      2.5201: real time      2.5263
    CORREC:  cpu time      3.4695: real time      3.4780
    CHARGE:  cpu time      0.2100: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time      8.5794: real time      8.6003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1460876E-04  (-0.8601371E-05)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9822331 magnetization      -0.5252592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64335.97023818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86516017
  PAW double counting   =     84621.46153101   -92057.11171216
  entropy T*S    EENTRO =        -0.02226625
  eigenvalues    EBANDS =    -21681.18456700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52996907 eV

  energy without entropy =    -1001.50770282  energy(sigma->0) =    -1001.51883595


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




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


    POTLOK:  cpu time      0.4471: real time      0.4482
    SETDIJ:  cpu time      1.8526: real time      1.8570
    TRIAL :  cpu time      2.5161: real time      2.5223
    CORREC:  cpu time      3.4616: real time      3.4701
    CHARGE:  cpu time      0.2100: real time      0.2105
    --------------------------------------------
      LOOP:  cpu time      8.4883: real time      8.5093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9035561E-05  (-0.1147430E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9818920 magnetization      -0.5253337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.07315974
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86709210
  PAW double counting   =     84621.60134547   -92057.26386927
  entropy T*S    EENTRO =        -0.02226325
  eigenvalues    EBANDS =    -21681.07122446
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52997811 eV

  energy without entropy =    -1001.50771486  energy(sigma->0) =    -1001.51884648


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




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


    POTLOK:  cpu time      0.4433: real time      0.4443
    SETDIJ:  cpu time      1.8728: real time      1.8772
    TRIAL :  cpu time      2.5238: real time      2.5301
    CORREC:  cpu time      3.4780: real time      3.4865
    CHARGE:  cpu time      0.2151: real time      0.2156
    --------------------------------------------
      LOOP:  cpu time      8.5343: real time      8.5553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1273790E-04  (-0.9405765E-05)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9817127 magnetization      -0.5253966

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.02784347
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86560400
  PAW double counting   =     84621.50429941   -92057.12431941
  entropy T*S    EENTRO =        -0.02225333
  eigenvalues    EBANDS =    -21681.15757218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52999085 eV

  energy without entropy =    -1001.50773752  energy(sigma->0) =    -1001.51886418


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




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


    POTLOK:  cpu time      0.4448: real time      0.4459
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      2.5642: real time      2.5705
    CORREC:  cpu time      3.5797: real time      3.5885
    CHARGE:  cpu time      0.2088: real time      0.2093
    --------------------------------------------
      LOOP:  cpu time      8.6490: real time      8.6701

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1144801E-04  (-0.4366277E-05)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820394 magnetization      -0.5252764

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.00260095
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86541555
  PAW double counting   =     84621.40074313   -92056.99454401
  entropy T*S    EENTRO =        -0.02226292
  eigenvalues    EBANDS =    -21681.20886674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53000229 eV

  energy without entropy =    -1001.50773938  energy(sigma->0) =    -1001.51887084


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




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


    POTLOK:  cpu time      0.4455: real time      0.4465
    SETDIJ:  cpu time      1.8913: real time      1.8958
    TRIAL :  cpu time      2.5205: real time      2.5267
    CORREC:  cpu time      3.4638: real time      3.4722
    CHARGE:  cpu time      0.2096: real time      0.2101
    --------------------------------------------
      LOOP:  cpu time      8.5316: real time      8.5527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4559202E-05  (-0.6574405E-05)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820706 magnetization      -0.5253073

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.10281594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86814046
  PAW double counting   =     84621.51559719   -92057.13842295
  entropy T*S    EENTRO =        -0.02224656
  eigenvalues    EBANDS =    -21681.08234675
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53000685 eV

  energy without entropy =    -1001.50776029  energy(sigma->0) =    -1001.51888357


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




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


    POTLOK:  cpu time      0.4464: real time      0.4475
    SETDIJ:  cpu time      1.8844: real time      1.8889
    TRIAL :  cpu time      2.5156: real time      2.5218
    CORREC:  cpu time      3.4644: real time      3.4729
    CHARGE:  cpu time      0.2101: real time      0.2106
    --------------------------------------------
      LOOP:  cpu time      8.5221: real time      8.5429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7580529E-05  (-0.2952470E-05)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820408 magnetization      -0.5252567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.09212012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86886838
  PAW double counting   =     84621.43903709   -92057.06356923
  entropy T*S    EENTRO =        -0.02224635
  eigenvalues    EBANDS =    -21681.09208805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53001443 eV

  energy without entropy =    -1001.50776809  energy(sigma->0) =    -1001.51889126


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




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


    POTLOK:  cpu time      0.4462: real time      0.4473
    SETDIJ:  cpu time      1.8965: real time      1.9010
    TRIAL :  cpu time      2.5524: real time      2.5588
    CORREC:  cpu time      3.4521: real time      3.4606
    CHARGE:  cpu time      0.2104: real time      0.2109
    --------------------------------------------
      LOOP:  cpu time      8.5587: real time      8.5799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3940819E-05  (-0.9032355E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820733 magnetization      -0.5252197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.10842775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86933829
  PAW double counting   =     84621.42855530   -92057.04331627
  entropy T*S    EENTRO =        -0.02225153
  eigenvalues    EBANDS =    -21681.08602566
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53001837 eV

  energy without entropy =    -1001.50776685  energy(sigma->0) =    -1001.51889261


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




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


    POTLOK:  cpu time      0.5268: real time      0.5281
    SETDIJ:  cpu time      1.8446: real time      1.8489
    TRIAL :  cpu time      2.5197: real time      2.5259
    CORREC:  cpu time      3.4399: real time      3.4483
    CHARGE:  cpu time      0.2096: real time      0.2100
    --------------------------------------------
      LOOP:  cpu time      8.5416: real time      8.5625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7825729E-06  (-0.7762757E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820384 magnetization      -0.5252257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.13187013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86977940
  PAW double counting   =     84621.45857801   -92057.07343119
  entropy T*S    EENTRO =        -0.02225150
  eigenvalues    EBANDS =    -21681.06292779
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53001916 eV

  energy without entropy =    -1001.50776766  energy(sigma->0) =    -1001.51889341


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




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


    POTLOK:  cpu time      0.4516: real time      0.4527
    SETDIJ:  cpu time      1.9027: real time      1.9072
    TRIAL :  cpu time      2.5090: real time      2.5152
    CORREC:  cpu time      3.4336: real time      3.4420
    CHARGE:  cpu time      0.2095: real time      0.2100
    --------------------------------------------
      LOOP:  cpu time      8.5075: real time      8.5283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8817588E-06  (-0.4278605E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820559 magnetization      -0.5252160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.12822497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86968423
  PAW double counting   =     84621.44822812   -92057.05739660
  entropy T*S    EENTRO =        -0.02225305
  eigenvalues    EBANDS =    -21681.07216338
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002004 eV

  energy without entropy =    -1001.50776699  energy(sigma->0) =    -1001.51889351


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




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


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8491: real time      1.8535
    TRIAL :  cpu time      2.5289: real time      2.5352
    CORREC:  cpu time      3.4626: real time      3.4711
    CHARGE:  cpu time      0.2139: real time      0.2144
    --------------------------------------------
      LOOP:  cpu time      8.5010: real time      8.5218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4015310E-06  (-0.4724767E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820477 magnetization      -0.5252222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.13868556
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86994538
  PAW double counting   =     84621.45825913   -92057.06738033
  entropy T*S    EENTRO =        -0.02225265
  eigenvalues    EBANDS =    -21681.06201008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002044 eV

  energy without entropy =    -1001.50776779  energy(sigma->0) =    -1001.51889412


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




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


    POTLOK:  cpu time      0.5240: real time      0.5252
    SETDIJ:  cpu time      1.9007: real time      1.9052
    TRIAL :  cpu time      2.5342: real time      2.5405
    CORREC:  cpu time      3.5168: real time      3.5254
    CHARGE:  cpu time      0.2097: real time      0.2102
    --------------------------------------------
      LOOP:  cpu time      8.6863: real time      8.7078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5615584E-06  (-0.3448151E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820622 magnetization      -0.5252175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.13942353
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87001573
  PAW double counting   =     84621.45359378   -92057.06032993
  entropy T*S    EENTRO =        -0.02225332
  eigenvalues    EBANDS =    -21681.06372847
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002100 eV

  energy without entropy =    -1001.50776768  energy(sigma->0) =    -1001.51889434


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




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


    POTLOK:  cpu time      0.4453: real time      0.4463
    SETDIJ:  cpu time      1.8627: real time      1.8671
    TRIAL :  cpu time      2.5175: real time      2.5238
    CORREC:  cpu time      3.5153: real time      3.5239
    CHARGE:  cpu time      0.2093: real time      0.2098
    --------------------------------------------
      LOOP:  cpu time      8.5510: real time      8.5722

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3671885E-06  (-0.3999232E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820577 magnetization      -0.5252228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.14721910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87023990
  PAW double counting   =     84621.46008094   -92057.06689440
  entropy T*S    EENTRO =        -0.02225267
  eigenvalues    EBANDS =    -21681.05607945
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002137 eV

  energy without entropy =    -1001.50776869  energy(sigma->0) =    -1001.51889503


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




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


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.8791: real time      1.8835
    TRIAL :  cpu time      2.5123: real time      2.5185
    CORREC:  cpu time      3.4635: real time      3.4720
    CHARGE:  cpu time      0.2010: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time      8.5050: real time      8.5260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5090114E-06  (-0.2787010E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820718 magnetization      -0.5252168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.14834503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87032949
  PAW double counting   =     84621.45673136   -92057.06184542
  entropy T*S    EENTRO =        -0.02225322
  eigenvalues    EBANDS =    -21681.05674365
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002188 eV

  energy without entropy =    -1001.50776866  energy(sigma->0) =    -1001.51889527


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




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


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.8807: real time      1.8851
    TRIAL :  cpu time      2.5554: real time      2.5617
    CORREC:  cpu time      3.4613: real time      3.4697
    CHARGE:  cpu time      0.1999: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.5475: real time      8.5686

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3022287E-06  (-0.3555066E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820640 magnetization      -0.5252221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.15562281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87053691
  PAW double counting   =     84621.46362382   -92057.06905643
  entropy T*S    EENTRO =        -0.02225233
  eigenvalues    EBANDS =    -21681.04935451
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002218 eV

  energy without entropy =    -1001.50776985  energy(sigma->0) =    -1001.51889602


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




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


    POTLOK:  cpu time      0.5204: real time      0.5217
    SETDIJ:  cpu time      1.8788: real time      1.8863
    TRIAL :  cpu time      2.5320: real time      2.5383
    CORREC:  cpu time      3.4408: real time      3.4492
    CHARGE:  cpu time      0.1983: real time      0.1988
    --------------------------------------------
      LOOP:  cpu time      8.5715: real time      8.5955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4749891E-06  (-0.2075247E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820789 magnetization      -0.5252146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.15562576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87059603
  PAW double counting   =     84621.45979739   -92057.06346777
  entropy T*S    EENTRO =        -0.02225298
  eigenvalues    EBANDS =    -21681.05117429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002265 eV

  energy without entropy =    -1001.50776967  energy(sigma->0) =    -1001.51889616


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.9041: real time      1.9086
    TRIAL :  cpu time      2.5151: real time      2.5213
    CORREC:  cpu time      3.4486: real time      3.4570
    CHARGE:  cpu time      0.1988: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      8.5283: real time      8.5494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2058077E-06  (-0.3367771E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820655 magnetization      -0.5252217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.16294428
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87079200
  PAW double counting   =     84621.46798133   -92057.07230052
  entropy T*S    EENTRO =        -0.02225181
  eigenvalues    EBANDS =    -21681.04340247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002286 eV

  energy without entropy =    -1001.50777105  energy(sigma->0) =    -1001.51889696


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




--------------------------------------- Iteration      1(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.8719: real time      1.8763
    TRIAL :  cpu time      2.5261: real time      2.5323
    CORREC:  cpu time      3.4488: real time      3.4572
    CHARGE:  cpu time      0.1985: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      8.4941: real time      8.5151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4755711E-06  (-0.1526365E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820832 magnetization      -0.5252126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.16128467
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87080872
  PAW double counting   =     84621.46273484   -92057.06489188
  entropy T*S    EENTRO =        -0.02225271
  eigenvalues    EBANDS =    -21681.04724260
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002334 eV

  energy without entropy =    -1001.50777062  energy(sigma->0) =    -1001.51889698


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




--------------------------------------- Iteration      1(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4652: real time      0.4663
    SETDIJ:  cpu time      1.8786: real time      1.8830
    TRIAL :  cpu time      2.5496: real time      2.5559
    CORREC:  cpu time      3.5425: real time      3.5511
    CHARGE:  cpu time      0.1987: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time      8.6355: real time      8.6567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294247E-06  (-0.3428723E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820618 magnetization      -0.5252234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.16935743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87101175
  PAW double counting   =     84621.47281455   -92057.07605843
  entropy T*S    EENTRO =        -0.02225110
  eigenvalues    EBANDS =    -21681.03828526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002347 eV

  energy without entropy =    -1001.50777236  energy(sigma->0) =    -1001.51889791


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




--------------------------------------- Iteration      1(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4457: real time      0.4467
    SETDIJ:  cpu time      1.8729: real time      1.8773
    TRIAL :  cpu time      2.5091: real time      2.5153
    CORREC:  cpu time      3.4364: real time      3.4448
    CHARGE:  cpu time      0.1984: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      8.4638: real time      8.4844

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5124602E-06  (-0.1073261E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820829 magnetization      -0.5252122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.16540954
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87097669
  PAW double counting   =     84621.46499162   -92057.06540110
  entropy T*S    EENTRO =        -0.02225229
  eigenvalues    EBANDS =    -21681.04503461
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002398 eV

  energy without entropy =    -1001.50777168  energy(sigma->0) =    -1001.51889783


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




--------------------------------------- Iteration      1(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4476: real time      0.4487
    SETDIJ:  cpu time      1.8554: real time      1.8598
    TRIAL :  cpu time      2.5174: real time      2.5236
    CORREC:  cpu time      3.4313: real time      3.4397
    CHARGE:  cpu time      0.1991: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.4516: real time      8.4726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6244227E-07  (-0.2904718E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820655 magnetization      -0.5252212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.17442026
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87119184
  PAW double counting   =     84621.47696434   -92057.07891237
  entropy T*S    EENTRO =        -0.02225099
  eigenvalues    EBANDS =    -21681.03469936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002404 eV

  energy without entropy =    -1001.50777305  energy(sigma->0) =    -1001.51889855


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




--------------------------------------- Iteration      1(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4492
    SETDIJ:  cpu time      1.8856: real time      1.8901
    TRIAL :  cpu time      2.5648: real time      2.5711
    CORREC:  cpu time      3.4774: real time      3.4859
    CHARGE:  cpu time      0.2079: real time      0.2084
    --------------------------------------------
      LOOP:  cpu time      8.5850: real time      8.6059

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4353642E-06  (-0.8807656E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820820 magnetization      -0.5252123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.17177701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87117978
  PAW double counting   =     84621.47179093   -92057.07143095
  entropy T*S    EENTRO =        -0.02225195
  eigenvalues    EBANDS =    -21681.03964031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002448 eV

  energy without entropy =    -1001.50777253  energy(sigma->0) =    -1001.51889850


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




--------------------------------------- Iteration      1(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4903
    SETDIJ:  cpu time      1.8729: real time      1.8773
    TRIAL :  cpu time      2.5207: real time      2.5269
    CORREC:  cpu time      3.4642: real time      3.4727
    CHARGE:  cpu time      0.1984: real time      0.1988
    --------------------------------------------
      LOOP:  cpu time      8.5466: real time      8.5675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5014590E-07  (-0.2352580E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820651 magnetization      -0.5252207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.17908811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87135422
  PAW double counting   =     84621.48165015   -92057.08247408
  entropy T*S    EENTRO =        -0.02225079
  eigenvalues    EBANDS =    -21681.03131882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002453 eV

  energy without entropy =    -1001.50777374  energy(sigma->0) =    -1001.51889913


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




--------------------------------------- Iteration      1(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4754
    SETDIJ:  cpu time      1.8627: real time      1.8672
    TRIAL :  cpu time      2.5133: real time      2.5194
    CORREC:  cpu time      3.4637: real time      3.4721
    CHARGE:  cpu time      0.1990: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time      8.5136: real time      8.5380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3459136E-06  (-0.6854318E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820786 magnetization      -0.5252134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.17648637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87133474
  PAW double counting   =     84621.47724498   -92057.07599039
  entropy T*S    EENTRO =        -0.02225158
  eigenvalues    EBANDS =    -21681.03598110
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002487 eV

  energy without entropy =    -1001.50777329  energy(sigma->0) =    -1001.51889908


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




--------------------------------------- Iteration      1(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4478: real time      0.4489
    SETDIJ:  cpu time      1.8699: real time      1.8743
    TRIAL :  cpu time      2.5384: real time      2.5448
    CORREC:  cpu time      3.4531: real time      3.4616
    CHARGE:  cpu time      0.2169: real time      0.2174
    --------------------------------------------
      LOOP:  cpu time      8.5271: real time      8.5481

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2980232E-07  (-0.1702300E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820683 magnetization      -0.5252187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.18254487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87147941
  PAW double counting   =     84621.48551092   -92057.08524171
  entropy T*S    EENTRO =        -0.02225088
  eigenvalues    EBANDS =    -21681.02908113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002490 eV

  energy without entropy =    -1001.50777402  energy(sigma->0) =    -1001.51889946


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




--------------------------------------- Iteration      1(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4909: real time      0.4921
    SETDIJ:  cpu time      1.8538: real time      1.8582
    TRIAL :  cpu time      2.5306: real time      2.5369
    CORREC:  cpu time      3.5176: real time      3.5262
    CHARGE:  cpu time      0.1988: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time      8.5928: real time      8.6141

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2360321E-06  (-0.7205721E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820770 magnetization      -0.5252141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.18166267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87149101
  PAW double counting   =     84621.48376742   -92057.08217316
  entropy T*S    EENTRO =        -0.02225137
  eigenvalues    EBANDS =    -21681.03130093
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002514 eV

  energy without entropy =    -1001.50777377  energy(sigma->0) =    -1001.51889945


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




--------------------------------------- Iteration      1(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4714: real time      0.4725
    SETDIJ:  cpu time      1.8711: real time      1.8756
    TRIAL :  cpu time      2.5027: real time      2.5089
    CORREC:  cpu time      3.4571: real time      3.4656
    CHARGE:  cpu time      0.1985: real time      0.1990
    --------------------------------------------
      LOOP:  cpu time      8.5020: real time      8.5227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4920003E-07  (-0.1717678E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820623 magnetization      -0.5252216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.18610786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87160347
  PAW double counting   =     84621.48972106   -92057.08868451
  entropy T*S    EENTRO =        -0.02225044
  eigenvalues    EBANDS =    -21681.02641004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002519 eV

  energy without entropy =    -1001.50777475  energy(sigma->0) =    -1001.51889997


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




--------------------------------------- Iteration      1(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4697
    SETDIJ:  cpu time      1.8922: real time      1.8967
    TRIAL :  cpu time      2.5093: real time      2.5155
    CORREC:  cpu time      3.4463: real time      3.4547
    CHARGE:  cpu time      0.1988: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      8.5162: real time      8.5371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451998E-06  (-0.5454669E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820735 magnetization      -0.5252158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.18394710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87158974
  PAW double counting   =     84621.48610416   -92057.08334410
  entropy T*S    EENTRO =        -0.02225107
  eigenvalues    EBANDS =    -21681.03028174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002543 eV

  energy without entropy =    -1001.50777437  energy(sigma->0) =    -1001.51889990


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




--------------------------------------- Iteration      1(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4487
    SETDIJ:  cpu time      1.8655: real time      1.8699
    TRIAL :  cpu time      2.5591: real time      2.5654
    CORREC:  cpu time      3.4469: real time      3.4553
    CHARGE:  cpu time      0.2000: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time      8.5202: real time      8.5409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1986336E-07  (-0.1424625E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820636 magnetization      -0.5252213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.18895424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87171360
  PAW double counting   =     84621.49282395   -92057.09089860
  entropy T*S    EENTRO =        -0.02225041
  eigenvalues    EBANDS =    -21681.02456316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002545 eV

  energy without entropy =    -1001.50777504  energy(sigma->0) =    -1001.51890025


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




--------------------------------------- Iteration      1(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4985: real time      0.4997
    SETDIJ:  cpu time      1.8633: real time      1.8677
    TRIAL :  cpu time      2.5239: real time      2.5301
    CORREC:  cpu time      3.4255: real time      3.4339
    CHARGE:  cpu time      0.1988: real time      0.1993
    --------------------------------------------
      LOOP:  cpu time      8.5109: real time      8.5319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1974113E-06  (-0.6233384E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820725 magnetization      -0.5252169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.18799884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87172587
  PAW double counting   =     84621.49083122   -92057.08766928
  entropy T*S    EENTRO =        -0.02225088
  eigenvalues    EBANDS =    -21681.02676827
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002565 eV

  energy without entropy =    -1001.50777476  energy(sigma->0) =    -1001.51890021


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




--------------------------------------- Iteration      1(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4514
    SETDIJ:  cpu time      1.8584: real time      1.8629
    TRIAL :  cpu time      2.5041: real time      2.5103
    CORREC:  cpu time      3.4298: real time      3.4382
    CHARGE:  cpu time      0.1985: real time      0.1989
    --------------------------------------------
      LOOP:  cpu time      8.4423: real time      8.4629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4070171E-07  (-0.1681685E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820549 magnetization      -0.5252264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.19235798
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87183952
  PAW double counting   =     84621.49653128   -92057.09398870
  entropy T*S    EENTRO =        -0.02224980
  eigenvalues    EBANDS =    -21681.02190299
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002569 eV

  energy without entropy =    -1001.50777589  energy(sigma->0) =    -1001.51890079


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




--------------------------------------- Iteration      1(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.8482: real time      1.8525
    TRIAL :  cpu time      2.5204: real time      2.5266
    CORREC:  cpu time      3.4898: real time      3.4983
    CHARGE:  cpu time      0.2173: real time      0.2178
    --------------------------------------------
      LOOP:  cpu time      8.5289: real time      8.5497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2452289E-06  (-0.4508184E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820688 magnetization      -0.5252198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.18923945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87181121
  PAW double counting   =     84621.49126361   -92057.08672146
  entropy T*S    EENTRO =        -0.02225054
  eigenvalues    EBANDS =    -21681.02699410
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002594 eV

  energy without entropy =    -1001.50777540  energy(sigma->0) =    -1001.51890067


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




--------------------------------------- Iteration      1(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4996: real time      0.5008
    SETDIJ:  cpu time      1.9066: real time      1.9111
    TRIAL :  cpu time      2.5223: real time      2.5285
    CORREC:  cpu time      3.7346: real time      3.7437
    CHARGE:  cpu time      0.1991: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.8634: real time      8.8850

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7843482E-08  (-0.1272700E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820609 magnetization      -0.5252250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.19486938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87195079
  PAW double counting   =     84621.49874997   -92057.09530999
  entropy T*S    EENTRO =        -0.02224998
  eigenvalues    EBANDS =    -21681.02040086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002594 eV

  energy without entropy =    -1001.50777596  energy(sigma->0) =    -1001.51890095


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




--------------------------------------- Iteration      1(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4564
    SETDIJ:  cpu time      1.8459: real time      1.8503
    TRIAL :  cpu time      2.5003: real time      2.5065
    CORREC:  cpu time      3.4784: real time      3.4869
    CHARGE:  cpu time      0.1986: real time      0.1991
    --------------------------------------------
      LOOP:  cpu time      8.4797: real time      8.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1743174E-06  (-0.6030559E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820694 magnetization      -0.5252213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.19435981
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87197749
  PAW double counting   =     84621.49708021   -92057.09261357
  entropy T*S    EENTRO =        -0.02225040
  eigenvalues    EBANDS =    -21681.02196452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002612 eV

  energy without entropy =    -1001.50777572  energy(sigma->0) =    -1001.51890092


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




--------------------------------------- Iteration      1(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.8680: real time      1.8724
    TRIAL :  cpu time      2.5005: real time      2.5067
    CORREC:  cpu time      3.4323: real time      3.4407
    CHARGE:  cpu time      0.1984: real time      0.1988
    --------------------------------------------
      LOOP:  cpu time      8.4599: real time      8.4809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4374306E-07  (-0.1630519E-06)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820484 magnetization      -0.5252333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.19844086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87208876
  PAW double counting   =     84621.50221416   -92057.09833267
  entropy T*S    EENTRO =        -0.02224914
  eigenvalues    EBANDS =    -21681.01740922
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002616 eV

  energy without entropy =    -1001.50777702  energy(sigma->0) =    -1001.51890159


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




--------------------------------------- Iteration      1(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4504
    SETDIJ:  cpu time      1.8629: real time      1.8673
    TRIAL :  cpu time      2.5494: real time      2.5557
    CORREC:  cpu time      3.5046: real time      3.5132
    CHARGE:  cpu time      0.2004: real time      0.2009
    --------------------------------------------
      LOOP:  cpu time      8.5680: real time      8.5888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383604E-06  (-0.3841920E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820647 magnetization      -0.5252259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.19405256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87203642
  PAW double counting   =     84621.49484153   -92057.08863054
  entropy T*S    EENTRO =        -0.02224998
  eigenvalues    EBANDS =    -21681.02407618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002640 eV

  energy without entropy =    -1001.50777642  energy(sigma->0) =    -1001.51890141


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




--------------------------------------- Iteration      1(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4967: real time      0.4979
    SETDIJ:  cpu time      1.9283: real time      1.9341
    TRIAL :  cpu time      2.5368: real time      2.5440
    CORREC:  cpu time      3.4573: real time      3.4665
    EDDIAG:  cpu time      0.6627: real time      0.6650
    CHARGE:  cpu time      0.1983: real time      0.1988
    --------------------------------------------
      LOOP:  cpu time      9.2808: real time      9.3075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1396984E-08  (-0.9915054E-07)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820622 magnetization      -0.5252291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.91255233
  Ewald energy   TEWEN  =     -5343.75728987
  -Hartree energ DENC   =    -64336.20024476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87219003
  PAW double counting   =     84621.50302823   -92057.09817327
  entropy T*S    EENTRO =        -0.02224970
  eigenvalues    EBANDS =    -21681.01668071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53002640 eV

  energy without entropy =    -1001.50777670  energy(sigma->0) =    -1001.51890155


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


  average scaling for gradient   0.2030


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.2529       2 -54.6608       3 -51.8592       4 -53.6772       5 -54.9601
       6 -50.8833       7 -50.6827       8 -52.1221       9 -50.6415      10-103.9143
      11-105.0649      12-104.0662      13-104.8508      14-105.4315      15-104.0128
      16-105.1652      17-106.0159      18-105.8915      19-105.5610      20-105.3374
      21-105.5836      22-104.3896      23-105.5275      24 -85.2435      25 -85.5224
      26 -86.0966      27 -85.2818      28 -85.2982      29 -84.6693      30 -85.2604
      31 -83.8370      32 -86.6930      33 -86.0196      34 -84.3022      35 -85.2775
      36 -85.5787      37 -86.3316      38-126.0684      39-123.0525      40-125.4473
      41-126.5070      42-126.8038      43-125.5949      44-125.3846      45-125.0214
      46-122.9699      47-123.5161      48-127.0586      49-125.2941      50-125.0098
      51-126.0108      52-125.3239      53-124.7365      54-124.2990      55-123.1362
      56-123.4016      57-122.7617      58-125.3229      59-126.4693      60-126.8399
      61-125.5381      62-124.8390      63-125.3159      64-124.2939      65-125.3172
      66-124.8214      67-125.1127      68-125.5231      69-122.6476      70-125.9347
      71-127.4065      72-122.8708      73-126.3179      74-123.6598      75-123.3453
      76-124.9386      77-127.2329      78-127.0871      79-126.7102      80-122.9544
      81-127.0569      82-124.2101      83-122.6472      84-126.0049      85-123.6889
      86-125.4402      87-125.3533      88-125.2986      89-125.5904      90-124.0543
      91-125.5569      92-123.6881      93-123.1804      94-126.6211      95-124.9586
      96-125.4438      97-125.3248      98-124.1022      99-124.9539     100-125.9327
     101-125.0711     102-126.3811     103-126.7376     104-127.1077     105-122.9491
     106-123.9716     107-126.3803     108-124.5523     109-123.2853
 
 
 
 E-fermi :  -1.2043     XC(G=0):  -6.7479     alpha+bet : -6.2107

 Fermi energy:        -1.2042580945

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9119      1.00000
      2    -140.6099      1.00000
      3    -139.6332      1.00000
      4    -138.0575      1.00000
      5    -137.7847      1.00000
      6    -136.8144      1.00000
      7    -136.6091      1.00000
      8    -136.5725      1.00000
      9    -117.1864      1.00000
     10    -106.8406      1.00000
     11    -106.7148      1.00000
     12    -106.4066      1.00000
     13    -106.3859      1.00000
     14    -106.3533      1.00000
     15    -106.2570      1.00000
     16    -106.1604      1.00000
     17    -105.9881      1.00000
     18    -105.8848      1.00000
     19    -105.6752      1.00000
     20    -105.2120      1.00000
     21    -104.8917      1.00000
     22    -104.8359      1.00000
     23    -104.7380      1.00000
     24     -95.1523      1.00000
     25     -95.1334      1.00000
     26     -95.1122      1.00000
     27     -94.8529      1.00000
     28     -94.8240      1.00000
     29     -94.8124      1.00000
     30     -93.8855      1.00000
     31     -93.8737      1.00000
     32     -93.7583      1.00000
     33     -92.3458      1.00000
     34     -92.2416      1.00000
     35     -92.2217      1.00000
     36     -92.0834      1.00000
     37     -91.9625      1.00000
     38     -91.9471      1.00000
     39     -91.0365      1.00000
     40     -91.0343      1.00000
     41     -91.0174      1.00000
     42     -90.8499      1.00000
     43     -90.8243      1.00000
     44     -90.8001      1.00000
     45     -90.7958      1.00000
     46     -90.7827      1.00000
     47     -90.7782      1.00000
     48     -73.1008      1.00000
     49     -73.0772      1.00000
     50     -73.0649      1.00000
     51     -66.6073      1.00000
     52     -66.5593      1.00000
     53     -66.5414      1.00000
     54     -66.4743      1.00000
     55     -66.4521      1.00000
     56     -66.4044      1.00000
     57     -66.1831      1.00000
     58     -66.1530      1.00000
     59     -66.1470      1.00000
     60     -66.1207      1.00000
     61     -66.1036      1.00000
     62     -66.0989      1.00000
     63     -66.0735      1.00000
     64     -66.0662      1.00000
     65     -66.0382      1.00000
     66     -66.0062      1.00000
     67     -66.0006      1.00000
     68     -65.9489      1.00000
     69     -65.9404      1.00000
     70     -65.8875      1.00000
     71     -65.8362      1.00000
     72     -65.7608      1.00000
     73     -65.7136      1.00000
     74     -65.6747      1.00000
     75     -65.6557      1.00000
     76     -65.6283      1.00000
     77     -65.5562      1.00000
     78     -65.4282      1.00000
     79     -65.4062      1.00000
     80     -65.3747      1.00000
     81     -64.9849      1.00000
     82     -64.9526      1.00000
     83     -64.8834      1.00000
     84     -64.6656      1.00000
     85     -64.6234      1.00000
     86     -64.6045      1.00000
     87     -64.5684      1.00000
     88     -64.5643      1.00000
     89     -64.5216      1.00000
     90     -64.5047      1.00000
     91     -64.4687      1.00000
     92     -64.4243      1.00000
     93     -26.0638      1.00000
     94     -25.9271      1.00000
     95     -25.5394      1.00000
     96     -25.3255      1.00000
     97     -25.0025      1.00000
     98     -24.9475      1.00000
     99     -24.8539      1.00000
    100     -24.6695      1.00000
    101     -24.6434      1.00000
    102     -24.5328      1.00000
    103     -24.2290      1.00000
    104     -24.1277      1.00000
    105     -24.0340      1.00000
    106     -23.8208      1.00000
    107     -23.5886      1.00000
    108     -23.4392      1.00000
    109     -23.3737      1.00000
    110     -23.2914      1.00000
    111     -23.1560      1.00000
    112     -23.1271      1.00000
    113     -23.0835      1.00000
    114     -23.0225      1.00000
    115     -22.9958      1.00000
    116     -22.9720      1.00000
    117     -22.8910      1.00000
    118     -22.7786      1.00000
    119     -22.7559      1.00000
    120     -22.6950      1.00000
    121     -22.6656      1.00000
    122     -22.6442      1.00000
    123     -22.5717      1.00000
    124     -22.2167      1.00000
    125     -22.1877      1.00000
    126     -22.1579      1.00000
    127     -22.1412      1.00000
    128     -22.0805      1.00000
    129     -22.0382      1.00000
    130     -21.9778      1.00000
    131     -21.9549      1.00000
    132     -21.9153      1.00000
    133     -21.9021      1.00000
    134     -21.8671      1.00000
    135     -21.8059      1.00000
    136     -21.7795      1.00000
    137     -21.7649      1.00000
    138     -21.7269      1.00000
    139     -21.5426      1.00000
    140     -21.3122      1.00000
    141     -21.2913      1.00000
    142     -21.1466      1.00000
    143     -21.0400      1.00000
    144     -20.9403      1.00000
    145     -20.8651      1.00000
    146     -20.8095      1.00000
    147     -20.7133      1.00000
    148     -20.6819      1.00000
    149     -20.4621      1.00000
    150     -20.4036      1.00000
    151     -20.1854      1.00000
    152     -20.0518      1.00000
    153     -19.8978      1.00000
    154     -19.8519      1.00000
    155     -19.6245      1.00000
    156     -19.4106      1.00000
    157     -19.3258      1.00000
    158     -19.2275      1.00000
    159     -19.0886      1.00000
    160     -19.0470      1.00000
    161     -19.0067      1.00000
    162     -18.9552      1.00000
    163     -18.8543      1.00000
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    165     -14.5338      1.00000
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    167     -13.5903      1.00000
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    169     -12.9217      1.00000
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    171     -12.4673      1.00000
    172     -12.4002      1.00000
    173     -12.1986      1.00000
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    175     -11.6291      1.00000
    176     -11.5461      1.00000
    177     -11.3807      1.00000
    178     -11.0781      1.00000
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    180     -10.8175      1.00000
    181     -10.7897      1.00000
    182     -10.6094      1.00000
    183     -10.4970      1.00000
    184     -10.4688      1.00000
    185     -10.3494      1.00000
    186     -10.2217      1.00000
    187     -10.1425      1.00000
    188     -10.0844      1.00000
    189     -10.0358      1.00000
    190      -9.9819      1.00000
    191      -9.9073      1.00000
    192      -9.7467      1.00000
    193      -9.5699      1.00000
    194      -9.4676      1.00000
    195      -9.3875      1.00000
    196      -9.3624      1.00000
    197      -9.2885      1.00000
    198      -9.1971      1.00000
    199      -9.1405      1.00000
    200      -9.0647      1.00000
    201      -9.0147      1.00000
    202      -8.9715      1.00000
    203      -8.9013      1.00000
    204      -8.8351      1.00000
    205      -8.7748      1.00000
    206      -8.7433      1.00000
    207      -8.6285      1.00000
    208      -8.5668      1.00000
    209      -8.5350      1.00000
    210      -8.5138      1.00000
    211      -8.3853      1.00000
    212      -8.3736      1.00000
    213      -8.3424      1.00000
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    215      -8.0491      1.00000
    216      -8.0016      1.00000
    217      -7.9740      1.00000
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    223      -7.6460      1.00000
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    225      -7.5790      1.00000
    226      -7.5588      1.00000
    227      -7.5172      1.00000
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    305      -4.6887      1.00000
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    309      -4.4970      1.00000
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    385      -1.2286      0.75457
    386      -1.1799      0.24543
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    390       3.9546      0.00000
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    450       7.5694      0.00000
    451       7.6151      0.00000
    452       7.6566      0.00000
    453       7.6866      0.00000
    454       7.7119      0.00000
    455       7.7434      0.00000
    456       7.7674      0.00000
    457       7.8143      0.00000
    458       7.8572      0.00000
    459       7.8662      0.00000
    460       7.8955      0.00000
    461       7.9434      0.00000
    462       7.9716      0.00000
    463       8.0069      0.00000
    464       8.0175      0.00000
    465       8.0488      0.00000
    466       8.0585      0.00000
    467       8.0889      0.00000
    468       8.1152      0.00000
    469       8.1520      0.00000
    470       8.1625      0.00000
    471       8.2038      0.00000
    472       8.2324      0.00000
    473       8.2635      0.00000
    474       8.2781      0.00000
    475       8.3426      0.00000
    476       8.3827      0.00000
    477       8.3988      0.00000
    478       8.4199      0.00000
    479       8.4653      0.00000
    480       8.5097      0.00000
    481       8.5230      0.00000
    482       8.5500      0.00000
    483       8.5764      0.00000
    484       8.5862      0.00000
    485       8.6267      0.00000
    486       8.6634      0.00000
    487       8.6818      0.00000
    488       8.7066      0.00000
    489       8.7858      0.00000
    490       8.7905      0.00000
    491       8.8235      0.00000
    492       8.8700      0.00000
    493       8.8823      0.00000
    494       8.9227      0.00000
    495       8.9725      0.00000
    496       8.9748      0.00000
    497       8.9961      0.00000
    498       9.0163      0.00000
    499       9.0802      0.00000
    500       9.0958      0.00000
    501       9.1670      0.00000
    502       9.2020      0.00000
    503       9.2597      0.00000
    504       9.2683      0.00000
    505       9.2796      0.00000
    506       9.3174      0.00000
    507       9.3355      0.00000
    508       9.3836      0.00000
    509       9.4141      0.00000
    510       9.4565      0.00000
    511       9.4953      0.00000
    512       9.5468      0.00000
    513       9.5844      0.00000
    514       9.6075      0.00000
    515       9.6578      0.00000
    516       9.6779      0.00000
    517       9.7224      0.00000
    518       9.7427      0.00000
    519       9.8069      0.00000
    520       9.8372      0.00000
 Fermi energy:        -1.2042580945

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9119      1.00000
      2    -140.6099      1.00000
      3    -139.6335      1.00000
      4    -138.0575      1.00000
      5    -137.7847      1.00000
      6    -136.8142      1.00000
      7    -136.6091      1.00000
      8    -136.5710      1.00000
      9    -118.0946      1.00000
     10    -106.8406      1.00000
     11    -106.7148      1.00000
     12    -106.4065      1.00000
     13    -106.3859      1.00000
     14    -106.3533      1.00000
     15    -106.2570      1.00000
     16    -106.1604      1.00000
     17    -105.9881      1.00000
     18    -105.8848      1.00000
     19    -105.6752      1.00000
     20    -105.2119      1.00000
     21    -104.8916      1.00000
     22    -104.8359      1.00000
     23    -104.7377      1.00000
     24     -95.1523      1.00000
     25     -95.1334      1.00000
     26     -95.1122      1.00000
     27     -94.8530      1.00000
     28     -94.8240      1.00000
     29     -94.8124      1.00000
     30     -93.8861      1.00000
     31     -93.8742      1.00000
     32     -93.7584      1.00000
     33     -92.3458      1.00000
     34     -92.2416      1.00000
     35     -92.2217      1.00000
     36     -92.0834      1.00000
     37     -91.9625      1.00000
     38     -91.9471      1.00000
     39     -91.0363      1.00000
     40     -91.0341      1.00000
     41     -91.0172      1.00000
     42     -90.8498      1.00000
     43     -90.8242      1.00000
     44     -90.7981      1.00000
     45     -90.7957      1.00000
     46     -90.7807      1.00000
     47     -90.7759      1.00000
     48     -74.4304      1.00000
     49     -74.0695      1.00000
     50     -73.3735      1.00000
     51     -66.6073      1.00000
     52     -66.5593      1.00000
     53     -66.5413      1.00000
     54     -66.4743      1.00000
     55     -66.4521      1.00000
     56     -66.4044      1.00000
     57     -66.1829      1.00000
     58     -66.1530      1.00000
     59     -66.1468      1.00000
     60     -66.1206      1.00000
     61     -66.1036      1.00000
     62     -66.0989      1.00000
     63     -66.0733      1.00000
     64     -66.0662      1.00000
     65     -66.0382      1.00000
     66     -66.0062      1.00000
     67     -66.0006      1.00000
     68     -65.9489      1.00000
     69     -65.9405      1.00000
     70     -65.8876      1.00000
     71     -65.8362      1.00000
     72     -65.7608      1.00000
     73     -65.7136      1.00000
     74     -65.6747      1.00000
     75     -65.6557      1.00000
     76     -65.6282      1.00000
     77     -65.5561      1.00000
     78     -65.4282      1.00000
     79     -65.4062      1.00000
     80     -65.3747      1.00000
     81     -64.9849      1.00000
     82     -64.9525      1.00000
     83     -64.8832      1.00000
     84     -64.6653      1.00000
     85     -64.6230      1.00000
     86     -64.6045      1.00000
     87     -64.5683      1.00000
     88     -64.5643      1.00000
     89     -64.5217      1.00000
     90     -64.5042      1.00000
     91     -64.4683      1.00000
     92     -64.4239      1.00000
     93     -26.0645      1.00000
     94     -25.9271      1.00000
     95     -25.5505      1.00000
     96     -25.3565      1.00000
     97     -25.0039      1.00000
     98     -24.9478      1.00000
     99     -24.8539      1.00000
    100     -24.6699      1.00000
    101     -24.6435      1.00000
    102     -24.5328      1.00000
    103     -24.2306      1.00000
    104     -24.1294      1.00000
    105     -24.0581      1.00000
    106     -23.8288      1.00000
    107     -23.5894      1.00000
    108     -23.4487      1.00000
    109     -23.3856      1.00000
    110     -23.2957      1.00000
    111     -23.1573      1.00000
    112     -23.1362      1.00000
    113     -23.0839      1.00000
    114     -23.0228      1.00000
    115     -22.9999      1.00000
    116     -22.9761      1.00000
    117     -22.9133      1.00000
    118     -22.8181      1.00000
    119     -22.7689      1.00000
    120     -22.7009      1.00000
    121     -22.6786      1.00000
    122     -22.6461      1.00000
    123     -22.5759      1.00000
    124     -22.2171      1.00000
    125     -22.1879      1.00000
    126     -22.1583      1.00000
    127     -22.1427      1.00000
    128     -22.0806      1.00000
    129     -22.0391      1.00000
    130     -21.9782      1.00000
    131     -21.9550      1.00000
    132     -21.9156      1.00000
    133     -21.9025      1.00000
    134     -21.8672      1.00000
    135     -21.8116      1.00000
    136     -21.7863      1.00000
    137     -21.7663      1.00000
    138     -21.7274      1.00000
    139     -21.5564      1.00000
    140     -21.3908      1.00000
    141     -21.3015      1.00000
    142     -21.1468      1.00000
    143     -21.0429      1.00000
    144     -20.9415      1.00000
    145     -20.8673      1.00000
    146     -20.8150      1.00000
    147     -20.7240      1.00000
    148     -20.6821      1.00000
    149     -20.4734      1.00000
    150     -20.4081      1.00000
    151     -20.2701      1.00000
    152     -20.0519      1.00000
    153     -19.8979      1.00000
    154     -19.8521      1.00000
    155     -19.6245      1.00000
    156     -19.4237      1.00000
    157     -19.3286      1.00000
    158     -19.2392      1.00000
    159     -19.1503      1.00000
    160     -19.0864      1.00000
    161     -19.0400      1.00000
    162     -19.0085      1.00000
    163     -18.9208      1.00000
    164     -18.8589      1.00000
    165     -14.5348      1.00000
    166     -14.3351      1.00000
    167     -13.5922      1.00000
    168     -13.3390      1.00000
    169     -12.9231      1.00000
    170     -12.7598      1.00000
    171     -12.4744      1.00000
    172     -12.4018      1.00000
    173     -12.1989      1.00000
    174     -12.0610      1.00000
    175     -11.6325      1.00000
    176     -11.5506      1.00000
    177     -11.3859      1.00000
    178     -11.0802      1.00000
    179     -10.9436      1.00000
    180     -10.8192      1.00000
    181     -10.7927      1.00000
    182     -10.6197      1.00000
    183     -10.4994      1.00000
    184     -10.4717      1.00000
    185     -10.3574      1.00000
    186     -10.2264      1.00000
    187     -10.1463      1.00000
    188     -10.0916      1.00000
    189     -10.0397      1.00000
    190      -9.9893      1.00000
    191      -9.9244      1.00000
    192      -9.7493      1.00000
    193      -9.5844      1.00000
    194      -9.4746      1.00000
    195      -9.3975      1.00000
    196      -9.3652      1.00000
    197      -9.2963      1.00000
    198      -9.2113      1.00000
    199      -9.1442      1.00000
    200      -9.0684      1.00000
    201      -9.0246      1.00000
    202      -8.9746      1.00000
    203      -8.9124      1.00000
    204      -8.8378      1.00000
    205      -8.7841      1.00000
    206      -8.7448      1.00000
    207      -8.6390      1.00000
    208      -8.5704      1.00000
    209      -8.5365      1.00000
    210      -8.5302      1.00000
    211      -8.4854      1.00000
    212      -8.3761      1.00000
    213      -8.3550      1.00000
    214      -8.2566      1.00000
    215      -8.0611      1.00000
    216      -8.0112      1.00000
    217      -7.9774      1.00000
    218      -7.9412      1.00000
    219      -7.8666      1.00000
    220      -7.8538      1.00000
    221      -7.7820      1.00000
    222      -7.7539      1.00000
    223      -7.6653      1.00000
    224      -7.6526      1.00000
    225      -7.6050      1.00000
    226      -7.5715      1.00000
    227      -7.5191      1.00000
    228      -7.4920      1.00000
    229      -7.3847      1.00000
    230      -7.3502      1.00000
    231      -7.3397      1.00000
    232      -7.3313      1.00000
    233      -7.2246      1.00000
    234      -7.1771      1.00000
    235      -7.1291      1.00000
    236      -7.0453      1.00000
    237      -6.9588      1.00000
    238      -6.9265      1.00000
    239      -6.8907      1.00000
    240      -6.7363      1.00000
    241      -6.7117      1.00000
    242      -6.6648      1.00000
    243      -6.5339      1.00000
    244      -6.5031      1.00000
    245      -6.4685      1.00000
    246      -6.4462      1.00000
    247      -6.4151      1.00000
    248      -6.3986      1.00000
    249      -6.3011      1.00000
    250      -6.2601      1.00000
    251      -6.2008      1.00000
    252      -6.1795      1.00000
    253      -6.1604      1.00000
    254      -6.1357      1.00000
    255      -6.1153      1.00000
    256      -6.1089      1.00000
    257      -6.0964      1.00000
    258      -6.0461      1.00000
    259      -6.0123      1.00000
    260      -5.9976      1.00000
    261      -5.9544      1.00000
    262      -5.9292      1.00000
    263      -5.9066      1.00000
    264      -5.8418      1.00000
    265      -5.8112      1.00000
    266      -5.7857      1.00000
    267      -5.7700      1.00000
    268      -5.7598      1.00000
    269      -5.7395      1.00000
    270      -5.7098      1.00000
    271      -5.6717      1.00000
    272      -5.6512      1.00000
    273      -5.6066      1.00000
    274      -5.5746      1.00000
    275      -5.5559      1.00000
    276      -5.5405      1.00000
    277      -5.5020      1.00000
    278      -5.4894      1.00000
    279      -5.4729      1.00000
    280      -5.4557      1.00000
    281      -5.4399      1.00000
    282      -5.4250      1.00000
    283      -5.3797      1.00000
    284      -5.3641      1.00000
    285      -5.3471      1.00000
    286      -5.3303      1.00000
    287      -5.2949      1.00000
    288      -5.2607      1.00000
    289      -5.2481      1.00000
    290      -5.2085      1.00000
    291      -5.1853      1.00000
    292      -5.1682      1.00000
    293      -5.1202      1.00000
    294      -5.1005      1.00000
    295      -5.0454      1.00000
    296      -5.0055      1.00000
    297      -4.9823      1.00000
    298      -4.9307      1.00000
    299      -4.9084      1.00000
    300      -4.8440      1.00000
    301      -4.8099      1.00000
    302      -4.7695      1.00000
    303      -4.7457      1.00000
    304      -4.7272      1.00000
    305      -4.6958      1.00000
    306      -4.6799      1.00000
    307      -4.6368      1.00000
    308      -4.5825      1.00000
    309      -4.5056      1.00000
    310      -4.4968      1.00000
    311      -4.4584      1.00000
    312      -4.4082      1.00000
    313      -4.3917      1.00000
    314      -4.3652      1.00000
    315      -4.3599      1.00000
    316      -4.3114      1.00000
    317      -4.2879      1.00000
    318      -4.2304      1.00000
    319      -4.1950      1.00000
    320      -4.1698      1.00000
    321      -4.1215      1.00000
    322      -4.1156      1.00000
    323      -4.1075      1.00000
    324      -4.0993      1.00000
    325      -4.0801      1.00000
    326      -4.0053      1.00000
    327      -3.9820      1.00000
    328      -3.9457      1.00000
    329      -3.9267      1.00000
    330      -3.8789      1.00000
    331      -3.8615      1.00000
    332      -3.8361      1.00000
    333      -3.8150      1.00000
    334      -3.7792      1.00000
    335      -3.7696      1.00000
    336      -3.7388      1.00000
    337      -3.7337      1.00000
    338      -3.7234      1.00000
    339      -3.7064      1.00000
    340      -3.6607      1.00000
    341      -3.6290      1.00000
    342      -3.5989      1.00000
    343      -3.5833      1.00000
    344      -3.5115      1.00000
    345      -3.4921      1.00000
    346      -3.4486      1.00000
    347      -3.4052      1.00000
    348      -3.3835      1.00000
    349      -3.3674      1.00000
    350      -3.3409      1.00000
    351      -3.2861      1.00000
    352      -3.2409      1.00000
    353      -3.2166      1.00000
    354      -3.1621      1.00000
    355      -3.1296      1.00000
    356      -3.0842      1.00000
    357      -3.0469      1.00000
    358      -3.0363      1.00000
    359      -2.9883      1.00000
    360      -2.9660      1.00000
    361      -2.9509      1.00000
    362      -2.9186      1.00000
    363      -2.8653      1.00000
    364      -2.8354      1.00000
    365      -2.7975      1.00000
    366      -2.7801      1.00000
    367      -2.7400      1.00000
    368      -2.7035      1.00000
    369      -2.6404      1.00000
    370      -2.5942      1.00000
    371      -2.5710      1.00000
    372      -2.5432      1.00000
    373      -2.4646      1.00000
    374      -2.4342      1.00000
    375      -2.2407      1.00000
    376      -2.2127      1.00000
    377      -2.1196      1.00000
    378      -1.9660      1.00000
    379      -1.9443      1.00000
    380      -1.8686      1.00000
    381      -1.8614      1.00000
    382      -1.8028      1.00000
    383      -1.7177      1.00000
    384      -1.6446      1.00000
    385      -1.5777      1.00000
    386      -1.5100      1.00000
    387       2.9613      0.00000
    388       3.1703      0.00000
    389       3.4377      0.00000
    390       3.9049      0.00000
    391       4.3493      0.00000
    392       4.4310      0.00000
    393       4.6723      0.00000
    394       4.7574      0.00000
    395       4.9564      0.00000
    396       5.0533      0.00000
    397       5.0754      0.00000
    398       5.2368      0.00000
    399       5.2795      0.00000
    400       5.4693      0.00000
    401       5.5108      0.00000
    402       5.6158      0.00000
    403       5.6557      0.00000
    404       5.7256      0.00000
    405       5.7611      0.00000
    406       5.8156      0.00000
    407       5.8509      0.00000
    408       5.9137      0.00000
    409       5.9268      0.00000
    410       5.9579      0.00000
    411       6.0264      0.00000
    412       6.0717      0.00000
    413       6.1444      0.00000
    414       6.1768      0.00000
    415       6.1817      0.00000
    416       6.2100      0.00000
    417       6.2520      0.00000
    418       6.3072      0.00000
    419       6.3473      0.00000
    420       6.3760      0.00000
    421       6.4392      0.00000
    422       6.5018      0.00000
    423       6.5741      0.00000
    424       6.5995      0.00000
    425       6.7298      0.00000
    426       6.7729      0.00000
    427       6.8139      0.00000
    428       6.8660      0.00000
    429       6.8990      0.00000
    430       6.9330      0.00000
    431       6.9434      0.00000
    432       6.9928      0.00000
    433       7.0505      0.00000
    434       7.0621      0.00000
    435       7.1340      0.00000
    436       7.1428      0.00000
    437       7.1804      0.00000
    438       7.2066      0.00000
    439       7.2339      0.00000
    440       7.3023      0.00000
    441       7.3227      0.00000
    442       7.3566      0.00000
    443       7.3775      0.00000
    444       7.4266      0.00000
    445       7.4709      0.00000
    446       7.4863      0.00000
    447       7.5238      0.00000
    448       7.5304      0.00000
    449       7.5537      0.00000
    450       7.5651      0.00000
    451       7.6113      0.00000
    452       7.6540      0.00000
    453       7.6834      0.00000
    454       7.7100      0.00000
    455       7.7419      0.00000
    456       7.7644      0.00000
    457       7.8121      0.00000
    458       7.8541      0.00000
    459       7.8634      0.00000
    460       7.8945      0.00000
    461       7.9416      0.00000
    462       7.9687      0.00000
    463       8.0017      0.00000
    464       8.0151      0.00000
    465       8.0468      0.00000
    466       8.0544      0.00000
    467       8.0869      0.00000
    468       8.1116      0.00000
    469       8.1492      0.00000
    470       8.1590      0.00000
    471       8.2024      0.00000
    472       8.2305      0.00000
    473       8.2606      0.00000
    474       8.2746      0.00000
    475       8.3366      0.00000
    476       8.3796      0.00000
    477       8.3961      0.00000
    478       8.4161      0.00000
    479       8.4590      0.00000
    480       8.5079      0.00000
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    482       8.5482      0.00000
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    484       8.5841      0.00000
    485       8.6222      0.00000
    486       8.6589      0.00000
    487       8.6762      0.00000
    488       8.7041      0.00000
    489       8.7833      0.00000
    490       8.7888      0.00000
    491       8.8218      0.00000
    492       8.8667      0.00000
    493       8.8772      0.00000
    494       8.9202      0.00000
    495       8.9690      0.00000
    496       8.9717      0.00000
    497       8.9936      0.00000
    498       9.0122      0.00000
    499       9.0784      0.00000
    500       9.0934      0.00000
    501       9.1657      0.00000
    502       9.1999      0.00000
    503       9.2562      0.00000
    504       9.2644      0.00000
    505       9.2759      0.00000
    506       9.3159      0.00000
    507       9.3320      0.00000
    508       9.3807      0.00000
    509       9.4118      0.00000
    510       9.4545      0.00000
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    512       9.5440      0.00000
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    515       9.6554      0.00000
    516       9.6750      0.00000
    517       9.7198      0.00000
    518       9.7389      0.00000
    519       9.8042      0.00000
    520       9.8336      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.713  16.701 -16.691  -0.056   0.109   0.007  -0.049   0.095
 16.701   3.730  -6.568   0.010  -0.022  -0.005   0.009  -0.020
-16.691  -6.568  15.592  -0.016   0.031  -0.001  -0.008   0.017
 -0.056   0.010  -0.016 -75.411   0.006  -0.030 -65.718   0.007
  0.109  -0.022   0.031   0.006 -75.338   0.032   0.007 -65.646
  0.007  -0.005  -0.001  -0.030   0.032 -75.384  -0.034   0.030
 -0.049   0.009  -0.008 -65.718   0.007  -0.034 -57.323   0.009
  0.095  -0.020   0.017   0.007 -65.646   0.030   0.009 -57.255
  0.006  -0.004   0.002  -0.034   0.030 -65.695  -0.035   0.027
 -0.036   0.004   0.009   7.258  -0.015   0.056   3.898  -0.019
  0.083  -0.000  -0.024  -0.015   7.207  -0.011  -0.019   3.833
  0.015   0.009   0.004   0.056  -0.011   7.271   0.067  -0.015
 -0.050  -0.027   0.016   0.006  -0.001  -0.037   0.006   0.000
  0.006   0.013  -0.008   0.087  -0.059  -0.001   0.075  -0.050
  0.052   0.012  -0.007   0.013   0.107   0.008   0.012   0.092
  0.044  -0.000   0.001  -0.001   0.029   0.090   0.000   0.024
  0.014  -0.003   0.002   0.045   0.002   0.008   0.040   0.001
 -0.032   0.021   0.162  -0.007   0.005   0.034  -0.006   0.003
  0.009  -0.002  -0.013  -0.068   0.045   0.005  -0.062   0.039
  0.014  -0.016  -0.143  -0.011  -0.087  -0.006  -0.010  -0.077
 -0.004  -0.008  -0.093   0.005  -0.028  -0.073   0.003  -0.022
 -0.012   0.002  -0.004  -0.029  -0.002  -0.010  -0.027  -0.002
  0.093   0.050  -0.066   0.001  -0.009  -0.025   0.002  -0.009
 -0.021  -0.017  -0.011   0.042  -0.033  -0.009   0.036  -0.028
 -0.061  -0.032   0.067   0.002   0.062   0.010   0.002   0.054
 -0.025  -0.014   0.052  -0.009   0.024   0.050  -0.009   0.022
  0.009   0.000   0.003   0.012   0.004   0.005   0.008   0.004
  0.005   0.000  -0.013   0.000   0.000  -0.013   0.000   0.000
  0.003   0.000  -0.013  -0.037  -0.072   0.029  -0.032  -0.052
 -0.003   0.001   0.006   0.022  -0.054  -0.032   0.012  -0.041
  0.001  -0.001  -0.000  -0.059  -0.011   0.047  -0.046  -0.014
  0.002  -0.001   0.002  -0.032   0.073   0.047  -0.026   0.052
 -0.001  -0.000   0.003  -0.028   0.016   0.010  -0.023   0.012
 -0.000  -0.000   0.000   0.022   0.019  -0.006   0.012   0.015
 -0.007  -0.006  -0.003  -0.006   0.002  -0.011  -0.005   0.001
 -0.005  -0.008   0.003   0.129   0.193  -0.077   0.119   0.182
  0.007  -0.003   0.013  -0.038   0.191   0.119  -0.039   0.170
 -0.000   0.003  -0.004   0.180   0.066  -0.164   0.168   0.059
 -0.005   0.006  -0.014   0.119  -0.225  -0.118   0.106  -0.203
  0.001   0.003  -0.004   0.082  -0.056  -0.018   0.078  -0.050
 -0.000   0.001  -0.001  -0.018  -0.060   0.018  -0.025  -0.055
 pseudopotential strength for first ion, spin component:           2
-79.750  16.878 -16.823  -0.046   0.082  -0.010  -0.041   0.073
 16.878   3.728  -6.521   0.005  -0.009   0.002   0.005  -0.009
-16.823  -6.521  15.661  -0.006   0.001  -0.016   0.000  -0.008
 -0.046   0.005  -0.006 -75.916   0.037   0.283 -66.152   0.030
  0.082  -0.009   0.001   0.037 -76.292  -0.149   0.030 -66.459
 -0.010   0.002  -0.016   0.283  -0.149 -75.863   0.237  -0.121
 -0.041   0.005   0.000 -66.152   0.030   0.237 -57.696   0.024
  0.073  -0.009  -0.008   0.030 -66.459  -0.121   0.024 -57.947
 -0.008   0.002  -0.012   0.237  -0.121 -66.104   0.199  -0.098
 -0.023   0.006   0.008   6.928   0.028   0.164   3.623   0.025
  0.043  -0.004  -0.011   0.028   6.660  -0.110   0.025   3.367
 -0.008   0.006   0.008   0.164  -0.110   6.939   0.152  -0.106
  0.302  -0.072   0.054   0.005   0.004  -0.035   0.005   0.004
  0.039  -0.013   0.029   0.077  -0.030   0.004   0.068  -0.029
 -0.245   0.071  -0.073   0.029   0.083  -0.006   0.024   0.074
 -0.156   0.051  -0.060   0.004  -0.006   0.073   0.004  -0.003
  0.030  -0.001  -0.002   0.044  -0.002  -0.000   0.040  -0.002
 -0.312   0.037   0.050  -0.004  -0.002   0.032  -0.003  -0.002
 -0.041   0.013   0.001  -0.056   0.010  -0.002  -0.051   0.011
  0.274  -0.043  -0.070  -0.029  -0.053   0.011  -0.025  -0.050
  0.183  -0.033  -0.058  -0.002   0.014  -0.052  -0.002   0.011
 -0.019   0.000  -0.014  -0.028   0.002   0.000  -0.026   0.001
  0.299   0.030   0.052  -0.005   0.001  -0.022  -0.003  -0.000
  0.039  -0.006   0.006   0.024   0.008   0.001   0.019   0.011
 -0.276  -0.027  -0.036   0.023   0.012  -0.010   0.021   0.009
 -0.188  -0.019  -0.024   0.001  -0.030   0.020  -0.000  -0.026
  0.011  -0.003   0.005   0.010  -0.002  -0.007   0.006  -0.001
  0.005   0.001  -0.012   0.007  -0.001   0.003   0.005  -0.001
  0.002   0.000  -0.005   0.019   0.021  -0.010   0.013   0.020
 -0.006  -0.000   0.021   0.001   0.021   0.009  -0.003   0.018
  0.002  -0.000  -0.007   0.020   0.014  -0.020   0.017   0.008
  0.004  -0.000  -0.016   0.009  -0.013  -0.009   0.007  -0.014
 -0.000  -0.000  -0.001   0.007  -0.000   0.004   0.005  -0.000
 -0.000   0.000  -0.000  -0.007  -0.006   0.005  -0.009  -0.005
 -0.007  -0.006  -0.005  -0.019   0.004  -0.087  -0.017   0.003
 -0.005  -0.003  -0.008  -0.036  -0.175   0.032  -0.036  -0.142
  0.002   0.008  -0.001   0.087  -0.131  -0.036   0.066  -0.112
 -0.002  -0.002   0.007  -0.089   0.032   0.057  -0.076   0.018
 -0.001  -0.005   0.010  -0.036   0.160   0.134  -0.033   0.129
  0.001   0.000   0.002  -0.023   0.013   0.049  -0.020   0.010
  0.001  -0.000  -0.000   0.105   0.035  -0.021   0.082   0.029
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005  -0.001   0.001   0.001   0.001  -0.002  -0.001  -0.000   0.000   0.000   0.001   0.000  -0.001  -0.001
 -0.004   0.855   0.002   0.113  -0.290  -0.029  -0.121   0.311   0.029   0.003  -0.008  -0.001   0.194  -0.057  -0.150  -0.082
  0.005   0.002   0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001   0.001
 -0.001   0.113   0.000   2.768  -0.154  -0.470  -0.824   0.168   0.499   0.024  -0.004  -0.012  -0.002   0.012  -0.003   0.057
  0.001  -0.290   0.000  -0.154   4.032   0.563   0.168  -2.179  -0.606  -0.005   0.057   0.015   0.016  -0.006  -0.027  -0.063
  0.001  -0.029   0.001  -0.470   0.563   2.894   0.499  -0.606  -0.960  -0.012   0.015   0.026   0.032   0.047   0.019   0.001
  0.001  -0.121  -0.000  -0.824   0.168   0.499   0.885  -0.184  -0.529  -0.023   0.005   0.013   0.002  -0.013   0.003  -0.062
 -0.002   0.311   0.000   0.168  -2.179  -0.606  -0.184   2.338   0.651   0.005  -0.059  -0.016  -0.018   0.008   0.028   0.067
 -0.001   0.029  -0.000   0.499  -0.606  -0.960  -0.529   0.651   1.033   0.013  -0.016  -0.026  -0.035  -0.051  -0.021  -0.002
 -0.000   0.003   0.000   0.024  -0.005  -0.012  -0.023   0.005   0.013   0.001  -0.000  -0.000   0.000   0.001  -0.000   0.002
  0.000  -0.008   0.000  -0.004   0.057   0.015   0.005  -0.059  -0.016  -0.000   0.002   0.000   0.001  -0.001   0.001  -0.001
  0.000  -0.001   0.000  -0.012   0.015   0.026   0.013  -0.016  -0.026  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.194  -0.001  -0.002   0.016   0.032   0.002  -0.018  -0.035   0.000   0.001   0.001   1.998   0.042  -0.010  -0.028
  0.000  -0.057  -0.001   0.012  -0.006   0.047  -0.013   0.008  -0.051   0.001  -0.001   0.001   0.042   1.869   0.132   0.180
 -0.001  -0.150   0.001  -0.003  -0.027   0.019   0.003   0.028  -0.021  -0.000   0.001   0.001  -0.010   0.132   1.900  -0.168
 -0.001  -0.082   0.001   0.057  -0.063   0.001  -0.062   0.067  -0.002   0.002  -0.001   0.001  -0.028   0.180  -0.168   1.813
 -0.000  -0.008   0.000   0.067  -0.020  -0.007  -0.073   0.022   0.007   0.003  -0.001   0.000  -0.007   0.039  -0.036  -0.043
  0.002  -0.043  -0.000   0.010   0.000  -0.015  -0.011  -0.000   0.016   0.000  -0.000  -0.000  -0.036  -0.002  -0.010  -0.005
 -0.000  -0.024  -0.000  -0.006   0.061   0.002   0.007  -0.067  -0.002  -0.000   0.002   0.000  -0.002  -0.038  -0.013  -0.009
 -0.001   0.077   0.000   0.033  -0.063  -0.042  -0.036   0.069   0.046   0.001  -0.002  -0.001  -0.011  -0.013  -0.029   0.020
 -0.001   0.065   0.000   0.000  -0.034  -0.010  -0.000   0.037   0.011  -0.000  -0.001  -0.000  -0.006  -0.008   0.020  -0.027
  0.000   0.010   0.000  -0.017  -0.003   0.013   0.019   0.003  -0.015  -0.001  -0.000   0.000  -0.001  -0.002   0.004  -0.000
 -0.000  -0.006  -0.000   0.002   0.000  -0.002  -0.002  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
 -0.000  -0.003  -0.000  -0.000   0.008   0.000   0.001  -0.009  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.002  -0.002
  0.000   0.010   0.000   0.004  -0.007  -0.005  -0.005   0.009   0.006   0.000  -0.000  -0.000  -0.000  -0.002   0.002   0.003
  0.000   0.008   0.000   0.000  -0.004  -0.001  -0.000   0.005   0.001   0.000  -0.000  -0.000  -0.001  -0.002   0.003   0.003
 -0.000   0.001   0.000  -0.002  -0.000   0.002   0.002   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001
 -0.001   0.003   0.000  -0.010   0.009   0.029   0.011  -0.010  -0.021  -0.000   0.000   0.001  -0.005   0.001   0.001  -0.000
 -0.001  -0.006  -0.000  -0.011   0.068   0.010   0.010  -0.060  -0.013  -0.000   0.002   0.000  -0.005  -0.005  -0.005  -0.003
  0.001  -0.023  -0.000  -0.044   0.042   0.021   0.037  -0.041  -0.023  -0.001   0.001   0.001   0.002  -0.001  -0.004  -0.007
 -0.000   0.019   0.000   0.015  -0.049  -0.010  -0.012   0.044   0.012   0.000  -0.001  -0.000  -0.003  -0.006  -0.001   0.009
 -0.001   0.023   0.000   0.020  -0.091  -0.062  -0.022   0.087   0.055   0.001  -0.002  -0.001  -0.003  -0.006   0.001   0.004
  0.000   0.004   0.000   0.009  -0.020  -0.033  -0.008   0.021   0.030   0.000  -0.001  -0.001  -0.000  -0.002  -0.000  -0.003
  0.000  -0.001   0.000  -0.027  -0.010   0.004   0.018   0.009  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.001   0.006   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.002   0.008   0.001   0.001  -0.004  -0.001  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.001  -0.000  -0.005   0.003   0.001   0.002  -0.003  -0.002  -0.000   0.000   0.000   0.000   0.002  -0.001  -0.000
 -0.000   0.001   0.000   0.001  -0.007   0.000  -0.001   0.003   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000
 -0.000   0.001   0.000   0.001  -0.008  -0.007  -0.001   0.006   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.000   0.000   0.000   0.001  -0.001  -0.004  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000  -0.005  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.001  -0.043   0.001  -0.016   0.043   0.016   0.017  -0.046  -0.017  -0.001   0.002   0.001   0.034  -0.093   0.067   0.098
 -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.016   0.000  -0.010   0.015   0.005   0.007  -0.013  -0.004  -0.001   0.001   0.001   0.007  -0.026   0.028   0.033
 -0.000   0.043  -0.000   0.015  -0.054  -0.018  -0.013   0.047   0.015   0.001  -0.003  -0.001  -0.017   0.086  -0.070  -0.098
 -0.000   0.016  -0.000   0.005  -0.018  -0.012  -0.004   0.015   0.008   0.001  -0.001  -0.001  -0.009   0.029  -0.026  -0.032
 -0.000   0.017  -0.000   0.007  -0.013  -0.004  -0.004   0.010   0.004   0.000  -0.000  -0.000  -0.008   0.028  -0.030  -0.035
  0.000  -0.046   0.000  -0.013   0.047   0.015   0.010  -0.039  -0.011  -0.000   0.002   0.001   0.019  -0.093   0.075   0.106
  0.000  -0.017   0.000  -0.004   0.015   0.008   0.004  -0.011  -0.003  -0.000   0.001   0.000   0.010  -0.031   0.029   0.034
  0.000  -0.001   0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.002  -0.000   0.001  -0.003  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.003  -0.003  -0.004
 -0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001  -0.001
  0.000   0.034  -0.000   0.007  -0.017  -0.009  -0.008   0.019   0.010   0.000  -0.000  -0.000  -0.016   0.045  -0.033  -0.048
 -0.000  -0.093   0.000  -0.026   0.086   0.029   0.028  -0.093  -0.031  -0.001   0.003   0.001   0.045  -0.165   0.132   0.183
  0.000   0.067  -0.000   0.028  -0.070  -0.026  -0.030   0.075   0.029   0.001  -0.003  -0.001  -0.033   0.132  -0.108  -0.148
  0.000   0.098  -0.000   0.033  -0.098  -0.032  -0.035   0.106   0.034   0.001  -0.004  -0.001  -0.048   0.183  -0.148  -0.205
  0.000   0.022  -0.000   0.008  -0.021  -0.007  -0.008   0.022   0.008   0.000  -0.001  -0.000  -0.011   0.040  -0.032  -0.044
 -0.001  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.006  -0.005   0.001   0.004
 -0.000   0.011  -0.000   0.003  -0.010  -0.003  -0.003   0.010   0.003   0.000  -0.000  -0.000  -0.006   0.026  -0.019  -0.024
  0.001  -0.010   0.000  -0.002   0.009   0.003   0.002  -0.009  -0.003  -0.000   0.000   0.000   0.002  -0.020   0.019   0.022
  0.001  -0.013   0.000  -0.003   0.011   0.004   0.003  -0.012  -0.004  -0.000   0.000   0.000   0.005  -0.024   0.021   0.032
  0.000  -0.003   0.000  -0.001   0.002   0.001   0.001  -0.002  -0.001  -0.000   0.000   0.000   0.001  -0.004   0.004   0.007
  0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.001  -0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.002   0.001   0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.000  -0.000   0.003  -0.001  -0.002  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.002
 -0.001  -0.000  -0.000   0.003  -0.001   0.001   0.001  -0.002  -0.001   0.000   0.000   0.000   0.001   0.002  -0.002  -0.000
  0.000  -0.002   0.000   0.002   0.006  -0.002  -0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.004   0.005   0.004
  0.001   0.000   0.000   0.001   0.003   0.003  -0.001   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.002   0.002
  0.000   0.001   0.000   0.002  -0.001   0.002  -0.001   0.002   0.001   0.000  -0.000  -0.000  -0.001   0.003  -0.002  -0.001
  0.000   0.001  -0.000   0.002  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.002  -0.003  -0.001   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.001   0.004   0.003  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.002   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0083: real time      0.0084
    FORNL :  cpu time      0.3765: real time      0.3776
    STRESS:  cpu time      3.8349: real time      3.8457
    FORCOR:  cpu time      0.4170: real time      0.4185
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1010.91255  1010.91255  1010.91255
  Ewald     338.71282 -2309.62166 -3373.19454 -1414.26559   976.76989 -1051.72169
  Hartree 23309.97420 21020.59236 20005.63445 -1315.23500   907.90664 -1247.09934
  E(xc)   -4576.53568 -4576.52967 -4575.47002    -0.39775     0.36294    -0.43755
  Local  -39054.25642-34121.95176-32031.44650  2724.57997 -1886.56647  2314.36056
  n-local   457.69816   446.48228   437.57654     9.23553    -5.45934     4.44303
  augment  3755.14483  3755.04146  3751.13160     2.83724     1.13628    -3.87522
  Kinetic 14758.16253 14775.06715 14774.75177    -6.80887     5.91494   -15.75090
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.18700    -0.00728    -0.10414    -0.05446     0.06489    -0.08109
  in kB      -0.13232    -0.00515    -0.07369    -0.03853     0.04591    -0.05738
  external pressure =       -0.07 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2264.33
      direct lattice vectors                 reciprocal lattice vectors
    13.702854162  0.178596383  0.197750773     0.072447554  0.041689449 -0.000929734
    -6.691409105 11.625609197 -0.119374051    -0.001116097  0.085376973  0.000231111
     0.201554059 -0.035563001 14.111028661    -0.001024716  0.000138025  0.070881540

  length of vectors
    13.705444692 13.414320526 14.112512839     0.083591403  0.085384581  0.070889081


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.936E+03 -.459E+03 -.792E+01   0.941E+03 0.455E+03 0.189E+02   -.416E+01 0.410E+01 -.110E+02
   -.197E+02 0.300E+03 0.168E+03   0.148E+02 -.299E+03 -.166E+03   0.490E+01 -.939E+00 -.218E+01
   -.506E+02 -.293E+03 -.135E+03   0.509E+02 0.304E+03 0.136E+03   -.276E+00 -.104E+02 -.177E+01
   0.394E+03 -.909E+02 0.955E+03   -.400E+03 0.844E+02 -.991E+03   0.650E+01 0.651E+01 0.354E+02
   0.219E+03 0.309E+03 -.216E+03   -.215E+03 -.310E+03 0.214E+03   -.350E+01 0.680E+00 0.213E+01
   -.421E+02 -.352E+03 -.267E+03   0.393E+02 0.351E+03 0.267E+03   0.285E+01 0.521E+00 -.808E+00
   -.314E+03 -.123E+03 0.245E+03   0.317E+03 0.125E+03 -.247E+03   -.253E+01 -.190E+01 0.136E+01
   0.271E+01 0.332E+03 0.310E+03   -.127E+02 -.325E+03 -.302E+03   0.100E+02 -.690E+01 -.790E+01
   -.699E+01 0.315E+03 0.197E+03   0.756E+01 -.313E+03 -.197E+03   -.565E+00 -.125E+01 0.236E+00
   -.166E+03 -.197E+03 0.183E+03   0.167E+03 0.193E+03 -.184E+03   -.870E+00 0.472E+01 0.155E+01
   0.471E+02 0.308E+03 0.842E+02   -.374E+02 -.311E+03 -.856E+02   -.969E+01 0.271E+01 0.141E+01
   -.247E+03 -.636E+02 -.198E+03   0.254E+03 0.580E+02 0.198E+03   -.673E+01 0.552E+01 0.453E+00
   0.217E+02 -.270E+03 -.115E+03   -.265E+02 0.267E+03 0.115E+03   0.473E+01 0.307E+01 -.334E-01
   0.236E+03 -.652E+02 0.308E+03   -.235E+03 0.697E+02 -.300E+03   -.733E+00 -.450E+01 -.817E+01
   -.293E+03 -.138E+03 0.164E+03   0.291E+03 0.138E+03 -.171E+03   0.151E+01 -.288E+00 0.751E+01
   0.535E+01 0.237E+03 0.301E+03   -.103E+01 -.242E+03 -.303E+03   -.429E+01 0.553E+01 0.219E+01
   -.207E+03 0.146E+03 -.203E+03   0.208E+03 -.148E+03 0.209E+03   -.596E+00 0.176E+01 -.516E+01
   -.212E+03 0.646E+02 -.283E+03   0.212E+03 -.683E+02 0.275E+03   0.560E+00 0.372E+01 0.752E+01
   0.316E+03 -.143E+03 0.265E+03   -.317E+03 0.148E+03 -.253E+03   0.117E+01 -.484E+01 -.123E+02
   0.270E+03 -.708E+02 0.253E+03   -.260E+03 0.689E+02 -.258E+03   -.969E+01 0.188E+01 0.532E+01
   0.659E+02 -.362E+03 -.320E+03   -.762E+02 0.361E+03 0.324E+03   0.103E+02 0.678E+00 -.379E+01
   0.180E+03 0.183E+03 -.189E+03   -.180E+03 -.176E+03 0.194E+03   0.646E+00 -.686E+01 -.473E+01
   0.315E+02 -.266E+03 -.354E+03   -.285E+02 0.263E+03 0.342E+03   -.296E+01 0.261E+01 0.122E+02
   0.105E+03 0.709E+02 -.109E+03   -.107E+03 -.693E+02 0.114E+03   0.174E+01 -.169E+01 -.551E+01
   0.112E+03 0.829E+02 -.999E+02   -.109E+03 -.865E+02 0.969E+02   -.335E+01 0.380E+01 0.310E+01
   -.956E+02 -.654E+02 -.119E+03   0.991E+02 0.674E+02 0.116E+03   -.372E+01 -.200E+01 0.387E+01
   0.101E+03 -.114E+03 0.866E+02   -.105E+03 0.117E+03 -.829E+02   0.364E+01 -.269E+01 -.384E+01
   0.909E+02 -.591E+02 0.128E+03   -.917E+02 0.593E+02 -.134E+03   0.818E+00 -.214E+00 0.648E+01
   -.395E+02 0.153E+03 -.164E+03   0.417E+02 -.151E+03 0.165E+03   -.233E+01 -.170E+01 -.246E+00
   -.769E+02 0.123E+03 -.133E+03   0.736E+02 -.122E+03 0.128E+03   0.336E+01 -.155E+01 0.548E+01
   -.850E+02 0.790E+02 -.890E+02   0.841E+02 -.799E+02 0.882E+02   0.883E+00 0.947E+00 0.803E+00
   0.446E+02 0.152E+03 0.536E+02   -.438E+02 -.150E+03 -.490E+02   -.774E+00 -.158E+01 -.485E+01
   0.160E+02 -.148E+03 0.848E+02   -.196E+02 0.151E+03 -.847E+02   0.378E+01 -.397E+01 -.660E-01
   -.117E+03 -.598E+02 0.868E+02   0.118E+03 0.575E+02 -.867E+02   -.100E+01 0.246E+01 -.111E+00
   0.124E+03 -.342E+02 -.905E+02   -.118E+03 0.290E+02 0.889E+02   -.615E+01 0.550E+01 0.174E+01
   0.791E+02 -.103E+03 0.775E+02   -.766E+02 0.101E+03 -.835E+02   -.263E+01 0.146E+01 0.625E+01
   0.915E+02 0.910E+02 -.223E+02   -.894E+02 -.861E+02 0.244E+02   -.210E+01 -.513E+01 -.221E+01
   -.139E+03 0.204E+03 -.921E+02   0.179E+03 -.203E+03 0.906E+02   -.397E+02 -.178E+01 0.150E+01
   -.188E+03 0.201E+03 -.852E+02   0.205E+03 -.217E+03 0.790E+02   -.170E+02 0.165E+02 0.615E+01
   0.597E+02 -.121E+03 -.315E+03   -.395E+02 0.136E+03 0.336E+03   -.202E+02 -.151E+02 -.214E+02
   -.301E+02 -.227E+03 0.326E+03   0.445E+02 0.232E+03 -.352E+03   -.145E+02 -.487E+01 0.267E+02
   0.197E+03 0.499E+02 -.125E+02   -.195E+03 -.185E+02 0.250E+02   -.248E+01 -.315E+02 -.126E+02
   0.685E+02 -.134E+03 -.310E+03   -.472E+02 0.152E+03 0.329E+03   -.214E+02 -.184E+02 -.198E+02
   -.698E+02 -.134E+03 0.208E+03   0.934E+02 0.115E+03 -.221E+03   -.236E+02 0.198E+02 0.136E+02
   0.495E+02 -.230E+03 -.230E+03   -.215E+02 0.253E+03 0.239E+03   -.281E+02 -.231E+02 -.971E+01
   0.235E+03 -.235E+03 0.257E+03   -.253E+03 0.253E+03 -.264E+03   0.189E+02 -.178E+02 0.693E+01
   0.148E+03 -.172E+03 0.459E+02   -.160E+03 0.192E+03 -.380E+02   0.124E+02 -.204E+02 -.792E+01
   -.227E+03 0.382E+02 -.391E+03   0.236E+03 -.542E+02 0.418E+03   -.928E+01 0.161E+02 -.279E+02
   -.771E+02 -.105E+03 0.341E+03   0.981E+02 0.916E+02 -.363E+03   -.211E+02 0.137E+02 0.221E+02
   0.168E+03 0.138E+03 -.383E+03   -.194E+03 -.131E+03 0.400E+03   0.261E+02 -.738E+01 -.170E+02
   0.281E+02 0.836E+02 0.212E+03   -.553E+02 -.102E+03 -.222E+03   0.273E+02 0.183E+02 0.981E+01
   0.113E+03 0.156E+03 -.410E+03   -.135E+03 -.146E+03 0.437E+03   0.222E+02 -.967E+01 -.275E+02
   -.842E+02 0.478E+02 0.156E+03   0.638E+02 -.552E+02 -.160E+03   0.205E+02 0.745E+01 0.333E+01
   0.791E+02 0.112E+03 -.320E+03   -.936E+02 -.973E+02 0.345E+03   0.146E+02 -.149E+02 -.251E+02
   0.659E+02 0.164E+03 0.470E+03   -.691E+02 -.172E+03 -.495E+03   0.316E+01 0.784E+01 0.254E+02
   -.149E+03 -.710E+02 -.213E+03   0.147E+03 0.684E+02 0.233E+03   0.276E+01 0.261E+01 -.208E+02
   -.121E+03 -.170E+03 -.213E+03   0.120E+03 0.172E+03 0.228E+03   0.505E+00 -.263E+01 -.160E+02
   0.301E+03 0.994E+02 0.163E+03   -.320E+03 -.128E+03 -.168E+03   0.191E+02 0.292E+02 0.535E+01
   -.210E+02 0.484E+03 -.595E+02   0.341E+02 -.512E+03 0.735E+02   -.132E+02 0.280E+02 -.141E+02
   -.292E+03 -.639E+02 0.536E+02   0.281E+03 0.856E+02 -.389E+02   0.113E+02 -.217E+02 -.147E+02
   0.309E+03 0.441E+02 0.120E+03   -.329E+03 -.704E+02 -.119E+03   0.195E+02 0.264E+02 -.916E+00
   0.493E+02 0.421E+03 -.197E+03   -.394E+02 -.443E+03 0.229E+03   -.989E+01 0.225E+02 -.325E+02
   0.328E+03 -.184E+03 -.107E+03   -.350E+03 0.173E+03 0.136E+03   0.228E+02 0.105E+02 -.295E+02
   -.140E+03 0.380E+03 0.417E+02   0.168E+03 -.398E+03 -.353E+02   -.285E+02 0.183E+02 -.642E+01
   0.844E+02 -.391E+03 0.209E+02   -.109E+03 0.406E+03 -.407E+02   0.244E+02 -.143E+02 0.199E+02
   -.350E+03 0.767E+02 -.298E+02   0.374E+03 -.627E+02 0.184E+02   -.240E+02 -.140E+02 0.115E+02
   0.222E+03 -.316E+03 -.474E+02   -.258E+03 0.328E+03 0.463E+02   0.366E+02 -.119E+02 0.104E+01
   0.101E+03 -.383E+03 0.657E+01   -.128E+03 0.398E+03 -.230E+02   0.266E+02 -.150E+02 0.165E+02
   -.391E+03 -.276E+03 -.209E+03   0.408E+03 0.293E+03 0.224E+03   -.171E+02 -.166E+02 -.153E+02
   -.250E+03 -.111E+03 -.118E+03   0.270E+03 0.139E+03 0.117E+03   -.195E+02 -.277E+02 0.150E+01
   0.349E+03 0.278E+03 -.148E+01   -.358E+03 -.300E+03 -.148E+02   0.899E+01 0.223E+02 0.164E+02
   0.258E+02 0.255E+03 0.473E+02   -.224E+02 -.264E+03 -.514E+02   -.338E+01 0.870E+01 0.414E+01
   0.385E+02 0.168E+03 0.178E+03   -.579E+02 -.156E+03 -.174E+03   0.195E+02 -.120E+02 -.379E+01
   -.104E+03 -.252E+03 -.228E+03   0.114E+03 0.260E+03 0.237E+03   -.973E+01 -.846E+01 -.847E+01
   -.718E+02 -.371E+03 -.322E+03   0.753E+02 0.388E+03 0.334E+03   -.354E+01 -.165E+02 -.118E+02
   0.183E+03 0.181E+03 -.335E+03   -.211E+03 -.166E+03 0.358E+03   0.281E+02 -.147E+02 -.236E+02
   -.106E+03 0.234E+03 0.354E+03   0.958E+02 -.246E+03 -.384E+03   0.107E+02 0.114E+02 0.307E+02
   0.523E+02 -.291E+03 0.383E+03   -.347E+02 0.287E+03 -.397E+03   -.177E+02 0.416E+01 0.147E+02
   0.143E+03 0.309E+03 -.367E+03   -.159E+03 -.314E+03 0.396E+03   0.160E+02 0.568E+01 -.290E+02
   0.416E+02 0.405E+03 0.304E+03   -.443E+02 -.424E+03 -.320E+03   0.271E+01 0.193E+02 0.158E+02
   0.183E+03 0.824E+02 -.241E+03   -.202E+03 -.914E+02 0.272E+03   0.190E+02 0.908E+01 -.312E+02
   -.150E+03 -.147E+03 0.345E+03   0.167E+03 0.129E+03 -.370E+03   -.180E+02 0.181E+02 0.256E+02
   -.355E+03 -.824E+02 0.458E+03   0.373E+03 0.821E+02 -.482E+03   -.183E+02 0.305E+00 0.246E+02
   -.345E+02 -.167E+03 -.385E+03   0.577E+02 0.178E+03 0.415E+03   -.233E+02 -.115E+02 -.300E+02
   0.832E+02 0.254E+03 0.484E+03   -.890E+02 -.266E+03 -.509E+03   0.577E+01 0.112E+02 0.250E+02
   0.198E+03 -.655E+02 0.292E+03   -.190E+03 0.883E+02 -.309E+03   -.808E+01 -.228E+02 0.164E+02
   -.190E+03 0.117E+03 -.146E+03   0.187E+03 -.136E+03 0.131E+03   0.271E+01 0.195E+02 0.147E+02
   0.252E+03 -.547E+02 0.363E+03   -.253E+03 0.827E+02 -.383E+03   0.113E+01 -.281E+02 0.201E+02
   0.917E+02 0.270E+01 0.305E+03   -.758E+02 0.179E+02 -.319E+03   -.159E+02 -.207E+02 0.136E+02
   -.155E+03 -.281E+02 -.343E+03   0.147E+03 0.827E+01 0.368E+03   0.849E+01 0.199E+02 -.258E+02
   -.240E+03 0.909E+02 -.300E+03   0.241E+03 -.119E+03 0.312E+03   -.952E+00 0.278E+02 -.116E+02
   0.332E+03 -.379E+03 0.153E+03   -.352E+03 0.397E+03 -.163E+03   0.202E+02 -.181E+02 0.916E+01
   0.224E+03 -.486E+03 0.487E+02   -.234E+03 0.511E+03 -.511E+02   0.978E+01 -.244E+02 0.244E+01
   0.539E+02 0.184E+03 -.203E+03   -.483E+02 -.184E+03 0.198E+03   -.562E+01 -.153E+00 0.496E+01
   -.493E+03 0.875E+02 -.174E+03   0.533E+03 -.797E+02 0.165E+03   -.400E+02 -.782E+01 0.999E+01
   0.151E+03 0.200E+03 -.630E+02   -.158E+03 -.199E+03 0.364E+02   0.677E+01 -.962E+00 0.267E+02
   0.236E+03 0.176E+03 -.824E+02   -.251E+03 -.192E+03 0.601E+02   0.146E+02 0.159E+02 0.224E+02
   -.239E+03 -.303E+02 -.626E+02   0.244E+03 0.343E+02 0.371E+02   -.548E+01 -.397E+01 0.256E+02
   -.363E+03 -.510E+02 -.359E+02   0.383E+03 0.662E+02 0.957E+01   -.207E+02 -.153E+02 0.264E+02
   0.365E+02 -.126E+03 -.320E+02   -.378E+02 0.126E+03 0.400E+01   0.136E+01 -.505E+00 0.281E+02
   0.346E+03 0.554E+02 0.652E+01   -.363E+03 -.679E+02 0.213E+02   0.173E+02 0.125E+02 -.279E+02
   -.751E+02 0.351E+03 0.200E+02   0.781E+02 -.372E+03 0.585E+01   -.305E+01 0.211E+02 -.259E+02
   0.192E+03 0.320E+02 0.215E+03   -.193E+03 -.316E+02 -.211E+03   0.103E+01 -.348E+00 -.321E+01
   0.327E+03 0.318E+02 0.252E+02   -.358E+03 -.426E+02 -.289E+02   0.311E+02 0.109E+02 0.375E+01
   -.246E+03 0.277E+03 -.883E+02   0.256E+03 -.288E+03 0.965E+02   -.100E+02 0.108E+02 -.829E+01
   -.132E+03 0.496E+03 -.312E+02   0.137E+03 -.523E+03 0.367E+02   -.506E+01 0.277E+02 -.550E+01
   -.231E+02 -.315E+03 -.362E+02   0.373E+02 0.312E+03 0.605E+02   -.143E+02 0.337E+01 -.244E+02
   -.261E+03 -.254E+03 0.111E+03   0.281E+03 0.267E+03 -.902E+02   -.202E+02 -.130E+02 -.205E+02
   0.265E+00 -.291E+02 -.101E+03   -.763E+01 0.190E+02 0.104E+03   0.738E+01 0.101E+02 -.332E+01
 -----------------------------------------------------------------------------------------------
   0.226E+02 -.181E+02 0.304E+02   -.519E-12 0.536E-12 0.131E-11   -.228E+02 0.183E+02 -.304E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81735      8.67563      8.56388        -0.001875     -0.003232      0.007671
     -1.37772      5.14490      7.70891         0.020288     -0.007892      0.070704
     12.16146      2.86868      1.59440        -0.031851      0.020482      0.010529
      2.68860      7.61129      6.12014         0.001752      0.011898     -0.009251
      3.95177      3.92149      6.17653         0.000171     -0.022040      0.029711
     -1.20426     10.36904     10.77057         0.008882     -0.005080      0.002553
      8.51256      6.60862      3.26001        -0.009776      0.002597     -0.005132
      8.41631      1.47533      3.30369        -0.006416      0.009995      0.008956
      8.62509      9.00573     12.87243         0.008331      0.018491      0.030055
     -3.66191     11.43133     12.55353         0.001507     -0.001819     -0.019098
      5.62193      8.68601     12.94408         0.005637     -0.002433     -0.027539
     -5.18109      9.09489      1.76730         0.019781     -0.007158      0.000497
      1.66355      2.80025      1.55787        -0.004183      0.011402     -0.009646
     -1.24923      2.57300     12.54742         0.016570     -0.000255     -0.002651
      9.96210      4.12585      3.49293        -0.022888     -0.008345      0.006320
      5.45472      1.45456      2.90828         0.028376      0.001924     -0.000774
      1.82194      5.10934     10.76824        -0.002044      0.016837      0.027528
      8.49766      1.29589      6.23585         0.009927     -0.020119     -0.010334
     -1.37636     10.43782      7.79424        -0.008994     -0.010166     -0.008912
      5.54656      6.68619      3.20345         0.010255      0.017163     -0.023379
      1.90893     10.29930     10.98900        -0.002858     -0.009239      0.013875
     -2.66842      7.74786     10.77827        -0.001550     -0.012083      0.005255
      8.42090      6.44916      6.48118         0.000043     -0.003796      0.008425
     -1.23262      5.08773     10.86447         0.025786     -0.015845      0.024188
      5.43675      1.38368      6.15628         0.006896      0.011295     -0.016394
      5.44388      6.46159      6.44667        -0.014443      0.016285     -0.001862
     -2.95714      7.68673      7.65551        -0.048747      0.016390     -0.016448
      3.88441      4.14658      3.00378        -0.019310      0.013022     -0.012832
      3.56565      7.72615     11.23999         0.005140      0.013982     -0.005946
     10.08543      3.99247      6.57597        -0.060299     -0.004371      0.022192
      3.04218      0.11881      1.77401        -0.004183      0.007702     -0.029225
      1.57258      5.14188      7.61495         0.022290      0.029810     -0.038054
      1.77039     10.26699      7.75724         0.002456     -0.020180      0.016891
      1.99997      2.64402     12.57813        -0.029312      0.015102      0.031066
      5.39572      9.32690      1.94162         0.026754     -0.005084      0.056220
      4.29485     11.52687     12.52776        -0.010667     -0.002173     -0.005489
     10.76600      0.27760      1.53601         0.010287      0.027358     -0.004080
     12.02333      1.11339      1.49197        -0.031820     -0.061640     -0.000704
     -1.29595      8.75334     10.55273         0.006849      0.005124     -0.000170
      0.19209      5.41639     11.29534         0.007041     -0.005063      0.003332
     -1.92602      6.56180      7.15614         0.002843     -0.003340     -0.011060
      1.96931      6.61377      7.43663        -0.020173     -0.033854      0.008560
      6.83201      1.78076      6.62913        -0.023085      0.006283      0.003141
      5.13997     10.29869     12.36023         0.011269     -0.002920      0.002039
      6.78710      9.83751      2.16171        -0.017538     -0.003762      0.004219
     -5.07632     10.43807     12.40664        -0.001702     -0.024178     -0.018805
      8.63273      3.01416      3.64069         0.003736     -0.008777     -0.001881
      4.93775      5.02756      6.86448        -0.010161     -0.022380      0.008457
      4.79364      3.05002      2.49231         0.001172      0.009503     -0.007869
      2.44681      8.73520     11.53891         0.008361     -0.023637      0.006401
      0.32565      9.91989      7.54274        -0.004954      0.001150      0.007918
      9.07889      4.96158      7.19871         0.012203     -0.010805     -0.007601
      0.47883      2.46334     12.49677         0.018764     -0.009363     -0.008443
      2.27448      1.34932      2.28230        -0.001367      0.014591      0.015628
      7.06418      6.45830      2.51621        -0.004030      0.009166      0.002293
     11.26312      3.24864      2.81814         0.024177     -0.010089     -0.017178
     -2.21488     10.85372     11.89347        -0.015066      0.003015      0.025431
     -1.65473      3.68125     11.23824        -0.001188      0.007470     -0.011518
     11.40049      4.07457      7.46893         0.013328      0.000864      0.014718
      4.35155      7.45787      6.96543         0.006692     -0.016975     -0.007854
      4.98915      0.05163      6.70433         0.005583     -0.013108      0.005506
      4.40045      7.49743     12.49025         0.000088      0.004109      0.013174
      4.91891      8.32898      2.98015         0.014568      0.011424     -0.015903
      4.47790      0.18411      2.30140         0.005574     -0.003938     -0.018795
     -4.21458      7.54939      6.81731         0.034243      0.017743      0.031697
      2.44146      3.81449     11.68555        -0.000215     -0.019504      0.001727
      2.44494      4.01909      2.57688         0.027038      0.001475      0.001211
      3.02370     11.47567     11.70856         0.010951      0.006035      0.009486
      8.95739      8.14124      3.15592         0.013619      0.014622     -0.003228
      2.18972     11.61571      7.24848        -0.008091      0.018689     -0.003465
      2.43042      4.21940      6.70905        -0.002058     -0.000570      0.002967
     -3.95792      8.16184     11.75646        -0.002589     -0.002380      0.013355
      9.60680      0.91191      2.22958         0.015257     -0.002808     -0.006334
     -0.00996      2.94152      1.65660         0.038932      0.000591      0.008526
      0.31837     10.76126     11.16533        -0.018260     -0.002435     -0.008667
     -2.20076      6.12203     11.33209        -0.015632      0.012337      0.015481
      0.13214      4.93319      7.07490        -0.035219     -0.003359      0.000169
      2.64693      9.14663      7.03358        -0.012003      0.000047     -0.013553
      4.42552      2.47853      6.72322        -0.012567      0.021739     -0.002492
      7.19671      8.35839     12.49095         0.008077      0.003502     -0.001084
      4.37329     10.57088      2.17033         0.018083      0.016053     -0.008138
      2.68421      1.41137     12.04061         0.015056     -0.025570     -0.011753
      9.60309      5.58324      2.69372         0.000280      0.012366     -0.004852
      6.75766      6.71666      7.13203        -0.012113     -0.000670      0.010887
      7.07969      1.19049      2.49828        -0.007520      0.005153      0.001206
     -2.29355      9.01106      7.35641        -0.001286     -0.001963      0.002206
      2.90423      6.43487     10.76352        -0.003004     -0.009652      0.008629
      4.37695      5.52550      2.64813        -0.001976     -0.010509     -0.004957
     11.74408      1.17285     12.39459        -0.008905     -0.011901     -0.003677
     -4.31098     10.51993      2.23039         0.001915     -0.020459      0.029805
      9.60767      2.55812      6.71220         0.013306      0.035615      0.005719
     11.85395      3.27409     14.25511         0.000642      0.004350     -0.008034
     -1.55546     11.07355      9.34030        -0.012755     -0.001201      0.000228
     -1.19245      5.12391      9.28926         0.001396      0.009193     -0.089284
      4.53861      8.23207     10.15825        -0.007991     -0.006872      0.024269
      5.30015      1.44808      4.66488         0.001239     -0.003306     -0.008639
      5.10169      8.83656      0.55284         0.019506      0.010571     -0.007833
      3.07502      0.12910      0.26585        -0.021348     -0.003960      0.017545
     10.51410      4.38898      5.19362         0.010858      0.003368     -0.011602
      5.43196      6.52600      4.95757         0.005988     -0.006039     -0.003005
     -3.24248      7.40738      9.10545        -0.001114     -0.000293     -0.008505
      1.69485      4.68698      9.03605        -0.002770     -0.006805     -0.001330
      3.91070      4.04405      4.59481         0.001683      0.002444     -0.041968
      3.78572     11.51834     14.07839         0.020044     -0.000588      0.011408
      8.72469      8.82672      0.33343        -0.006541      0.018032     -0.016042
      8.59701      0.62332      4.66341        -0.001676      0.009609     -0.002959
      2.29908     10.09366      9.20379        -0.008511      0.005725     -0.008786
      2.41039      2.97240     14.01602        -0.010173     -0.016640     -0.031306
      8.24903      6.23743      4.83103        -0.006692      0.008936     -0.003651
 -----------------------------------------------------------------------------------
    total drift:                               -0.218879      0.203940     -0.008675


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.53002640 eV

  energy  without entropy=    -1001.50777670  energy(sigma->0) =    -1001.51890155
 


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


    POTLOK:  cpu time      2.3065: real time      2.3125


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


 stress matrix after NEB project (eV)
     -0.18700     -0.05755     -0.08109
     -0.05446     -0.00728      0.06544
     -0.07999      0.06489     -0.10414
  FORCES: max atom, RMS     0.089767    0.028202
  FORCE total and by dimension    0.294443    0.089284
  Stress total and by dimension    0.271316    0.187000


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


    WAVPRE:  cpu time     11.3050: real time     11.4690
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0025: real time      0.0025

 real space projection operators:
  total allocation   :      45274.76 KBytes
  max/ min on nodes  :       1713.59       1001.60

    ORTHCH:  cpu time      0.1964: real time      0.1972
    POTLOK:  cpu time      2.3533: real time      2.3594
    EDDIAG:  cpu time      0.6970: real time      0.6991
     LOOP+:  cpu time    450.6259: real time    451.8888


--------------------------------------- Ionic step        2  -------------------------------------------




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


    TRIAL :  cpu time      3.3853: real time      3.3943
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      3.3933: real time      3.4023

 eigenvalue-minimisations  :  2700
 total energy-change (2. order) : 0.1684501E-01  (-0.1594851E+00)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820622 magnetization      -0.5252291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64337.14459863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.07187274
  PAW double counting   =     84621.50302228   -92057.09768871
  entropy T*S    EENTRO =        -0.02129863
  eigenvalues    EBANDS =    -21678.75298542
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.51318139 eV

  energy without entropy =    -1001.49188276  energy(sigma->0) =    -1001.50253208


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




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


    TRIAL :  cpu time      4.3722: real time      4.3843
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      4.3742: real time      4.3866

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.1416004E-01  (-0.1416004E-01)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820622 magnetization      -0.5252291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64337.14459863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.07187274
  PAW double counting   =     84621.50302228   -92057.09768871
  entropy T*S    EENTRO =        -0.02129940
  eigenvalues    EBANDS =    -21678.76714469
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52734143 eV

  energy without entropy =    -1001.50604203  energy(sigma->0) =    -1001.51669173


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




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


    TRIAL :  cpu time      4.0664: real time      4.0773
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.0679: real time      4.0792

 eigenvalue-minimisations  :  3570
 total energy-change (2. order) :-0.4684019E-03  (-0.4684018E-03)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820622 magnetization      -0.5252291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64337.14459863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.07187274
  PAW double counting   =     84621.50302228   -92057.09768871
  entropy T*S    EENTRO =        -0.02129939
  eigenvalues    EBANDS =    -21678.76761311
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52780983 eV

  energy without entropy =    -1001.50651045  energy(sigma->0) =    -1001.51716014


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




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


    TRIAL :  cpu time      4.4146: real time      4.4264
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.4161: real time      4.4282

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.3928821E-04  (-0.3928913E-04)
 number of electron     771.0000155 magnetization      -1.0000003
 augmentation part      163.9820622 magnetization      -0.5252291

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64337.14459863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.07187274
  PAW double counting   =     84621.50302228   -92057.09768871
  entropy T*S    EENTRO =        -0.02129938
  eigenvalues    EBANDS =    -21678.76765240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52784912 eV

  energy without entropy =    -1001.50654974  energy(sigma->0) =    -1001.51719943


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




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


    TRIAL :  cpu time      4.0492: real time      4.0601
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1987: real time      0.1992
    --------------------------------------------
      LOOP:  cpu time      4.2495: real time      4.2612

 eigenvalue-minimisations  :  3560
 total energy-change (2. order) :-0.4631947E-05  (-0.4630350E-05)
 number of electron     771.0000163 magnetization      -1.0000003
 augmentation part      163.9781444 magnetization      -0.5337777

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64337.14459863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.07187274
  PAW double counting   =     84621.50302228   -92057.09768871
  entropy T*S    EENTRO =        -0.02129938
  eigenvalues    EBANDS =    -21678.76765704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52785375 eV

  energy without entropy =    -1001.50655437  energy(sigma->0) =    -1001.51720406


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




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


    POTLOK:  cpu time      0.4490: real time      0.4503
    SETDIJ:  cpu time      1.8110: real time      1.8157
    TRIAL :  cpu time      2.5401: real time      2.5470
    CORREC:  cpu time      3.5369: real time      3.5467
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.5374: real time      8.5611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1136050E-01  (-0.4818919E-02)
 number of electron     771.0000163 magnetization      -1.0000003
 augmentation part      163.9924173 magnetization      -0.5292277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64327.83261963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76708498
  PAW double counting   =     84631.44628588   -92066.69544177
  entropy T*S    EENTRO =        -0.02190881
  eigenvalues    EBANDS =    -21688.10899833
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.51649326 eV

  energy without entropy =    -1001.49458445  energy(sigma->0) =    -1001.50553885


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




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


    POTLOK:  cpu time      0.4785: real time      0.4796
    SETDIJ:  cpu time      1.8959: real time      1.9009
    TRIAL :  cpu time      2.5003: real time      2.5075
    CORREC:  cpu time      3.4452: real time      3.4544
    CHARGE:  cpu time      0.1990: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time      8.5200: real time      8.5432

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4969936E-02  (-0.1733959E-02)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9889592 magnetization      -0.5242942

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64332.25029159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.88219983
  PAW double counting   =     84637.00630981   -92073.55673554
  entropy T*S    EENTRO =        -0.02244394
  eigenvalues    EBANDS =    -21682.50953188
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52146319 eV

  energy without entropy =    -1001.49901925  energy(sigma->0) =    -1001.51024122


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




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


    POTLOK:  cpu time      0.4499: real time      0.4513
    SETDIJ:  cpu time      1.8553: real time      1.8601
    TRIAL :  cpu time      2.5132: real time      2.5201
    CORREC:  cpu time      3.5102: real time      3.5197
    CHARGE:  cpu time      0.1991: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.5288: real time      8.5521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730794E-02  (-0.1683486E-03)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9862575 magnetization      -0.5241681

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64333.50792878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87982768
  PAW double counting   =     84639.09631655   -92075.13418340
  entropy T*S    EENTRO =        -0.02241694
  eigenvalues    EBANDS =    -21681.76327708
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52319399 eV

  energy without entropy =    -1001.50077705  energy(sigma->0) =    -1001.51198552


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




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


    POTLOK:  cpu time      0.4491: real time      0.4502
    SETDIJ:  cpu time      1.8865: real time      1.8914
    TRIAL :  cpu time      2.5302: real time      2.5375
    CORREC:  cpu time      3.5156: real time      3.5251
    CHARGE:  cpu time      0.1992: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      8.5815: real time      8.6055

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1679732E-03  (-0.9591192E-03)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9904806 magnetization      -0.5224276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64333.04256022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86831043
  PAW double counting   =     84638.06463563   -92073.79427401
  entropy T*S    EENTRO =        -0.02237433
  eigenvalues    EBANDS =    -21682.52555183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52336196 eV

  energy without entropy =    -1001.50098763  energy(sigma->0) =    -1001.51217479


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




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


    POTLOK:  cpu time      0.5003: real time      0.5015
    SETDIJ:  cpu time      1.8866: real time      1.8915
    TRIAL :  cpu time      2.5639: real time      2.5712
    CORREC:  cpu time      3.5399: real time      3.5493
    CHARGE:  cpu time      0.2012: real time      0.2016
    --------------------------------------------
      LOOP:  cpu time      8.6956: real time      8.7191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8273317E-03  (-0.3827246E-03)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9942375 magnetization      -0.5223670

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.62833639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97012104
  PAW double counting   =     84634.42562615   -92070.17995261
  entropy T*S    EENTRO =        -0.02243220
  eigenvalues    EBANDS =    -21681.01776814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52418929 eV

  energy without entropy =    -1001.50175709  energy(sigma->0) =    -1001.51297319


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




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


    POTLOK:  cpu time      0.4502: real time      0.4516
    SETDIJ:  cpu time      1.8507: real time      1.8556
    TRIAL :  cpu time      2.5126: real time      2.5195
    CORREC:  cpu time      3.4640: real time      3.4735
    CHARGE:  cpu time      0.1991: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.4781: real time      8.5013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3894833E-03  (-0.1912254E-03)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9928965 magnetization      -0.5234457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.97394765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.02757419
  PAW double counting   =     84633.62875108   -92069.56643722
  entropy T*S    EENTRO =        -0.02240717
  eigenvalues    EBANDS =    -21679.54658196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52457878 eV

  energy without entropy =    -1001.50217161  energy(sigma->0) =    -1001.51337519


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8614: real time      1.8662
    TRIAL :  cpu time      2.4979: real time      2.5051
    CORREC:  cpu time      3.4696: real time      3.4790
    CHARGE:  cpu time      0.2031: real time      0.2036
    --------------------------------------------
      LOOP:  cpu time      8.4843: real time      8.5078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1962549E-03  (-0.7419551E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9926525 magnetization      -0.5242004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.80966893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.02460563
  PAW double counting   =     84632.70583630   -92068.45529243
  entropy T*S    EENTRO =        -0.02242053
  eigenvalues    EBANDS =    -21679.89634342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52477503 eV

  energy without entropy =    -1001.50235451  energy(sigma->0) =    -1001.51356477


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




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


    POTLOK:  cpu time      0.4506: real time      0.4519
    SETDIJ:  cpu time      1.8652: real time      1.8700
    TRIAL :  cpu time      2.5746: real time      2.5816
    CORREC:  cpu time      3.5638: real time      3.5736
    CHARGE:  cpu time      0.2000: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.6550: real time      8.6790

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7261943E-04  (-0.1152114E-03)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9925295 magnetization      -0.5250317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.71367650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.01541590
  PAW double counting   =     84632.81615094   -92068.54752000
  entropy T*S    EENTRO =        -0.02242930
  eigenvalues    EBANDS =    -21680.00129245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52484765 eV

  energy without entropy =    -1001.50241835  energy(sigma->0) =    -1001.51363300


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




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


    POTLOK:  cpu time      0.4700: real time      0.4711
    SETDIJ:  cpu time      1.8599: real time      1.8647
    TRIAL :  cpu time      2.5143: real time      2.5215
    CORREC:  cpu time      3.4287: real time      3.4378
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.4735: real time      8.4965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184882E-03  (-0.9510059E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9906346 magnetization      -0.5251539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.49606172
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.99705764
  PAW double counting   =     84633.26808660   -92069.05576607
  entropy T*S    EENTRO =        -0.02237213
  eigenvalues    EBANDS =    -21680.14434828
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52496614 eV

  energy without entropy =    -1001.50259401  energy(sigma->0) =    -1001.51378007


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




--------------------------------------- Iteration      2(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      1.9402: real time      1.9453
    TRIAL :  cpu time      2.5396: real time      2.5467
    CORREC:  cpu time      3.4421: real time      3.4516
    CHARGE:  cpu time      0.1990: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time      8.5793: real time      8.6031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9529493E-04  (-0.4995265E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9900077 magnetization      -0.5242024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.90979478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97387451
  PAW double counting   =     84633.12043743   -92068.84359077
  entropy T*S    EENTRO =        -0.02239648
  eigenvalues    EBANDS =    -21680.77211068
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52506143 eV

  energy without entropy =    -1001.50266496  energy(sigma->0) =    -1001.51386319


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




--------------------------------------- Iteration      2(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8548: real time      1.8600
    TRIAL :  cpu time      2.5205: real time      2.5279
    CORREC:  cpu time      3.4806: real time      3.4901
    CHARGE:  cpu time      0.2017: real time      0.2025
    --------------------------------------------
      LOOP:  cpu time      8.5096: real time      8.5338

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4986857E-04  (-0.4460462E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9872516 magnetization      -0.5233144

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.97032688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97075242
  PAW double counting   =     84633.55094412   -92069.32080347
  entropy T*S    EENTRO =        -0.02239813
  eigenvalues    EBANDS =    -21680.66177600
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52511130 eV

  energy without entropy =    -1001.50271317  energy(sigma->0) =    -1001.51391224


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




--------------------------------------- Iteration      2(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4859: real time      0.4871
    SETDIJ:  cpu time      1.8596: real time      1.8645
    TRIAL :  cpu time      2.5339: real time      2.5409
    CORREC:  cpu time      3.4885: real time      3.4981
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.5690: real time      8.5922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4023599E-04  (-0.4668769E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9844451 magnetization      -0.5228156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.80246469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.96229212
  PAW double counting   =     84633.55151636   -92069.23321729
  entropy T*S    EENTRO =        -0.02242913
  eigenvalues    EBANDS =    -21680.90937489
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52515154 eV

  energy without entropy =    -1001.50272240  energy(sigma->0) =    -1001.51393697


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




--------------------------------------- Iteration      2(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4495: real time      0.4508
    SETDIJ:  cpu time      1.8446: real time      1.8492
    TRIAL :  cpu time      2.4867: real time      2.4939
    CORREC:  cpu time      3.4370: real time      3.4462
    CHARGE:  cpu time      0.2000: real time      0.2008
    --------------------------------------------
      LOOP:  cpu time      8.4190: real time      8.4422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2878757E-04  (-0.3475378E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9842137 magnetization      -0.5238857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.94852574
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.96397291
  PAW double counting   =     84633.69837585   -92069.38273908
  entropy T*S    EENTRO =        -0.02236337
  eigenvalues    EBANDS =    -21680.76233011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52518033 eV

  energy without entropy =    -1001.50281695  energy(sigma->0) =    -1001.51399864


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




--------------------------------------- Iteration      2(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4509: real time      0.4520
    SETDIJ:  cpu time      1.8414: real time      1.8463
    TRIAL :  cpu time      2.4815: real time      2.4883
    CORREC:  cpu time      3.4248: real time      3.4342
    CHARGE:  cpu time      0.1992: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.3990: real time      8.4217

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3557738E-04  (-0.2418652E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9858831 magnetization      -0.5243851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.61760839
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.95871239
  PAW double counting   =     84633.05762539   -92068.69288365
  entropy T*S    EENTRO =        -0.02238580
  eigenvalues    EBANDS =    -21681.13719326
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52521590 eV

  energy without entropy =    -1001.50283011  energy(sigma->0) =    -1001.51402301


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




--------------------------------------- Iteration      2(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4528
    SETDIJ:  cpu time      1.8832: real time      1.8882
    TRIAL :  cpu time      2.5018: real time      2.5089
    CORREC:  cpu time      3.5193: real time      3.5287
    CHARGE:  cpu time      0.1997: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.5566: real time      8.5804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431191E-04  (-0.1680461E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9865902 magnetization      -0.5244595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.86262799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.96722751
  PAW double counting   =     84633.10102089   -92068.82794404
  entropy T*S    EENTRO =        -0.02240338
  eigenvalues    EBANDS =    -21680.80902577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52524021 eV

  energy without entropy =    -1001.50283684  energy(sigma->0) =    -1001.51403853


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




--------------------------------------- Iteration      2(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4814: real time      0.4825
    SETDIJ:  cpu time      1.8661: real time      1.8710
    TRIAL :  cpu time      2.4925: real time      2.4993
    CORREC:  cpu time      3.4581: real time      3.4676
    CHARGE:  cpu time      0.1994: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.4982: real time      8.5236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1611706E-04  (-0.8420282E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9862329 magnetization      -0.5245195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.96002501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97035862
  PAW double counting   =     84632.98140510   -92068.70988729
  entropy T*S    EENTRO =        -0.02237766
  eigenvalues    EBANDS =    -21680.71319936
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52525633 eV

  energy without entropy =    -1001.50287867  energy(sigma->0) =    -1001.51406750


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




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


    POTLOK:  cpu time      0.4621: real time      0.4635
    SETDIJ:  cpu time      1.8613: real time      1.8660
    TRIAL :  cpu time      2.4814: real time      2.4885
    CORREC:  cpu time      3.4303: real time      3.4396
    CHARGE:  cpu time      0.1989: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.4356: real time      8.4587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7918105E-05  (-0.7954401E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9865713 magnetization      -0.5240043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.80096320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.96765972
  PAW double counting   =     84632.59175545   -92068.25984800
  entropy T*S    EENTRO =        -0.02239309
  eigenvalues    EBANDS =    -21680.92998554
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52526425 eV

  energy without entropy =    -1001.50287116  energy(sigma->0) =    -1001.51406771


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8473: real time      1.8522
    TRIAL :  cpu time      2.5059: real time      2.5129
    CORREC:  cpu time      3.4417: real time      3.4511
    CHARGE:  cpu time      0.1992: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.4478: real time      8.4708

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7959025E-05  (-0.2909169E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9868702 magnetization      -0.5238017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64334.91792027
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97205697
  PAW double counting   =     84632.48081388   -92068.13925801
  entropy T*S    EENTRO =        -0.02240678
  eigenvalues    EBANDS =    -21680.82706669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527221 eV

  energy without entropy =    -1001.50286543  energy(sigma->0) =    -1001.51406882


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4538
    SETDIJ:  cpu time      1.9079: real time      1.9127
    TRIAL :  cpu time      2.5443: real time      2.5514
    CORREC:  cpu time      3.4949: real time      3.5042
    CHARGE:  cpu time      0.1991: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.5999: real time      8.6234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2149565E-05  (-0.2954987E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9870144 magnetization      -0.5237761

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.02951614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97541840
  PAW double counting   =     84632.56054739   -92068.24039681
  entropy T*S    EENTRO =        -0.02240506
  eigenvalues    EBANDS =    -21680.69741540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527436 eV

  energy without entropy =    -1001.50286930  energy(sigma->0) =    -1001.51407183


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4530
    SETDIJ:  cpu time      1.8740: real time      1.8789
    TRIAL :  cpu time      2.4937: real time      2.5010
    CORREC:  cpu time      3.4679: real time      3.4771
    CHARGE:  cpu time      0.1993: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      8.4878: real time      8.5110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2869638E-05  (-0.2003595E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9868449 magnetization      -0.5239118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.08713408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97840580
  PAW double counting   =     84632.55036610   -92068.24833530
  entropy T*S    EENTRO =        -0.02238991
  eigenvalues    EBANDS =    -21680.62466968
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527723 eV

  energy without entropy =    -1001.50288732  energy(sigma->0) =    -1001.51408228


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4537
    SETDIJ:  cpu time      1.8561: real time      1.8609
    TRIAL :  cpu time      2.4839: real time      2.4908
    CORREC:  cpu time      3.4533: real time      3.4625
    CHARGE:  cpu time      0.1991: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.4458: real time      8.4691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1876877E-05  (-0.3608003E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9867811 magnetization      -0.5239262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.04344303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97866726
  PAW double counting   =     84632.43341438   -92068.12454744
  entropy T*S    EENTRO =        -0.02238975
  eigenvalues    EBANDS =    -21680.67547536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527911 eV

  energy without entropy =    -1001.50288936  energy(sigma->0) =    -1001.51408423


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4542
    SETDIJ:  cpu time      1.8507: real time      1.8556
    TRIAL :  cpu time      2.5411: real time      2.5483
    CORREC:  cpu time      3.5123: real time      3.5217
    CHARGE:  cpu time      0.2002: real time      0.2006
    --------------------------------------------
      LOOP:  cpu time      8.5587: real time      8.5818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1305161E-06  (-0.2281438E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9867694 magnetization      -0.5239095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.04477236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97882935
  PAW double counting   =     84632.42912349   -92068.11742889
  entropy T*S    EENTRO =        -0.02239253
  eigenvalues    EBANDS =    -21680.67713581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527897 eV

  energy without entropy =    -1001.50288645  energy(sigma->0) =    -1001.51408271


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5219: real time      0.5234
    SETDIJ:  cpu time      1.8679: real time      1.8728
    TRIAL :  cpu time      2.4908: real time      2.4977
    CORREC:  cpu time      3.4411: real time      3.4508
    CHARGE:  cpu time      0.1992: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.5222: real time      8.5457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1409207E-06  (-0.1737716E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9867414 magnetization      -0.5239061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05541201
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97895857
  PAW double counting   =     84632.44866909   -92068.13659423
  entropy T*S    EENTRO =        -0.02239373
  eigenvalues    EBANDS =    -21680.66700272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527883 eV

  energy without entropy =    -1001.50288510  energy(sigma->0) =    -1001.51408197


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4593
    SETDIJ:  cpu time      1.8496: real time      1.8545
    TRIAL :  cpu time      2.4858: real time      2.4929
    CORREC:  cpu time      3.4211: real time      3.4302
    CHARGE:  cpu time      0.1990: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time      8.4149: real time      8.4376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8234929E-07  (-0.1519374E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9867125 magnetization      -0.5239070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05812555
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97894190
  PAW double counting   =     84632.45652232   -92068.14283688
  entropy T*S    EENTRO =        -0.02239435
  eigenvalues    EBANDS =    -21680.66588179
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527875 eV

  energy without entropy =    -1001.50288440  energy(sigma->0) =    -1001.51408158


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4530
    SETDIJ:  cpu time      1.9011: real time      1.9061
    TRIAL :  cpu time      2.5168: real time      2.5237
    CORREC:  cpu time      3.4986: real time      3.5083
    CHARGE:  cpu time      0.1994: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.5690: real time      8.5925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5192123E-07  (-0.1353584E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9866870 magnetization      -0.5239092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05852848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97889566
  PAW double counting   =     84632.46060468   -92068.14526560
  entropy T*S    EENTRO =        -0.02239476
  eigenvalues    EBANDS =    -21680.66708559
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527870 eV

  energy without entropy =    -1001.50288394  energy(sigma->0) =    -1001.51408132


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4589: real time      0.4600
    SETDIJ:  cpu time      1.8754: real time      1.8803
    TRIAL :  cpu time      2.5614: real time      2.5687
    CORREC:  cpu time      3.5028: real time      3.5122
    CHARGE:  cpu time      0.1993: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      8.5989: real time      8.6222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4070171E-07  (-0.1252458E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9866642 magnetization      -0.5239122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05861278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97885839
  PAW double counting   =     84632.46372895   -92068.14703115
  entropy T*S    EENTRO =        -0.02239506
  eigenvalues    EBANDS =    -21680.66832229
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527866 eV

  energy without entropy =    -1001.50288359  energy(sigma->0) =    -1001.51408113


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4520: real time      0.4533
    SETDIJ:  cpu time      1.8497: real time      1.8545
    TRIAL :  cpu time      2.4865: real time      2.4933
    CORREC:  cpu time      3.5282: real time      3.5380
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.5176: real time      8.5410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3192690E-07  (-0.1168776E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9866431 magnetization      -0.5239158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05868478
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97883201
  PAW double counting   =     84632.46645631   -92068.14862647
  entropy T*S    EENTRO =        -0.02239529
  eigenvalues    EBANDS =    -21680.66935561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527863 eV

  energy without entropy =    -1001.50288334  energy(sigma->0) =    -1001.51408098


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4554
    SETDIJ:  cpu time      1.8816: real time      1.8865
    TRIAL :  cpu time      2.4922: real time      2.4993
    CORREC:  cpu time      3.4254: real time      3.4346
    CHARGE:  cpu time      0.1997: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.4541: real time      8.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2882734E-07  (-0.1113587E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9866230 magnetization      -0.5239197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05882751
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97881666
  PAW double counting   =     84632.46894173   -92068.15014920
  entropy T*S    EENTRO =        -0.02239546
  eigenvalues    EBANDS =    -21680.67015998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527860 eV

  energy without entropy =    -1001.50288313  energy(sigma->0) =    -1001.51408087


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




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4530
    SETDIJ:  cpu time      1.8501: real time      1.8549
    TRIAL :  cpu time      2.5224: real time      2.5293
    CORREC:  cpu time      3.4716: real time      3.4812
    CHARGE:  cpu time      0.2040: real time      0.2045
    --------------------------------------------
      LOOP:  cpu time      8.5006: real time      8.5241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2498564E-07  (-0.1091660E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9866035 magnetization      -0.5239238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05903649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97881003
  PAW double counting   =     84632.47125818   -92068.15161814
  entropy T*S    EENTRO =        -0.02239560
  eigenvalues    EBANDS =    -21680.67079167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527857 eV

  energy without entropy =    -1001.50288297  energy(sigma->0) =    -1001.51408077


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




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5441: real time      0.5457
    SETDIJ:  cpu time      1.8512: real time      1.8558
    TRIAL :  cpu time      2.4897: real time      2.4967
    CORREC:  cpu time      3.4241: real time      3.4335
    CHARGE:  cpu time      0.1988: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.5088: real time      8.5326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1887383E-07  (-0.1100714E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9865841 magnetization      -0.5239282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05929898
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97880985
  PAW double counting   =     84632.47348390   -92068.15307579
  entropy T*S    EENTRO =        -0.02239571
  eigenvalues    EBANDS =    -21680.67129691
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527855 eV

  energy without entropy =    -1001.50288285  energy(sigma->0) =    -1001.51408070


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




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4541
    SETDIJ:  cpu time      1.8589: real time      1.8637
    TRIAL :  cpu time      2.4874: real time      2.4943
    CORREC:  cpu time      3.4247: real time      3.4341
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.4247: real time      8.4476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9924406E-08  (-0.1134031E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9865646 magnetization      -0.5239327

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05961090
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97881479
  PAW double counting   =     84632.47570114   -92068.15457459
  entropy T*S    EENTRO =        -0.02239579
  eigenvalues    EBANDS =    -21680.67170826
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527854 eV

  energy without entropy =    -1001.50288275  energy(sigma->0) =    -1001.51408065


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




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8542: real time      1.8591
    TRIAL :  cpu time      2.5128: real time      2.5199
    CORREC:  cpu time      3.4419: real time      3.4511
    CHARGE:  cpu time      0.2020: real time      0.2024
    --------------------------------------------
      LOOP:  cpu time      8.4659: real time      8.4889

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1993612E-08  (-0.1178392E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9865447 magnetization      -0.5239372

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.05996740
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97882396
  PAW double counting   =     84632.47796979   -92068.15616258
  entropy T*S    EENTRO =        -0.02239585
  eigenvalues    EBANDS =    -21680.67204152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527855 eV

  energy without entropy =    -1001.50288269  energy(sigma->0) =    -1001.51408062


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




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4824: real time      0.4839
    SETDIJ:  cpu time      1.8500: real time      1.8548
    TRIAL :  cpu time      2.5153: real time      2.5222
    CORREC:  cpu time      3.5996: real time      3.6093
    CHARGE:  cpu time      0.1997: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      8.6485: real time      8.6720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1423177E-07  (-0.1244967E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9865243 magnetization      -0.5239416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06035810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97883646
  PAW double counting   =     84632.48032134   -92068.15786294
  entropy T*S    EENTRO =        -0.02239591
  eigenvalues    EBANDS =    -21680.67231445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527856 eV

  energy without entropy =    -1001.50288266  energy(sigma->0) =    -1001.51408061


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




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4555
    SETDIJ:  cpu time      1.8573: real time      1.8619
    TRIAL :  cpu time      2.4828: real time      2.4899
    CORREC:  cpu time      3.4734: real time      3.4827
    CHARGE:  cpu time      0.1989: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.4675: real time      8.4910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2972956E-07  (-0.1324341E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9865033 magnetization      -0.5239458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06077491
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97885146
  PAW double counting   =     84632.48280771   -92068.15971561
  entropy T*S    EENTRO =        -0.02239594
  eigenvalues    EBANDS =    -21680.67254631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527859 eV

  energy without entropy =    -1001.50288265  energy(sigma->0) =    -1001.51408062


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




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4579
    SETDIJ:  cpu time      1.8658: real time      1.8707
    TRIAL :  cpu time      2.4900: real time      2.4968
    CORREC:  cpu time      3.4318: real time      3.4413
    CHARGE:  cpu time      0.1983: real time      0.1988
    --------------------------------------------
      LOOP:  cpu time      8.4437: real time      8.6485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4682806E-07  (-0.1415151E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9864814 magnetization      -0.5239499

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06120900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97886823
  PAW double counting   =     84632.48546190   -92068.16174584
  entropy T*S    EENTRO =        -0.02239597
  eigenvalues    EBANDS =    -21680.67275296
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527864 eV

  energy without entropy =    -1001.50288267  energy(sigma->0) =    -1001.51408065


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




--------------------------------------- Iteration      2(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4575
    SETDIJ:  cpu time      1.8837: real time      1.8887
    TRIAL :  cpu time      2.5487: real time      2.5557
    CORREC:  cpu time      3.4624: real time      3.4720
    CHARGE:  cpu time      0.2005: real time      0.2010
    --------------------------------------------
      LOOP:  cpu time      8.5523: real time      8.5762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6618211E-07  (-0.1501917E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9864591 magnetization      -0.5239536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06165587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97888628
  PAW double counting   =     84632.48830469   -92068.16396937
  entropy T*S    EENTRO =        -0.02239599
  eigenvalues    EBANDS =    -21680.67294345
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527870 eV

  energy without entropy =    -1001.50288271  energy(sigma->0) =    -1001.51408071


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




--------------------------------------- Iteration      2(  42)  ---------------------------------------


    POTLOK:  cpu time      0.5317: real time      0.5329
    SETDIJ:  cpu time      1.8423: real time      1.8480
    TRIAL :  cpu time      2.5043: real time      2.5105
    CORREC:  cpu time      3.4734: real time      3.4820
    CHARGE:  cpu time      0.1993: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      8.5520: real time      8.5749

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8530333E-07  (-0.1586278E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9864364 magnetization      -0.5239569

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06210576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97890497
  PAW double counting   =     84632.49131267   -92068.16636747
  entropy T*S    EENTRO =        -0.02239600
  eigenvalues    EBANDS =    -21680.67312219
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527879 eV

  energy without entropy =    -1001.50288279  energy(sigma->0) =    -1001.51408079


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




--------------------------------------- Iteration      2(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8457: real time      1.8500
    TRIAL :  cpu time      2.4977: real time      2.5039
    CORREC:  cpu time      3.4454: real time      3.4538
    CHARGE:  cpu time      0.1999: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.4430: real time      8.4639

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1044536E-06  (-0.1671051E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9864134 magnetization      -0.5239598

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06254600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97892364
  PAW double counting   =     84632.49444393   -92068.16889985
  entropy T*S    EENTRO =        -0.02239600
  eigenvalues    EBANDS =    -21680.67329959
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527889 eV

  energy without entropy =    -1001.50288289  energy(sigma->0) =    -1001.51408089


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




--------------------------------------- Iteration      2(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4556
    SETDIJ:  cpu time      1.8821: real time      1.8866
    TRIAL :  cpu time      2.5159: real time      2.5221
    CORREC:  cpu time      3.4576: real time      3.4661
    CHARGE:  cpu time      0.2231: real time      0.2237
    --------------------------------------------
      LOOP:  cpu time      8.5341: real time      8.5551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1237495E-06  (-0.1778948E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9863899 magnetization      -0.5239624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06297448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97894203
  PAW double counting   =     84632.49767929   -92068.17154666
  entropy T*S    EENTRO =        -0.02239600
  eigenvalues    EBANDS =    -21680.67347818
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527902 eV

  energy without entropy =    -1001.50288301  energy(sigma->0) =    -1001.51408102


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




--------------------------------------- Iteration      2(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4760
    SETDIJ:  cpu time      1.8574: real time      1.8618
    TRIAL :  cpu time      2.5133: real time      2.5195
    CORREC:  cpu time      3.7473: real time      3.7564
    CHARGE:  cpu time      0.1991: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.7932: real time      8.8147

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476874E-06  (-0.1954396E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9863649 magnetization      -0.5239648

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06338904
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97895997
  PAW double counting   =     84632.50101996   -92068.17429866
  entropy T*S    EENTRO =        -0.02239600
  eigenvalues    EBANDS =    -21680.67367036
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527916 eV

  energy without entropy =    -1001.50288317  energy(sigma->0) =    -1001.51408117


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




--------------------------------------- Iteration      2(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8486: real time      1.8530
    TRIAL :  cpu time      2.4904: real time      2.4966
    CORREC:  cpu time      3.4458: real time      3.4542
    CHARGE:  cpu time      0.1992: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.4386: real time      8.4594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1854933E-06  (-0.2386212E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9863351 magnetization      -0.5239671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06380254
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97897792
  PAW double counting   =     84632.50456166   -92068.17722412
  entropy T*S    EENTRO =        -0.02239598
  eigenvalues    EBANDS =    -21680.67389125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527935 eV

  energy without entropy =    -1001.50288337  energy(sigma->0) =    -1001.51408136


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




--------------------------------------- Iteration      2(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8976: real time      1.9021
    TRIAL :  cpu time      2.4863: real time      2.4924
    CORREC:  cpu time      3.4981: real time      3.5067
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.5365: real time      8.5574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2764718E-06  (-0.4224089E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9862829 magnetization      -0.5239701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06426541
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97899811
  PAW double counting   =     84632.50871583   -92068.18064758
  entropy T*S    EENTRO =        -0.02239596
  eigenvalues    EBANDS =    -21680.67417957
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52527963 eV

  energy without entropy =    -1001.50288367  energy(sigma->0) =    -1001.51408165


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




--------------------------------------- Iteration      2(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8478: real time      1.8522
    TRIAL :  cpu time      2.5632: real time      2.5696
    CORREC:  cpu time      2.9728: real time      2.9798
    CHARGE:  cpu time      0.1995: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.0397: real time      8.0593

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6566115E-06  ( 0.5605772E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9862602 magnetization      -0.5239706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06505879
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97903281
  PAW double counting   =     84632.51568588   -92068.18633940
  entropy T*S    EENTRO =        -0.02239594
  eigenvalues    EBANDS =    -21680.67469981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528028 eV

  energy without entropy =    -1001.50288434  energy(sigma->0) =    -1001.51408231


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




--------------------------------------- Iteration      2(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4677: real time      0.4688
    SETDIJ:  cpu time      1.8665: real time      1.8741
    TRIAL :  cpu time      2.5410: real time      2.5473
    CORREC:  cpu time      3.4914: real time      3.4999
    CHARGE:  cpu time      0.1990: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time      8.5671: real time      8.5911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3556925E-06  (-0.5178237E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9861976 magnetization      -0.5239719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06544302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97905022
  PAW double counting   =     84632.51819721   -92068.18826808
  entropy T*S    EENTRO =        -0.02239591
  eigenvalues    EBANDS =    -21680.67491601
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528064 eV

  energy without entropy =    -1001.50288473  energy(sigma->0) =    -1001.51408268


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




--------------------------------------- Iteration      2(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8830: real time      1.8874
    TRIAL :  cpu time      2.4929: real time      2.4991
    CORREC:  cpu time      3.5026: real time      3.5112
    CHARGE:  cpu time      0.1997: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      8.5328: real time      8.5540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3954046E-06  (-0.1145600E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9860139 magnetization      -0.5239751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06654471
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97909752
  PAW double counting   =     84632.52521933   -92068.19369979
  entropy T*S    EENTRO =        -0.02239581
  eigenvalues    EBANDS =    -21680.67545245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528103 eV

  energy without entropy =    -1001.50288523  energy(sigma->0) =    -1001.51408313


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




--------------------------------------- Iteration      2(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8434: real time      1.8478
    TRIAL :  cpu time      2.5098: real time      2.5160
    CORREC:  cpu time      3.4789: real time      3.4874
    CHARGE:  cpu time      0.2027: real time      0.2032
    --------------------------------------------
      LOOP:  cpu time      8.4915: real time      8.5122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7715280E-06  (-0.1143124E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9859054 magnetization      -0.5239766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.06986072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97924502
  PAW double counting   =     84632.54477656   -92068.20851236
  entropy T*S    EENTRO =        -0.02239574
  eigenvalues    EBANDS =    -21680.67702948
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528181 eV

  energy without entropy =    -1001.50288607  energy(sigma->0) =    -1001.51408394


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




--------------------------------------- Iteration      2(  52)  ---------------------------------------


    POTLOK:  cpu time      0.5228: real time      0.5240
    SETDIJ:  cpu time      1.8482: real time      1.8526
    TRIAL :  cpu time      2.5211: real time      2.5273
    CORREC:  cpu time      3.0718: real time      3.0790
    CHARGE:  cpu time      0.1989: real time      0.1994
    --------------------------------------------
      LOOP:  cpu time      8.1640: real time      8.1837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6691553E-06  ( 0.1797232E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9858803 magnetization      -0.5239747

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.07195424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97934156
  PAW double counting   =     84632.55527184   -92068.21613222
  entropy T*S    EENTRO =        -0.02239571
  eigenvalues    EBANDS =    -21680.67790866
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528247 eV

  energy without entropy =    -1001.50288676  energy(sigma->0) =    -1001.51408462


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




--------------------------------------- Iteration      2(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4776: real time      0.4788
    SETDIJ:  cpu time      1.8910: real time      1.8955
    TRIAL :  cpu time      2.4872: real time      2.4934
    CORREC:  cpu time      2.9423: real time      2.9493
    CHARGE:  cpu time      0.1990: real time      0.1995
    --------------------------------------------
      LOOP:  cpu time      7.9979: real time      8.0176

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5074398E-06  ( 0.9662128E-07)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9858371 magnetization      -0.5239699

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.07318345
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97939937
  PAW double counting   =     84632.55489425   -92068.21490824
  entropy T*S    EENTRO =        -0.02239569
  eigenvalues    EBANDS =    -21680.67758419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528298 eV

  energy without entropy =    -1001.50288730  energy(sigma->0) =    -1001.51408514


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




--------------------------------------- Iteration      2(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4901: real time      0.4912
    SETDIJ:  cpu time      1.8372: real time      1.8416
    TRIAL :  cpu time      2.4816: real time      2.4877
    CORREC:  cpu time      2.9228: real time      2.9297
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      7.9323: real time      7.9514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1602632E-05  ( 0.2276610E-07)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9858261 magnetization      -0.5239693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.07625825
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97954152
  PAW double counting   =     84632.55213115   -92068.21061173
  entropy T*S    EENTRO =        -0.02239568
  eigenvalues    EBANDS =    -21680.67618656
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528458 eV

  energy without entropy =    -1001.50288890  energy(sigma->0) =    -1001.51408674


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




--------------------------------------- Iteration      2(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4576
    SETDIJ:  cpu time      1.8439: real time      1.8483
    TRIAL :  cpu time      2.4966: real time      2.5028
    CORREC:  cpu time      3.0416: real time      3.0488
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.0393: real time      8.0590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4582107E-06  ( 0.5016415E-07)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9857975 magnetization      -0.5239682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.07722634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97958722
  PAW double counting   =     84632.55081099   -92068.20881616
  entropy T*S    EENTRO =        -0.02239567
  eigenvalues    EBANDS =    -21680.67574004
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528504 eV

  energy without entropy =    -1001.50288938  energy(sigma->0) =    -1001.51408721


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




--------------------------------------- Iteration      2(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4913: real time      0.4925
    SETDIJ:  cpu time      1.8423: real time      1.8467
    TRIAL :  cpu time      2.5804: real time      2.5868
    CORREC:  cpu time      2.9618: real time      2.9689
    CHARGE:  cpu time      0.1995: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      8.0764: real time      8.0961

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9334472E-06  ( 0.7974930E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9857788 magnetization      -0.5239675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.07969657
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97970396
  PAW double counting   =     84632.54796396   -92068.20480211
  entropy T*S    EENTRO =        -0.02239563
  eigenvalues    EBANDS =    -21680.67455454
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528598 eV

  energy without entropy =    -1001.50289035  energy(sigma->0) =    -1001.51408816


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




--------------------------------------- Iteration      2(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4585
    SETDIJ:  cpu time      1.8623: real time      1.8667
    TRIAL :  cpu time      2.4937: real time      2.4998
    CORREC:  cpu time      2.9915: real time      2.9985
    CHARGE:  cpu time      0.1996: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      8.0054: real time      8.0250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1420267E-06  ( 0.1961658E-05)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9857298 magnetization      -0.5239656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.08046747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97974883
  PAW double counting   =     84632.54725755   -92068.20336397
  entropy T*S    EENTRO =        -0.02239558
  eigenvalues    EBANDS =    -21680.67456042
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528612 eV

  energy without entropy =    -1001.50289054  energy(sigma->0) =    -1001.51408833


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




--------------------------------------- Iteration      2(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4583
    SETDIJ:  cpu time      1.8486: real time      1.8530
    TRIAL :  cpu time      2.4850: real time      2.4912
    CORREC:  cpu time      3.4855: real time      3.4940
    CHARGE:  cpu time      0.2007: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      8.4781: real time      8.4990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3287132E-06  (-0.7070421E-07)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9857169 magnetization      -0.5239647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.08292532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97987588
  PAW double counting   =     84632.54620208   -92068.20048528
  entropy T*S    EENTRO =        -0.02239561
  eigenvalues    EBANDS =    -21680.67405321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528645 eV

  energy without entropy =    -1001.50289084  energy(sigma->0) =    -1001.51408864


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




--------------------------------------- Iteration      2(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4623
    SETDIJ:  cpu time      1.8727: real time      1.8771
    TRIAL :  cpu time      2.5129: real time      2.5191
    CORREC:  cpu time      3.5353: real time      3.5440
    CHARGE:  cpu time      0.2008: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      8.5840: real time      8.6050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7062044E-07  (-0.2515361E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9856188 magnetization      -0.5239608

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.08367634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97990830
  PAW double counting   =     84632.54649903   -92068.20033446
  entropy T*S    EENTRO =        -0.02239569
  eigenvalues    EBANDS =    -21680.67378242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528652 eV

  energy without entropy =    -1001.50289083  energy(sigma->0) =    -1001.51408867


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




--------------------------------------- Iteration      2(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4975
    SETDIJ:  cpu time      2.0731: real time      2.0780
    TRIAL :  cpu time      2.4967: real time      2.5029
    CORREC:  cpu time      3.4409: real time      3.4493
    CHARGE:  cpu time      0.1994: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.7075: real time      8.7290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451125E-06  (-0.8530447E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9851859 magnetization      -0.5239488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.08885336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.98015102
  PAW double counting   =     84632.54787739   -92068.19834309
  entropy T*S    EENTRO =        -0.02239548
  eigenvalues    EBANDS =    -21680.67221802
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528676 eV

  energy without entropy =    -1001.50289128  energy(sigma->0) =    -1001.51408902


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




--------------------------------------- Iteration      2(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4606: real time      0.4617
    SETDIJ:  cpu time      1.8788: real time      1.8833
    TRIAL :  cpu time      2.4964: real time      2.5026
    CORREC:  cpu time      3.4401: real time      3.4485
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.4768: real time      8.4975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9395153E-06  (-0.5979324E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9849517 magnetization      -0.5239430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.10696060
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.98109218
  PAW double counting   =     84632.54916641   -92068.18410945
  entropy T*S    EENTRO =        -0.02239532
  eigenvalues    EBANDS =    -21680.67057575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528770 eV

  energy without entropy =    -1001.50289238  energy(sigma->0) =    -1001.51409004


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




--------------------------------------- Iteration      2(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8476: real time      1.8520
    TRIAL :  cpu time      2.4964: real time      2.5026
    CORREC:  cpu time      3.4755: real time      3.4840
    CHARGE:  cpu time      0.2025: real time      0.2030
    --------------------------------------------
      LOOP:  cpu time      8.4788: real time      8.4999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6612827E-06  (-0.1151192E-06)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9849062 magnetization      -0.5239419

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.11711589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.98162409
  PAW double counting   =     84632.55030178   -92068.17704053
  entropy T*S    EENTRO =        -0.02239526
  eigenvalues    EBANDS =    -21680.66915748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528836 eV

  energy without entropy =    -1001.50289310  energy(sigma->0) =    -1001.51409073


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




--------------------------------------- Iteration      2(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4653
    SETDIJ:  cpu time      1.8816: real time      1.8860
    TRIAL :  cpu time      2.5512: real time      2.5575
    CORREC:  cpu time      3.4763: real time      3.4848
    EDDIAG:  cpu time      0.6538: real time      0.6554
    CHARGE:  cpu time      0.1979: real time      0.1984
    --------------------------------------------
      LOOP:  cpu time      9.2262: real time      9.2486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2705201E-07  (-0.8562979E-08)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9849045 magnetization      -0.5239418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1011.04609060
  Ewald energy   TEWEN  =     -5345.39443722
  -Hartree energ DENC   =    -64335.11915462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.98173524
  PAW double counting   =     84632.55069500   -92068.17592676
  entropy T*S    EENTRO =        -0.02239525
  eigenvalues    EBANDS =    -21680.66873697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52528839 eV

  energy without entropy =    -1001.50289314  energy(sigma->0) =    -1001.51409077


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


  average scaling for gradient   0.6381


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.2477       2 -54.5973       3 -51.8772       4 -53.6892       5 -54.9519
       6 -50.8838       7 -50.6903       8 -52.1302       9 -50.6350      10-103.9106
      11-105.0465      12-104.0668      13-104.8509      14-105.4543      15-104.0235
      16-105.1593      17-106.0128      18-105.9032      19-105.5500      20-105.3436
      21-105.6032      22-104.3894      23-105.5496      24 -85.2683      25 -85.5248
      26 -86.0984      27 -85.2601      28 -85.2775      29 -84.6672      30 -85.2468
      31 -83.8331      32 -86.6740      33 -86.0248      34 -84.3019      35 -85.2614
      36 -85.5755      37 -86.3096      38-126.0715      39-123.0519      40-125.4783
      41-126.4490      42-126.8140      43-125.6010      44-125.3756      45-125.0223
      46-122.9797      47-123.5326      48-127.0493      49-125.2703      50-125.0200
      51-126.0083      52-125.3423      53-124.7597      54-124.2904      55-123.1480
      56-123.4215      57-122.7599      58-125.3527      59-126.4160      60-126.8530
      61-125.5281      62-124.8292      63-125.3313      64-124.2822      65-125.3365
      66-124.8168      67-125.1129      68-125.5352      69-122.6511      70-125.9311
      71-127.4025      72-122.8700      73-126.3117      74-123.6613      75-123.3557
      76-124.9465      77-127.1904      78-127.0980      79-126.7142      80-122.9429
      81-127.0248      82-124.1871      83-122.6524      84-126.0087      85-123.6971
      86-125.4250      87-125.3482      88-125.2887      89-125.5924      90-124.0422
      91-125.5673      92-123.7077      93-123.1724      94-126.6189      95-124.9671
      96-125.4496      97-125.2839      98-124.1151      99-124.9285     100-125.9327
     101-125.0554     102-126.3455     103-126.7132     104-127.0937     105-122.9602
     106-123.9850     107-126.3934     108-124.5712     109-123.2930
 
 
 
 E-fermi :  -1.2102     XC(G=0):  -6.7483     alpha+bet : -6.2115

 Fermi energy:        -1.2102080175

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9039      1.00000
      2    -140.5450      1.00000
      3    -139.6454      1.00000
      4    -138.0656      1.00000
      5    -137.8030      1.00000
      6    -136.8150      1.00000
      7    -136.6169      1.00000
      8    -136.5653      1.00000
      9    -117.1826      1.00000
     10    -106.8374      1.00000
     11    -106.7265      1.00000
     12    -106.4261      1.00000
     13    -106.3755      1.00000
     14    -106.3749      1.00000
     15    -106.2799      1.00000
     16    -106.1665      1.00000
     17    -105.9821      1.00000
     18    -105.8664      1.00000
     19    -105.6751      1.00000
     20    -105.2118      1.00000
     21    -104.8924      1.00000
     22    -104.8467      1.00000
     23    -104.7341      1.00000
     24     -95.1442      1.00000
     25     -95.1253      1.00000
     26     -95.1040      1.00000
     27     -94.7875      1.00000
     28     -94.7588      1.00000
     29     -94.7472      1.00000
     30     -93.8977      1.00000
     31     -93.8858      1.00000
     32     -93.7705      1.00000
     33     -92.3537      1.00000
     34     -92.2497      1.00000
     35     -92.2297      1.00000
     36     -92.1022      1.00000
     37     -91.9806      1.00000
     38     -91.9652      1.00000
     39     -91.0371      1.00000
     40     -91.0349      1.00000
     41     -91.0181      1.00000
     42     -90.8576      1.00000
     43     -90.8319      1.00000
     44     -90.8035      1.00000
     45     -90.7928      1.00000
     46     -90.7755      1.00000
     47     -90.7710      1.00000
     48     -73.0972      1.00000
     49     -73.0732      1.00000
     50     -73.0615      1.00000
     51     -66.6040      1.00000
     52     -66.5564      1.00000
     53     -66.5380      1.00000
     54     -66.4858      1.00000
     55     -66.4641      1.00000
     56     -66.4161      1.00000
     57     -66.2029      1.00000
     58     -66.1665      1.00000
     59     -66.1422      1.00000
     60     -66.1256      1.00000
     61     -66.1211      1.00000
     62     -66.1095      1.00000
     63     -66.0929      1.00000
     64     -66.0603      1.00000
     65     -66.0552      1.00000
     66     -66.0292      1.00000
     67     -66.0233      1.00000
     68     -65.9718      1.00000
     69     -65.9467      1.00000
     70     -65.8934      1.00000
     71     -65.8424      1.00000
     72     -65.7548      1.00000
     73     -65.7073      1.00000
     74     -65.6689      1.00000
     75     -65.6373      1.00000
     76     -65.6098      1.00000
     77     -65.5377      1.00000
     78     -65.4281      1.00000
     79     -65.4063      1.00000
     80     -65.3746      1.00000
     81     -64.9847      1.00000
     82     -64.9525      1.00000
     83     -64.8833      1.00000
     84     -64.6663      1.00000
     85     -64.6238      1.00000
     86     -64.6148      1.00000
     87     -64.5754      1.00000
     88     -64.5691      1.00000
     89     -64.5325      1.00000
     90     -64.5011      1.00000
     91     -64.4645      1.00000
     92     -64.4206      1.00000
     93     -26.0497      1.00000
     94     -25.9190      1.00000
     95     -25.5365      1.00000
     96     -25.3312      1.00000
     97     -24.9964      1.00000
     98     -24.9346      1.00000
     99     -24.8435      1.00000
    100     -24.6626      1.00000
    101     -24.6335      1.00000
    102     -24.5129      1.00000
    103     -24.2320      1.00000
    104     -24.1170      1.00000
    105     -24.0383      1.00000
    106     -23.8178      1.00000
    107     -23.5977      1.00000
    108     -23.4388      1.00000
    109     -23.3658      1.00000
    110     -23.2834      1.00000
    111     -23.1524      1.00000
    112     -23.1141      1.00000
    113     -23.0826      1.00000
    114     -23.0217      1.00000
    115     -22.9883      1.00000
    116     -22.9721      1.00000
    117     -22.8985      1.00000
    118     -22.7776      1.00000
    119     -22.7529      1.00000
    120     -22.6952      1.00000
    121     -22.6592      1.00000
    122     -22.6359      1.00000
    123     -22.5480      1.00000
    124     -22.2219      1.00000
    125     -22.1863      1.00000
    126     -22.1585      1.00000
    127     -22.1417      1.00000
    128     -22.0985      1.00000
    129     -22.0677      1.00000
    130     -21.9732      1.00000
    131     -21.9569      1.00000
    132     -21.9098      1.00000
    133     -21.9034      1.00000
    134     -21.8649      1.00000
    135     -21.8102      1.00000
    136     -21.7751      1.00000
    137     -21.7515      1.00000
    138     -21.7246      1.00000
    139     -21.5502      1.00000
    140     -21.3206      1.00000
    141     -21.3004      1.00000
    142     -21.1757      1.00000
    143     -21.0231      1.00000
    144     -20.9488      1.00000
    145     -20.8598      1.00000
    146     -20.7954      1.00000
    147     -20.7195      1.00000
    148     -20.6929      1.00000
    149     -20.4638      1.00000
    150     -20.4116      1.00000
    151     -20.1895      1.00000
    152     -20.0647      1.00000
    153     -19.9145      1.00000
    154     -19.8615      1.00000
    155     -19.6447      1.00000
    156     -19.4156      1.00000
    157     -19.3365      1.00000
    158     -19.2225      1.00000
    159     -19.0871      1.00000
    160     -19.0519      1.00000
    161     -19.0023      1.00000
    162     -18.9606      1.00000
    163     -18.8578      1.00000
    164     -18.7590      1.00000
    165     -14.5179      1.00000
    166     -14.3180      1.00000
    167     -13.5705      1.00000
    168     -13.3315      1.00000
    169     -12.9108      1.00000
    170     -12.7455      1.00000
    171     -12.4591      1.00000
    172     -12.3981      1.00000
    173     -12.1832      1.00000
    174     -12.0332      1.00000
    175     -11.6243      1.00000
    176     -11.5451      1.00000
    177     -11.3753      1.00000
    178     -11.0636      1.00000
    179     -10.9386      1.00000
    180     -10.8115      1.00000
    181     -10.7842      1.00000
    182     -10.6056      1.00000
    183     -10.4915      1.00000
    184     -10.4644      1.00000
    185     -10.3422      1.00000
    186     -10.2188      1.00000
    187     -10.1334      1.00000
    188     -10.0783      1.00000
    189     -10.0342      1.00000
    190      -9.9714      1.00000
    191      -9.9038      1.00000
    192      -9.7433      1.00000
    193      -9.5687      1.00000
    194      -9.4683      1.00000
    195      -9.3876      1.00000
    196      -9.3610      1.00000
    197      -9.2833      1.00000
    198      -9.1993      1.00000
    199      -9.1357      1.00000
    200      -9.0618      1.00000
    201      -9.0130      1.00000
    202      -8.9654      1.00000
    203      -8.8951      1.00000
    204      -8.8334      1.00000
    205      -8.7749      1.00000
    206      -8.7401      1.00000
    207      -8.6333      1.00000
    208      -8.5735      1.00000
    209      -8.5391      1.00000
    210      -8.5134      1.00000
    211      -8.3892      1.00000
    212      -8.3757      1.00000
    213      -8.3405      1.00000
    214      -8.2546      1.00000
    215      -8.0473      1.00000
    216      -7.9969      1.00000
    217      -7.9792      1.00000
    218      -7.9270      1.00000
    219      -7.8556      1.00000
    220      -7.8423      1.00000
    221      -7.7775      1.00000
    222      -7.7289      1.00000
    223      -7.6413      1.00000
    224      -7.6344      1.00000
    225      -7.5730      1.00000
    226      -7.5531      1.00000
    227      -7.5172      1.00000
    228      -7.4400      1.00000
    229      -7.3785      1.00000
    230      -7.3409      1.00000
    231      -7.3171      1.00000
    232      -7.2941      1.00000
    233      -7.2068      1.00000
    234      -7.1482      1.00000
    235      -7.0835      1.00000
    236      -7.0022      1.00000
    237      -6.9430      1.00000
    238      -6.9153      1.00000
    239      -6.8546      1.00000
    240      -6.7250      1.00000
    241      -6.7056      1.00000
    242      -6.6563      1.00000
    243      -6.5176      1.00000
    244      -6.4866      1.00000
    245      -6.4652      1.00000
    246      -6.4532      1.00000
    247      -6.3928      1.00000
    248      -6.3818      1.00000
    249      -6.3002      1.00000
    250      -6.2547      1.00000
    251      -6.1956      1.00000
    252      -6.1834      1.00000
    253      -6.1591      1.00000
    254      -6.1199      1.00000
    255      -6.1080      1.00000
    256      -6.0833      1.00000
    257      -6.0589      1.00000
    258      -6.0224      1.00000
    259      -5.9983      1.00000
    260      -5.9816      1.00000
    261      -5.9395      1.00000
    262      -5.9127      1.00000
    263      -5.8723      1.00000
    264      -5.8298      1.00000
    265      -5.7964      1.00000
    266      -5.7728      1.00000
    267      -5.7539      1.00000
    268      -5.7510      1.00000
    269      -5.7049      1.00000
    270      -5.6949      1.00000
    271      -5.6528      1.00000
    272      -5.6316      1.00000
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    274      -5.5554      1.00000
    275      -5.5421      1.00000
    276      -5.5238      1.00000
    277      -5.4899      1.00000
    278      -5.4686      1.00000
    279      -5.4572      1.00000
    280      -5.4393      1.00000
    281      -5.4269      1.00000
    282      -5.4189      1.00000
    283      -5.3682      1.00000
    284      -5.3627      1.00000
    285      -5.3264      1.00000
    286      -5.3029      1.00000
    287      -5.2725      1.00000
    288      -5.2468      1.00000
    289      -5.2150      1.00000
    290      -5.1956      1.00000
    291      -5.1723      1.00000
    292      -5.1626      1.00000
    293      -5.1114      1.00000
    294      -5.0758      1.00000
    295      -5.0265      1.00000
    296      -4.9882      1.00000
    297      -4.9721      1.00000
    298      -4.9275      1.00000
    299      -4.9083      1.00000
    300      -4.8215      1.00000
    301      -4.7781      1.00000
    302      -4.7463      1.00000
    303      -4.7382      1.00000
    304      -4.7109      1.00000
    305      -4.6961      1.00000
    306      -4.6648      1.00000
    307      -4.6112      1.00000
    308      -4.5747      1.00000
    309      -4.4991      1.00000
    310      -4.4870      1.00000
    311      -4.4464      1.00000
    312      -4.4002      1.00000
    313      -4.3787      1.00000
    314      -4.3600      1.00000
    315      -4.3533      1.00000
    316      -4.3050      1.00000
    317      -4.2790      1.00000
    318      -4.1973      1.00000
    319      -4.1765      1.00000
    320      -4.1327      1.00000
    321      -4.1140      1.00000
    322      -4.1004      1.00000
    323      -4.0845      1.00000
    324      -4.0637      1.00000
    325      -4.0116      1.00000
    326      -3.9763      1.00000
    327      -3.9475      1.00000
    328      -3.9387      1.00000
    329      -3.9095      1.00000
    330      -3.8671      1.00000
    331      -3.8441      1.00000
    332      -3.8217      1.00000
    333      -3.7896      1.00000
    334      -3.7690      1.00000
    335      -3.7461      1.00000
    336      -3.7313      1.00000
    337      -3.7053      1.00000
    338      -3.6752      1.00000
    339      -3.6426      1.00000
    340      -3.5960      1.00000
    341      -3.5801      1.00000
    342      -3.5114      1.00000
    343      -3.4939      1.00000
    344      -3.4393      1.00000
    345      -3.3951      1.00000
    346      -3.3717      1.00000
    347      -3.3607      1.00000
    348      -3.3172      1.00000
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    350      -3.2701      1.00000
    351      -3.2424      1.00000
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    353      -3.1335      1.00000
    354      -3.0856      1.00000
    355      -3.0585      1.00000
    356      -3.0423      1.00000
    357      -2.9974      1.00000
    358      -2.9688      1.00000
    359      -2.9614      1.00000
    360      -2.9360      1.00000
    361      -2.9181      1.00000
    362      -2.8944      1.00000
    363      -2.8419      1.00000
    364      -2.7979      1.00000
    365      -2.7519      1.00000
    366      -2.7168      1.00000
    367      -2.6992      1.00000
    368      -2.6505      1.00000
    369      -2.5872      1.00000
    370      -2.5405      1.00000
    371      -2.5019      1.00000
    372      -2.4484      1.00000
    373      -2.4209      1.00000
    374      -2.2492      1.00000
    375      -2.2196      1.00000
    376      -2.1176      1.00000
    377      -1.9408      1.00000
    378      -1.9302      1.00000
    379      -1.8588      1.00000
    380      -1.8358      1.00000
    381      -1.7785      1.00000
    382      -1.6783      1.00000
    383      -1.5891      1.00000
    384      -1.5171      1.00000
    385      -1.2343      0.75157
    386      -1.1862      0.24843
    387       2.9757      0.00000
    388       3.2245      0.00000
    389       3.4404      0.00000
    390       3.9530      0.00000
    391       4.3578      0.00000
    392       4.4363      0.00000
    393       4.6922      0.00000
    394       4.7645      0.00000
    395       4.9634      0.00000
    396       5.0653      0.00000
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    399       5.2918      0.00000
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    411       6.0369      0.00000
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    414       6.1835      0.00000
    415       6.1891      0.00000
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    417       6.2649      0.00000
    418       6.3183      0.00000
    419       6.3623      0.00000
    420       6.3907      0.00000
    421       6.4553      0.00000
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    478       8.4240      0.00000
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    520       9.8390      0.00000
 Fermi energy:        -1.2102080175

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9039      1.00000
      2    -140.5450      1.00000
      3    -139.6457      1.00000
      4    -138.0656      1.00000
      5    -137.8030      1.00000
      6    -136.8149      1.00000
      7    -136.6168      1.00000
      8    -136.5638      1.00000
      9    -118.0866      1.00000
     10    -106.8374      1.00000
     11    -106.7265      1.00000
     12    -106.4260      1.00000
     13    -106.3755      1.00000
     14    -106.3749      1.00000
     15    -106.2799      1.00000
     16    -106.1665      1.00000
     17    -105.9821      1.00000
     18    -105.8663      1.00000
     19    -105.6751      1.00000
     20    -105.2117      1.00000
     21    -104.8922      1.00000
     22    -104.8467      1.00000
     23    -104.7338      1.00000
     24     -95.1442      1.00000
     25     -95.1253      1.00000
     26     -95.1040      1.00000
     27     -94.7875      1.00000
     28     -94.7588      1.00000
     29     -94.7472      1.00000
     30     -93.8983      1.00000
     31     -93.8863      1.00000
     32     -93.7706      1.00000
     33     -92.3537      1.00000
     34     -92.2497      1.00000
     35     -92.2297      1.00000
     36     -92.1022      1.00000
     37     -91.9806      1.00000
     38     -91.9652      1.00000
     39     -91.0369      1.00000
     40     -91.0348      1.00000
     41     -91.0179      1.00000
     42     -90.8575      1.00000
     43     -90.8318      1.00000
     44     -90.8034      1.00000
     45     -90.7907      1.00000
     46     -90.7735      1.00000
     47     -90.7687      1.00000
     48     -74.4203      1.00000
     49     -74.0611      1.00000
     50     -73.3691      1.00000
     51     -66.6040      1.00000
     52     -66.5564      1.00000
     53     -66.5380      1.00000
     54     -66.4858      1.00000
     55     -66.4641      1.00000
     56     -66.4161      1.00000
     57     -66.2027      1.00000
     58     -66.1662      1.00000
     59     -66.1421      1.00000
     60     -66.1256      1.00000
     61     -66.1211      1.00000
     62     -66.1094      1.00000
     63     -66.0927      1.00000
     64     -66.0603      1.00000
     65     -66.0552      1.00000
     66     -66.0292      1.00000
     67     -66.0233      1.00000
     68     -65.9718      1.00000
     69     -65.9467      1.00000
     70     -65.8934      1.00000
     71     -65.8424      1.00000
     72     -65.7548      1.00000
     73     -65.7073      1.00000
     74     -65.6689      1.00000
     75     -65.6373      1.00000
     76     -65.6098      1.00000
     77     -65.5376      1.00000
     78     -65.4281      1.00000
     79     -65.4063      1.00000
     80     -65.3746      1.00000
     81     -64.9846      1.00000
     82     -64.9523      1.00000
     83     -64.8831      1.00000
     84     -64.6660      1.00000
     85     -64.6235      1.00000
     86     -64.6148      1.00000
     87     -64.5754      1.00000
     88     -64.5690      1.00000
     89     -64.5326      1.00000
     90     -64.5006      1.00000
     91     -64.4640      1.00000
     92     -64.4202      1.00000
     93     -26.0504      1.00000
     94     -25.9190      1.00000
     95     -25.5480      1.00000
     96     -25.3620      1.00000
     97     -24.9979      1.00000
     98     -24.9348      1.00000
     99     -24.8435      1.00000
    100     -24.6629      1.00000
    101     -24.6336      1.00000
    102     -24.5129      1.00000
    103     -24.2335      1.00000
    104     -24.1190      1.00000
    105     -24.0624      1.00000
    106     -23.8254      1.00000
    107     -23.5984      1.00000
    108     -23.4479      1.00000
    109     -23.3796      1.00000
    110     -23.2879      1.00000
    111     -23.1531      1.00000
    112     -23.1232      1.00000
    113     -23.0830      1.00000
    114     -23.0222      1.00000
    115     -22.9935      1.00000
    116     -22.9753      1.00000
    117     -22.9201      1.00000
    118     -22.8274      1.00000
    119     -22.7566      1.00000
    120     -22.7013      1.00000
    121     -22.6687      1.00000
    122     -22.6398      1.00000
    123     -22.5506      1.00000
    124     -22.2223      1.00000
    125     -22.1866      1.00000
    126     -22.1589      1.00000
    127     -22.1432      1.00000
    128     -22.0986      1.00000
    129     -22.0683      1.00000
    130     -21.9736      1.00000
    131     -21.9570      1.00000
    132     -21.9102      1.00000
    133     -21.9036      1.00000
    134     -21.8649      1.00000
    135     -21.8148      1.00000
    136     -21.7838      1.00000
    137     -21.7523      1.00000
    138     -21.7250      1.00000
    139     -21.5658      1.00000
    140     -21.3968      1.00000
    141     -21.3100      1.00000
    142     -21.1760      1.00000
    143     -21.0266      1.00000
    144     -20.9495      1.00000
    145     -20.8624      1.00000
    146     -20.8011      1.00000
    147     -20.7297      1.00000
    148     -20.6932      1.00000
    149     -20.4754      1.00000
    150     -20.4160      1.00000
    151     -20.2768      1.00000
    152     -20.0648      1.00000
    153     -19.9145      1.00000
    154     -19.8616      1.00000
    155     -19.6448      1.00000
    156     -19.4287      1.00000
    157     -19.3391      1.00000
    158     -19.2347      1.00000
    159     -19.1495      1.00000
    160     -19.0958      1.00000
    161     -19.0362      1.00000
    162     -19.0156      1.00000
    163     -18.9233      1.00000
    164     -18.8652      1.00000
    165     -14.5190      1.00000
    166     -14.3180      1.00000
    167     -13.5726      1.00000
    168     -13.3434      1.00000
    169     -12.9122      1.00000
    170     -12.7457      1.00000
    171     -12.4666      1.00000
    172     -12.3992      1.00000
    173     -12.1835      1.00000
    174     -12.0334      1.00000
    175     -11.6279      1.00000
    176     -11.5495      1.00000
    177     -11.3804      1.00000
    178     -11.0658      1.00000
    179     -10.9455      1.00000
    180     -10.8134      1.00000
    181     -10.7872      1.00000
    182     -10.6161      1.00000
    183     -10.4939      1.00000
    184     -10.4672      1.00000
    185     -10.3502      1.00000
    186     -10.2236      1.00000
    187     -10.1378      1.00000
    188     -10.0856      1.00000
    189     -10.0382      1.00000
    190      -9.9799      1.00000
    191      -9.9187      1.00000
    192      -9.7459      1.00000
    193      -9.5835      1.00000
    194      -9.4745      1.00000
    195      -9.3980      1.00000
    196      -9.3635      1.00000
    197      -9.2905      1.00000
    198      -9.2138      1.00000
    199      -9.1392      1.00000
    200      -9.0659      1.00000
    201      -9.0227      1.00000
    202      -8.9685      1.00000
    203      -8.9059      1.00000
    204      -8.8362      1.00000
    205      -8.7836      1.00000
    206      -8.7417      1.00000
    207      -8.6429      1.00000
    208      -8.5770      1.00000
    209      -8.5402      1.00000
    210      -8.5309      1.00000
    211      -8.4900      1.00000
    212      -8.3778      1.00000
    213      -8.3525      1.00000
    214      -8.2585      1.00000
    215      -8.0584      1.00000
    216      -8.0054      1.00000
    217      -7.9839      1.00000
    218      -7.9363      1.00000
    219      -7.8601      1.00000
    220      -7.8534      1.00000
    221      -7.7836      1.00000
    222      -7.7496      1.00000
    223      -7.6616      1.00000
    224      -7.6507      1.00000
    225      -7.5985      1.00000
    226      -7.5673      1.00000
    227      -7.5194      1.00000
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    229      -7.3838      1.00000
    230      -7.3432      1.00000
    231      -7.3341      1.00000
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    234      -7.1577      1.00000
    235      -7.1205      1.00000
    236      -7.0368      1.00000
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    239      -6.8833      1.00000
    240      -6.7349      1.00000
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    244      -6.5019      1.00000
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    250      -6.2637      1.00000
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    255      -6.1203      1.00000
    256      -6.1071      1.00000
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    258      -6.0481      1.00000
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    260      -5.9936      1.00000
    261      -5.9492      1.00000
    262      -5.9237      1.00000
    263      -5.9044      1.00000
    264      -5.8351      1.00000
    265      -5.8052      1.00000
    266      -5.7745      1.00000
    267      -5.7624      1.00000
    268      -5.7566      1.00000
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    270      -5.7060      1.00000
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    300      -4.8439      1.00000
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    462       7.9726      0.00000
    463       8.0038      0.00000
    464       8.0168      0.00000
    465       8.0459      0.00000
    466       8.0550      0.00000
    467       8.0864      0.00000
    468       8.1161      0.00000
    469       8.1496      0.00000
    470       8.1643      0.00000
    471       8.2052      0.00000
    472       8.2333      0.00000
    473       8.2603      0.00000
    474       8.2750      0.00000
    475       8.3393      0.00000
    476       8.3834      0.00000
    477       8.3993      0.00000
    478       8.4208      0.00000
    479       8.4581      0.00000
    480       8.5086      0.00000
    481       8.5202      0.00000
    482       8.5510      0.00000
    483       8.5731      0.00000
    484       8.5870      0.00000
    485       8.6251      0.00000
    486       8.6625      0.00000
    487       8.6761      0.00000
    488       8.7074      0.00000
    489       8.7876      0.00000
    490       8.7894      0.00000
    491       8.8233      0.00000
    492       8.8642      0.00000
    493       8.8788      0.00000
    494       8.9218      0.00000
    495       8.9693      0.00000
    496       8.9724      0.00000
    497       8.9982      0.00000
    498       9.0168      0.00000
    499       9.0784      0.00000
    500       9.0953      0.00000
    501       9.1674      0.00000
    502       9.2018      0.00000
    503       9.2593      0.00000
    504       9.2699      0.00000
    505       9.2802      0.00000
    506       9.3175      0.00000
    507       9.3349      0.00000
    508       9.3863      0.00000
    509       9.4149      0.00000
    510       9.4556      0.00000
    511       9.4969      0.00000
    512       9.5452      0.00000
    513       9.5834      0.00000
    514       9.6065      0.00000
    515       9.6589      0.00000
    516       9.6736      0.00000
    517       9.7191      0.00000
    518       9.7388      0.00000
    519       9.8033      0.00000
    520       9.8357      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.716  16.700 -16.691  -0.056   0.109   0.007  -0.049   0.096
 16.700   3.730  -6.568   0.010  -0.022  -0.005   0.009  -0.020
-16.691  -6.568  15.592  -0.016   0.031  -0.001  -0.008   0.017
 -0.056   0.010  -0.016 -75.409   0.006  -0.030 -65.716   0.007
  0.109  -0.022   0.031   0.006 -75.336   0.032   0.007 -65.644
  0.007  -0.005  -0.001  -0.030   0.032 -75.382  -0.034   0.030
 -0.049   0.009  -0.008 -65.716   0.007  -0.034 -57.321   0.009
  0.096  -0.020   0.017   0.007 -65.644   0.030   0.009 -57.254
  0.006  -0.004   0.002  -0.034   0.030 -65.693  -0.035   0.027
 -0.036   0.004   0.009   7.261  -0.014   0.055   3.901  -0.019
  0.083  -0.000  -0.024  -0.014   7.210  -0.011  -0.019   3.835
  0.015   0.009   0.004   0.055  -0.011   7.274   0.067  -0.015
 -0.050  -0.027   0.016   0.007  -0.001  -0.037   0.006   0.000
  0.006   0.013  -0.007   0.087  -0.059  -0.001   0.075  -0.050
  0.052   0.012  -0.007   0.013   0.108   0.008   0.012   0.092
  0.044   0.000   0.000  -0.001   0.029   0.090   0.000   0.025
  0.014  -0.003   0.002   0.045   0.002   0.008   0.040   0.001
 -0.032   0.021   0.162  -0.007   0.005   0.034  -0.006   0.003
  0.009  -0.002  -0.013  -0.069   0.044   0.005  -0.062   0.039
  0.014  -0.015  -0.143  -0.011  -0.087  -0.006  -0.010  -0.077
 -0.004  -0.008  -0.093   0.005  -0.028  -0.073   0.003  -0.022
 -0.012   0.002  -0.004  -0.029  -0.002  -0.010  -0.027  -0.002
  0.092   0.050  -0.065   0.001  -0.009  -0.025   0.002  -0.009
 -0.020  -0.017  -0.011   0.042  -0.033  -0.009   0.036  -0.027
 -0.061  -0.032   0.067   0.002   0.062   0.010   0.002   0.054
 -0.025  -0.015   0.052  -0.009   0.024   0.050  -0.009   0.022
  0.009   0.000   0.003   0.012   0.004   0.005   0.008   0.004
  0.005   0.000  -0.013   0.000   0.000  -0.013   0.000   0.000
  0.003   0.000  -0.013  -0.037  -0.072   0.029  -0.032  -0.052
 -0.003   0.001   0.006   0.022  -0.054  -0.032   0.012  -0.041
  0.001  -0.001  -0.000  -0.059  -0.011   0.047  -0.046  -0.014
  0.002  -0.001   0.002  -0.032   0.072   0.046  -0.026   0.052
 -0.001  -0.000   0.003  -0.028   0.016   0.010  -0.023   0.012
 -0.000  -0.000   0.000   0.022   0.019  -0.006   0.012   0.015
 -0.007  -0.006  -0.003  -0.006   0.002  -0.010  -0.005   0.001
 -0.005  -0.008   0.003   0.128   0.192  -0.077   0.118   0.181
  0.007  -0.003   0.013  -0.038   0.190   0.118  -0.039   0.169
 -0.000   0.003  -0.004   0.180   0.065  -0.163   0.168   0.058
 -0.005   0.006  -0.014   0.118  -0.224  -0.118   0.105  -0.203
  0.001   0.002  -0.004   0.082  -0.056  -0.018   0.077  -0.050
 -0.000   0.001  -0.001  -0.018  -0.059   0.018  -0.025  -0.055
 pseudopotential strength for first ion, spin component:           2
-79.752  16.876 -16.822  -0.046   0.082  -0.009  -0.041   0.074
 16.876   3.728  -6.521   0.005  -0.009   0.002   0.005  -0.009
-16.822  -6.521  15.660  -0.006   0.002  -0.016  -0.000  -0.008
 -0.046   0.005  -0.006 -75.911   0.037   0.281 -66.148   0.030
  0.082  -0.009   0.002   0.037 -76.285  -0.148   0.030 -66.453
 -0.009   0.002  -0.016   0.281  -0.148 -75.858   0.235  -0.120
 -0.041   0.005  -0.000 -66.148   0.030   0.235 -57.692   0.023
  0.074  -0.009  -0.008   0.030 -66.453  -0.120   0.023 -57.942
 -0.008   0.002  -0.011   0.235  -0.120 -66.100   0.198  -0.097
 -0.023   0.006   0.008   6.932   0.028   0.163   3.627   0.025
  0.043  -0.004  -0.011   0.028   6.665  -0.110   0.025   3.371
 -0.008   0.006   0.008   0.163  -0.110   6.943   0.151  -0.106
  0.300  -0.072   0.053   0.005   0.004  -0.035   0.005   0.004
  0.038  -0.013   0.029   0.078  -0.030   0.004   0.069  -0.029
 -0.244   0.071  -0.073   0.029   0.084  -0.007   0.024   0.075
 -0.155   0.051  -0.059   0.004  -0.006   0.074   0.004  -0.003
  0.029  -0.001  -0.002   0.045  -0.002  -0.000   0.040  -0.002
 -0.311   0.037   0.050  -0.004  -0.002   0.032  -0.003  -0.002
 -0.041   0.013   0.002  -0.056   0.010  -0.002  -0.051   0.011
  0.273  -0.043  -0.071  -0.029  -0.054   0.011  -0.025  -0.050
  0.183  -0.033  -0.058  -0.002   0.014  -0.052  -0.002   0.011
 -0.019   0.000  -0.014  -0.028   0.002  -0.000  -0.026   0.001
  0.297   0.030   0.051  -0.004   0.001  -0.022  -0.003  -0.000
  0.039  -0.006   0.006   0.024   0.008   0.001   0.019   0.010
 -0.275  -0.028  -0.036   0.023   0.013  -0.010   0.021   0.010
 -0.187  -0.019  -0.024   0.001  -0.029   0.020  -0.000  -0.025
  0.011  -0.003   0.005   0.010  -0.002  -0.007   0.006  -0.001
  0.005   0.001  -0.012   0.007  -0.001   0.003   0.005  -0.001
  0.002   0.000  -0.005   0.019   0.021  -0.010   0.013   0.020
 -0.006  -0.000   0.021   0.001   0.021   0.009  -0.003   0.018
  0.002  -0.000  -0.007   0.020   0.014  -0.020   0.016   0.008
  0.004  -0.000  -0.016   0.009  -0.013  -0.008   0.007  -0.014
 -0.000  -0.000  -0.001   0.007  -0.000   0.004   0.005  -0.000
 -0.000   0.000  -0.000  -0.007  -0.006   0.005  -0.009  -0.005
 -0.007  -0.006  -0.005  -0.019   0.004  -0.087  -0.017   0.003
 -0.004  -0.003  -0.008  -0.036  -0.174   0.032  -0.036  -0.141
  0.002   0.008  -0.001   0.087  -0.131  -0.036   0.065  -0.111
 -0.002  -0.002   0.007  -0.089   0.032   0.057  -0.076   0.018
 -0.001  -0.005   0.010  -0.036   0.159   0.133  -0.032   0.128
  0.001   0.000   0.002  -0.022   0.013   0.049  -0.020   0.010
  0.001  -0.001  -0.000   0.104   0.035  -0.021   0.081   0.029
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005  -0.001   0.001   0.001   0.001  -0.002  -0.001  -0.000   0.000   0.000   0.001   0.000  -0.001  -0.001
 -0.004   0.854   0.002   0.113  -0.291  -0.029  -0.121   0.312   0.029   0.003  -0.008  -0.001   0.194  -0.056  -0.151  -0.082
  0.005   0.002   0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001   0.001
 -0.001   0.113   0.000   2.766  -0.154  -0.469  -0.821   0.169   0.498   0.023  -0.004  -0.012  -0.002   0.012  -0.003   0.057
  0.001  -0.291   0.000  -0.154   4.028   0.562   0.169  -2.175  -0.605  -0.005   0.057   0.015   0.016  -0.007  -0.027  -0.062
  0.001  -0.029   0.001  -0.469   0.562   2.891   0.498  -0.604  -0.957  -0.012   0.015   0.026   0.032   0.047   0.019   0.001
  0.001  -0.121  -0.000  -0.821   0.169   0.498   0.883  -0.184  -0.528  -0.023   0.005   0.013   0.002  -0.014   0.003  -0.062
 -0.002   0.312   0.000   0.169  -2.175  -0.604  -0.184   2.334   0.649   0.005  -0.059  -0.016  -0.018   0.009   0.028   0.066
 -0.001   0.029  -0.000   0.498  -0.605  -0.957  -0.528   0.649   1.030   0.013  -0.016  -0.026  -0.035  -0.050  -0.021  -0.003
 -0.000   0.003   0.000   0.023  -0.005  -0.012  -0.023   0.005   0.013   0.001  -0.000  -0.000   0.000   0.001  -0.000   0.002
  0.000  -0.008   0.000  -0.004   0.057   0.015   0.005  -0.059  -0.016  -0.000   0.002   0.000   0.001  -0.001   0.001  -0.001
  0.000  -0.001   0.000  -0.012   0.015   0.026   0.013  -0.016  -0.026  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.194  -0.001  -0.002   0.016   0.032   0.002  -0.018  -0.035   0.000   0.001   0.001   1.998   0.042  -0.010  -0.028
  0.000  -0.056  -0.001   0.012  -0.007   0.047  -0.014   0.009  -0.050   0.001  -0.001   0.001   0.042   1.870   0.131   0.179
 -0.001  -0.151   0.001  -0.003  -0.027   0.019   0.003   0.028  -0.021  -0.000   0.001   0.001  -0.010   0.131   1.900  -0.168
 -0.001  -0.082   0.001   0.057  -0.062   0.001  -0.062   0.066  -0.003   0.002  -0.001   0.001  -0.028   0.179  -0.168   1.814
 -0.000  -0.008   0.000   0.067  -0.020  -0.006  -0.073   0.022   0.007   0.003  -0.001   0.000  -0.007   0.039  -0.036  -0.043
  0.002  -0.043  -0.000   0.010   0.000  -0.015  -0.011  -0.000   0.016   0.000  -0.000  -0.000  -0.036  -0.002  -0.010  -0.005
 -0.000  -0.024  -0.000  -0.007   0.061   0.002   0.007  -0.067  -0.002  -0.000   0.002   0.000  -0.002  -0.038  -0.013  -0.009
 -0.001   0.077   0.000   0.033  -0.063  -0.042  -0.036   0.069   0.046   0.001  -0.002  -0.001  -0.011  -0.013  -0.029   0.020
 -0.001   0.065   0.000   0.000  -0.034  -0.010  -0.001   0.037   0.011  -0.000  -0.001  -0.000  -0.006  -0.008   0.020  -0.027
  0.000   0.010   0.000  -0.017  -0.003   0.013   0.019   0.003  -0.015  -0.000  -0.000   0.000  -0.001  -0.002   0.004  -0.000
 -0.000  -0.005  -0.000   0.002   0.000  -0.002  -0.002  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
 -0.000  -0.003  -0.000  -0.000   0.008   0.000   0.001  -0.009  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.002  -0.002
  0.000   0.010   0.000   0.004  -0.007  -0.005  -0.005   0.009   0.006   0.000  -0.000  -0.000  -0.001  -0.002   0.002   0.003
  0.000   0.008   0.000   0.000  -0.004  -0.001  -0.000   0.005   0.001   0.000  -0.000  -0.000  -0.001  -0.002   0.003   0.003
 -0.000   0.001   0.000  -0.002  -0.000   0.002   0.002   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001
 -0.001   0.003   0.000  -0.010   0.009   0.029   0.011  -0.010  -0.021  -0.000   0.000   0.001  -0.005   0.001   0.001  -0.000
 -0.001  -0.006  -0.000  -0.011   0.068   0.010   0.010  -0.060  -0.013  -0.000   0.002   0.000  -0.005  -0.005  -0.005  -0.003
  0.001  -0.023  -0.000  -0.044   0.042   0.021   0.037  -0.041  -0.023  -0.001   0.001   0.001   0.002  -0.001  -0.004  -0.007
 -0.000   0.019   0.000   0.015  -0.049  -0.010  -0.012   0.044   0.012   0.000  -0.001  -0.000  -0.003  -0.006  -0.001   0.009
 -0.001   0.023   0.000   0.020  -0.091  -0.062  -0.022   0.087   0.055   0.001  -0.002  -0.001  -0.003  -0.006   0.001   0.004
  0.000   0.004   0.000   0.008  -0.020  -0.033  -0.008   0.021   0.030   0.000  -0.001  -0.001  -0.000  -0.002  -0.000  -0.003
  0.000  -0.001   0.000  -0.027  -0.010   0.004   0.018   0.009  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.001   0.006   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.002   0.008   0.001   0.001  -0.004  -0.001  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.001  -0.000  -0.005   0.003   0.001   0.002  -0.003  -0.002  -0.000   0.000   0.000   0.000   0.002  -0.001  -0.000
 -0.000   0.001   0.000   0.001  -0.007   0.000  -0.001   0.003   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000
 -0.000   0.001   0.000   0.001  -0.008  -0.007  -0.001   0.006   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.000   0.000   0.000   0.001  -0.001  -0.004  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.005  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.001  -0.043   0.001  -0.015   0.043   0.016   0.017  -0.046  -0.017  -0.001   0.002   0.001   0.034  -0.092   0.067   0.097
 -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.015   0.000  -0.010   0.015   0.005   0.007  -0.013  -0.004  -0.001   0.001   0.001   0.007  -0.026   0.028   0.032
 -0.000   0.043  -0.000   0.015  -0.053  -0.018  -0.013   0.047   0.015   0.001  -0.003  -0.001  -0.017   0.086  -0.069  -0.097
 -0.000   0.016  -0.000   0.005  -0.018  -0.012  -0.004   0.015   0.008   0.001  -0.001  -0.001  -0.009   0.029  -0.026  -0.032
 -0.000   0.017  -0.000   0.007  -0.013  -0.004  -0.004   0.010   0.004   0.000  -0.000  -0.000  -0.008   0.028  -0.030  -0.035
  0.000  -0.046   0.000  -0.013   0.047   0.015   0.010  -0.039  -0.011  -0.000   0.002   0.001   0.018  -0.093   0.075   0.105
  0.000  -0.017   0.000  -0.004   0.015   0.008   0.004  -0.011  -0.003  -0.000   0.001   0.000   0.010  -0.031   0.029   0.034
  0.000  -0.001   0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.002  -0.000   0.001  -0.003  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.003  -0.003  -0.003
 -0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001  -0.001
  0.000   0.034  -0.000   0.007  -0.017  -0.009  -0.008   0.018   0.010   0.000  -0.000  -0.000  -0.016   0.045  -0.033  -0.048
 -0.000  -0.092   0.000  -0.026   0.086   0.029   0.028  -0.093  -0.031  -0.001   0.003   0.001   0.045  -0.165   0.131   0.182
  0.000   0.067  -0.000   0.028  -0.069  -0.026  -0.030   0.075   0.029   0.001  -0.003  -0.001  -0.033   0.131  -0.107  -0.148
  0.000   0.097  -0.000   0.032  -0.097  -0.032  -0.035   0.105   0.034   0.001  -0.003  -0.001  -0.048   0.182  -0.148  -0.204
  0.000   0.022  -0.000   0.008  -0.021  -0.007  -0.008   0.022   0.008   0.000  -0.001  -0.000  -0.011   0.040  -0.032  -0.044
 -0.001  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.006  -0.005   0.001   0.004
 -0.000   0.011  -0.000   0.003  -0.010  -0.003  -0.003   0.010   0.003   0.000  -0.000  -0.000  -0.006   0.026  -0.019  -0.024
  0.001  -0.010   0.000  -0.002   0.008   0.003   0.002  -0.009  -0.003  -0.000   0.000   0.000   0.002  -0.020   0.019   0.022
  0.001  -0.013   0.000  -0.003   0.011   0.004   0.003  -0.012  -0.004  -0.000   0.000   0.000   0.005  -0.024   0.021   0.032
  0.000  -0.003   0.000  -0.001   0.002   0.001   0.001  -0.002  -0.001  -0.000   0.000   0.000   0.001  -0.004   0.004   0.007
  0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.001  -0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.002   0.001   0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.000  -0.000   0.003  -0.001  -0.002  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.002
 -0.001  -0.000  -0.000   0.003  -0.001   0.001   0.001  -0.002  -0.001   0.000   0.000   0.000   0.001   0.002  -0.002  -0.000
  0.000  -0.002   0.000   0.002   0.006  -0.002  -0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.004   0.005   0.004
  0.001   0.000   0.000   0.001   0.003   0.003  -0.001   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.002   0.002
  0.000   0.001   0.000   0.002  -0.001   0.002  -0.001   0.002   0.001   0.000  -0.000  -0.000  -0.001   0.003  -0.002  -0.001
  0.000   0.001  -0.000   0.002  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.002  -0.003  -0.001   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.001   0.004   0.003  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.002   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0049: real time      0.0049
    FORNL :  cpu time      0.3627: real time      0.3635
    STRESS:  cpu time      3.8071: real time      3.8160
    FORCOR:  cpu time      0.4206: real time      0.4216
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1011.04609  1011.04609  1011.04609
  Ewald     339.54787 -2310.32237 -3374.96600 -1411.09868   971.26455 -1049.99246
  Hartree 23308.68623 21021.79236 20004.64057 -1313.02963   904.88764 -1245.06339
  E(xc)   -4576.66254 -4576.64518 -4575.58234    -0.40237     0.36022    -0.43621
  Local  -39053.73916-34122.86878-32028.88796  2719.38008 -1878.13027  2310.51426
  n-local   458.04206   446.37027   437.40776     9.44976    -5.50231     4.53529
  augment  3755.22145  3755.08410  3751.14115     2.85037     1.13668    -3.83130
  Kinetic 14758.75220 14775.73735 14775.35160    -6.78767     5.86488   -15.64136
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.89419     0.19384     0.15087     0.36186    -0.11860     0.08483
  in kB       0.63279     0.13717     0.10676     0.25607    -0.08393     0.06003
  external pressure =        0.29 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2264.03
      direct lattice vectors                 reciprocal lattice vectors
    13.701708739  0.178252450  0.197255055     0.072454580  0.041691356 -0.000928409
    -6.691131274 11.625738752 -0.118791691    -0.001114007  0.085377215  0.000228630
     0.201038660 -0.035162778 14.110369968    -0.001022253  0.000135948  0.070884767

  length of vectors
    13.704287864 13.414289051 14.111845861     0.083598428  0.085384788  0.070892268


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.936E+03 -.459E+03 -.708E+01   0.940E+03 0.455E+03 0.181E+02   -.417E+01 0.410E+01 -.110E+02
   -.176E+02 0.299E+03 0.171E+03   0.127E+02 -.298E+03 -.169E+03   0.481E+01 -.908E+00 -.235E+01
   -.526E+02 -.292E+03 -.133E+03   0.529E+02 0.303E+03 0.135E+03   -.143E+00 -.105E+02 -.188E+01
   0.394E+03 -.906E+02 0.955E+03   -.400E+03 0.841E+02 -.990E+03   0.651E+01 0.649E+01 0.354E+02
   0.219E+03 0.308E+03 -.214E+03   -.216E+03 -.309E+03 0.212E+03   -.355E+01 0.729E+00 0.199E+01
   -.411E+02 -.352E+03 -.267E+03   0.382E+02 0.351E+03 0.268E+03   0.279E+01 0.557E+00 -.742E+00
   -.315E+03 -.123E+03 0.245E+03   0.317E+03 0.125E+03 -.247E+03   -.254E+01 -.188E+01 0.136E+01
   0.234E+01 0.332E+03 0.311E+03   -.123E+02 -.325E+03 -.303E+03   0.100E+02 -.690E+01 -.789E+01
   -.730E+01 0.315E+03 0.197E+03   0.780E+01 -.314E+03 -.197E+03   -.546E+00 -.126E+01 0.187E+00
   -.166E+03 -.197E+03 0.182E+03   0.167E+03 0.193E+03 -.184E+03   -.959E+00 0.461E+01 0.171E+01
   0.469E+02 0.308E+03 0.842E+02   -.372E+02 -.311E+03 -.856E+02   -.969E+01 0.271E+01 0.136E+01
   -.247E+03 -.636E+02 -.198E+03   0.253E+03 0.581E+02 0.197E+03   -.681E+01 0.547E+01 0.352E+00
   0.208E+02 -.270E+03 -.114E+03   -.256E+02 0.267E+03 0.114E+03   0.487E+01 0.311E+01 -.119E+00
   0.236E+03 -.649E+02 0.308E+03   -.235E+03 0.693E+02 -.300E+03   -.739E+00 -.444E+01 -.820E+01
   -.293E+03 -.137E+03 0.165E+03   0.291E+03 0.138E+03 -.172E+03   0.159E+01 -.343E+00 0.734E+01
   0.652E+01 0.237E+03 0.301E+03   -.225E+01 -.242E+03 -.304E+03   -.434E+01 0.550E+01 0.224E+01
   -.207E+03 0.146E+03 -.204E+03   0.208E+03 -.148E+03 0.209E+03   -.703E+00 0.173E+01 -.509E+01
   -.213E+03 0.640E+02 -.283E+03   0.212E+03 -.678E+02 0.275E+03   0.562E+00 0.387E+01 0.752E+01
   0.316E+03 -.143E+03 0.265E+03   -.317E+03 0.148E+03 -.252E+03   0.122E+01 -.481E+01 -.122E+02
   0.271E+03 -.704E+02 0.252E+03   -.261E+03 0.685E+02 -.258E+03   -.974E+01 0.191E+01 0.537E+01
   0.659E+02 -.361E+03 -.321E+03   -.762E+02 0.361E+03 0.324E+03   0.103E+02 0.685E+00 -.380E+01
   0.180E+03 0.183E+03 -.189E+03   -.180E+03 -.176E+03 0.193E+03   0.663E+00 -.682E+01 -.471E+01
   0.314E+02 -.266E+03 -.354E+03   -.285E+02 0.264E+03 0.342E+03   -.287E+01 0.266E+01 0.123E+02
   0.105E+03 0.701E+02 -.108E+03   -.107E+03 -.686E+02 0.113E+03   0.163E+01 -.154E+01 -.571E+01
   0.112E+03 0.831E+02 -.100E+03   -.109E+03 -.867E+02 0.970E+02   -.349E+01 0.375E+01 0.316E+01
   -.956E+02 -.651E+02 -.119E+03   0.992E+02 0.670E+02 0.115E+03   -.368E+01 -.211E+01 0.387E+01
   0.100E+03 -.114E+03 0.860E+02   -.104E+03 0.117E+03 -.824E+02   0.386E+01 -.268E+01 -.371E+01
   0.905E+02 -.590E+02 0.128E+03   -.913E+02 0.592E+02 -.134E+03   0.956E+00 -.266E+00 0.645E+01
   -.394E+02 0.153E+03 -.164E+03   0.417E+02 -.151E+03 0.165E+03   -.235E+01 -.181E+01 -.199E+00
   -.773E+02 0.123E+03 -.133E+03   0.741E+02 -.121E+03 0.128E+03   0.359E+01 -.142E+01 0.531E+01
   -.847E+02 0.789E+02 -.895E+02   0.839E+02 -.798E+02 0.887E+02   0.818E+00 0.893E+00 0.992E+00
   0.450E+02 0.152E+03 0.537E+02   -.443E+02 -.151E+03 -.491E+02   -.888E+00 -.177E+01 -.474E+01
   0.159E+02 -.148E+03 0.852E+02   -.195E+02 0.152E+03 -.851E+02   0.380E+01 -.386E+01 -.173E+00
   -.118E+03 -.592E+02 0.873E+02   0.118E+03 0.569E+02 -.872E+02   -.869E+00 0.227E+01 -.303E+00
   0.124E+03 -.345E+02 -.900E+02   -.118E+03 0.293E+02 0.883E+02   -.629E+01 0.550E+01 0.150E+01
   0.791E+02 -.103E+03 0.773E+02   -.766E+02 0.101E+03 -.833E+02   -.256E+01 0.141E+01 0.630E+01
   0.924E+02 0.913E+02 -.224E+02   -.903E+02 -.864E+02 0.245E+02   -.228E+01 -.530E+01 -.221E+01
   -.140E+03 0.202E+03 -.921E+02   0.180E+03 -.200E+03 0.906E+02   -.397E+02 -.168E+01 0.148E+01
   -.188E+03 0.201E+03 -.851E+02   0.205E+03 -.218E+03 0.790E+02   -.170E+02 0.165E+02 0.619E+01
   0.601E+02 -.121E+03 -.315E+03   -.399E+02 0.136E+03 0.336E+03   -.203E+02 -.151E+02 -.214E+02
   -.301E+02 -.226E+03 0.326E+03   0.446E+02 0.231E+03 -.353E+03   -.146E+02 -.480E+01 0.267E+02
   0.197E+03 0.484E+02 -.118E+02   -.194E+03 -.169E+02 0.243E+02   -.242E+01 -.315E+02 -.126E+02
   0.676E+02 -.134E+03 -.310E+03   -.462E+02 0.152E+03 0.330E+03   -.214E+02 -.184E+02 -.199E+02
   -.697E+02 -.135E+03 0.208E+03   0.932E+02 0.115E+03 -.221E+03   -.237E+02 0.197E+02 0.135E+02
   0.483E+02 -.230E+03 -.230E+03   -.201E+02 0.253E+03 0.239E+03   -.281E+02 -.232E+02 -.956E+01
   0.234E+03 -.236E+03 0.258E+03   -.253E+03 0.254E+03 -.265E+03   0.189E+02 -.178E+02 0.701E+01
   0.148E+03 -.172E+03 0.458E+02   -.160E+03 0.192E+03 -.379E+02   0.123E+02 -.204E+02 -.792E+01
   -.228E+03 0.374E+02 -.390E+03   0.237E+03 -.533E+02 0.418E+03   -.932E+01 0.161E+02 -.279E+02
   -.772E+02 -.105E+03 0.341E+03   0.981E+02 0.913E+02 -.363E+03   -.210E+02 0.137E+02 0.220E+02
   0.168E+03 0.137E+03 -.383E+03   -.194E+03 -.130E+03 0.400E+03   0.261E+02 -.730E+01 -.170E+02
   0.279E+02 0.835E+02 0.212E+03   -.552E+02 -.102E+03 -.222E+03   0.273E+02 0.182E+02 0.983E+01
   0.113E+03 0.155E+03 -.410E+03   -.135E+03 -.145E+03 0.437E+03   0.221E+02 -.972E+01 -.275E+02
   -.834E+02 0.481E+02 0.157E+03   0.630E+02 -.557E+02 -.160E+03   0.204E+02 0.754E+01 0.342E+01
   0.790E+02 0.112E+03 -.320E+03   -.935E+02 -.976E+02 0.345E+03   0.145E+02 -.149E+02 -.252E+02
   0.657E+02 0.164E+03 0.470E+03   -.688E+02 -.172E+03 -.495E+03   0.318E+01 0.786E+01 0.254E+02
   -.148E+03 -.719E+02 -.215E+03   0.145E+03 0.694E+02 0.235E+03   0.271E+01 0.259E+01 -.209E+02
   -.122E+03 -.169E+03 -.212E+03   0.122E+03 0.172E+03 0.228E+03   0.526E+00 -.265E+01 -.160E+02
   0.301E+03 0.997E+02 0.163E+03   -.320E+03 -.129E+03 -.168E+03   0.193E+02 0.292E+02 0.537E+01
   -.205E+02 0.484E+03 -.584E+02   0.336E+02 -.512E+03 0.723E+02   -.133E+02 0.279E+02 -.139E+02
   -.291E+03 -.642E+02 0.531E+02   0.280E+03 0.859E+02 -.384E+02   0.113E+02 -.217E+02 -.147E+02
   0.309E+03 0.433E+02 0.121E+03   -.328E+03 -.696E+02 -.120E+03   0.195E+02 0.264E+02 -.953E+00
   0.497E+02 0.421E+03 -.197E+03   -.399E+02 -.443E+03 0.229E+03   -.986E+01 0.225E+02 -.325E+02
   0.328E+03 -.183E+03 -.107E+03   -.351E+03 0.173E+03 0.137E+03   0.228E+02 0.105E+02 -.294E+02
   -.140E+03 0.380E+03 0.417E+02   0.168E+03 -.398E+03 -.353E+02   -.285E+02 0.183E+02 -.643E+01
   0.863E+02 -.390E+03 0.221E+02   -.111E+03 0.404E+03 -.421E+02   0.243E+02 -.142E+02 0.199E+02
   -.350E+03 0.767E+02 -.291E+02   0.374E+03 -.628E+02 0.175E+02   -.241E+02 -.139E+02 0.116E+02
   0.223E+03 -.316E+03 -.469E+02   -.259E+03 0.328E+03 0.459E+02   0.366E+02 -.119E+02 0.972E+00
   0.102E+03 -.382E+03 0.707E+01   -.129E+03 0.397E+03 -.236E+02   0.265E+02 -.150E+02 0.165E+02
   -.391E+03 -.275E+03 -.210E+03   0.408E+03 0.292E+03 0.225E+03   -.171E+02 -.166E+02 -.154E+02
   -.250E+03 -.110E+03 -.119E+03   0.269E+03 0.138E+03 0.117E+03   -.194E+02 -.277E+02 0.146E+01
   0.349E+03 0.278E+03 -.107E+01   -.358E+03 -.300E+03 -.152E+02   0.902E+01 0.224E+02 0.163E+02
   0.257E+02 0.255E+03 0.474E+02   -.224E+02 -.264E+03 -.515E+02   -.331E+01 0.870E+01 0.415E+01
   0.394E+02 0.167E+03 0.177E+03   -.589E+02 -.155E+03 -.174E+03   0.195E+02 -.119E+02 -.380E+01
   -.101E+03 -.251E+03 -.228E+03   0.111E+03 0.260E+03 0.237E+03   -.980E+01 -.842E+01 -.853E+01
   -.729E+02 -.371E+03 -.322E+03   0.764E+02 0.388E+03 0.334E+03   -.349E+01 -.165E+02 -.118E+02
   0.183E+03 0.182E+03 -.334E+03   -.211E+03 -.167E+03 0.358E+03   0.282E+02 -.147E+02 -.236E+02
   -.108E+03 0.234E+03 0.355E+03   0.969E+02 -.246E+03 -.385E+03   0.108E+02 0.114E+02 0.306E+02
   0.522E+02 -.291E+03 0.382E+03   -.345E+02 0.287E+03 -.397E+03   -.177E+02 0.412E+01 0.147E+02
   0.142E+03 0.310E+03 -.367E+03   -.158E+03 -.316E+03 0.396E+03   0.159E+02 0.569E+01 -.290E+02
   0.412E+02 0.405E+03 0.304E+03   -.438E+02 -.425E+03 -.320E+03   0.269E+01 0.193E+02 0.158E+02
   0.183E+03 0.826E+02 -.241E+03   -.202E+03 -.916E+02 0.272E+03   0.190E+02 0.902E+01 -.310E+02
   -.149E+03 -.148E+03 0.345E+03   0.167E+03 0.130E+03 -.371E+03   -.180E+02 0.180E+02 0.257E+02
   -.356E+03 -.821E+02 0.457E+03   0.374E+03 0.819E+02 -.482E+03   -.184E+02 0.252E+00 0.246E+02
   -.348E+02 -.167E+03 -.385E+03   0.580E+02 0.178E+03 0.415E+03   -.233E+02 -.114E+02 -.300E+02
   0.823E+02 0.255E+03 0.484E+03   -.881E+02 -.266E+03 -.509E+03   0.581E+01 0.112E+02 0.250E+02
   0.198E+03 -.654E+02 0.292E+03   -.190E+03 0.880E+02 -.308E+03   -.818E+01 -.227E+02 0.163E+02
   -.190E+03 0.116E+03 -.145E+03   0.188E+03 -.136E+03 0.131E+03   0.267E+01 0.195E+02 0.147E+02
   0.251E+03 -.553E+02 0.363E+03   -.252E+03 0.832E+02 -.383E+03   0.110E+01 -.280E+02 0.201E+02
   0.915E+02 0.197E+01 0.305E+03   -.756E+02 0.186E+02 -.319E+03   -.159E+02 -.206E+02 0.136E+02
   -.155E+03 -.290E+02 -.343E+03   0.147E+03 0.933E+01 0.369E+03   0.842E+01 0.198E+02 -.260E+02
   -.239E+03 0.924E+02 -.300E+03   0.240E+03 -.120E+03 0.312E+03   -.110E+01 0.278E+02 -.116E+02
   0.332E+03 -.379E+03 0.154E+03   -.352E+03 0.397E+03 -.163E+03   0.202E+02 -.181E+02 0.919E+01
   0.224E+03 -.486E+03 0.488E+02   -.234E+03 0.510E+03 -.512E+02   0.981E+01 -.245E+02 0.247E+01
   0.533E+02 0.184E+03 -.209E+03   -.478E+02 -.184E+03 0.204E+03   -.554E+01 -.195E+00 0.509E+01
   -.493E+03 0.875E+02 -.174E+03   0.533E+03 -.797E+02 0.164E+03   -.400E+02 -.780E+01 0.999E+01
   0.151E+03 0.200E+03 -.632E+02   -.158E+03 -.199E+03 0.365E+02   0.681E+01 -.931E+00 0.268E+02
   0.236E+03 0.175E+03 -.826E+02   -.251E+03 -.191E+03 0.603E+02   0.146E+02 0.158E+02 0.224E+02
   -.238E+03 -.303E+02 -.617E+02   0.244E+03 0.342E+02 0.361E+02   -.547E+01 -.395E+01 0.256E+02
   -.363E+03 -.511E+02 -.364E+02   0.384E+03 0.662E+02 0.103E+02   -.209E+02 -.153E+02 0.263E+02
   0.366E+02 -.125E+03 -.318E+02   -.379E+02 0.126E+03 0.376E+01   0.132E+01 -.416E+00 0.281E+02
   0.346E+03 0.554E+02 0.609E+01   -.363E+03 -.678E+02 0.217E+02   0.172E+02 0.125E+02 -.279E+02
   -.752E+02 0.351E+03 0.198E+02   0.782E+02 -.372E+03 0.589E+01   -.299E+01 0.212E+02 -.259E+02
   0.192E+03 0.318E+02 0.212E+03   -.193E+03 -.314E+02 -.209E+03   0.976E+00 -.352E+00 -.319E+01
   0.328E+03 0.320E+02 0.255E+02   -.358E+03 -.429E+02 -.292E+02   0.310E+02 0.109E+02 0.367E+01
   -.246E+03 0.277E+03 -.897E+02   0.256E+03 -.288E+03 0.980E+02   -.997E+01 0.108E+02 -.827E+01
   -.132E+03 0.496E+03 -.311E+02   0.137E+03 -.524E+03 0.366E+02   -.507E+01 0.277E+02 -.548E+01
   -.233E+02 -.315E+03 -.366E+02   0.375E+02 0.312E+03 0.610E+02   -.142E+02 0.332E+01 -.244E+02
   -.261E+03 -.254E+03 0.110E+03   0.282E+03 0.267E+03 -.890E+02   -.203E+02 -.130E+02 -.205E+02
   0.157E+00 -.293E+02 -.102E+03   -.753E+01 0.192E+02 0.105E+03   0.739E+01 0.101E+02 -.329E+01
 -----------------------------------------------------------------------------------------------
   0.236E+02 -.185E+02 0.309E+02   -.152E-11 0.966E-12 -.824E-12   -.238E+02 0.187E+02 -.309E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81643      8.67559      8.56397         0.012131     -0.007406      0.008686
     -1.37702      5.14476      7.71216        -0.090295      0.028107     -0.279652
     12.15879      2.86940      1.59448         0.156718     -0.038427     -0.053210
      2.68806      7.61195      6.11953        -0.008668     -0.002433     -0.000828
      3.95114      3.92049      6.17765        -0.022309      0.063485     -0.137660
     -1.20436     10.36910     10.77054        -0.075218      0.017005      0.008689
      8.51111      6.60860      3.25950         0.027218      0.027241      0.001415
      8.41515      1.47569      3.30371         0.009529     -0.034514     -0.045353
      8.62411      9.00675     12.87324        -0.035156     -0.049001     -0.078426
     -3.66225     11.43166     12.55249        -0.022027      0.012705      0.018351
      5.62107      8.68609     12.94221         0.006995      0.002725      0.030407
     -5.17999      9.09470      1.76770        -0.004243      0.023080      0.000256
      1.66309      2.80079      1.55735         0.052961     -0.007374      0.013706
     -1.24883      2.57337     12.54683        -0.010989     -0.023293     -0.002934
      9.95995      4.12528      3.49283         0.039658      0.010056      0.007847
      5.45550      1.45459      2.90796        -0.058070      0.015062     -0.003970
      1.82118      5.11040     10.76915         0.021330     -0.030951     -0.035254
      8.49718      1.29487      6.23480         0.005958      0.029398      0.022944
     -1.37721     10.43755      7.79381        -0.007157     -0.003783      0.020227
      5.54632      6.68694      3.20217        -0.045718     -0.025647      0.025716
      1.90799     10.29909     10.98939        -0.002215     -0.002013      0.003583
     -2.66884      7.74763     10.77835        -0.003690      0.017644     -0.016968
      8.41982      6.44892      6.48118         0.002293      0.017784      0.000481
     -1.23178      5.08730     10.86533        -0.083321      0.103728     -0.107900
      5.43638      1.38425      6.15505        -0.064521     -0.055042      0.032103
      5.44235      6.46240      6.44627         0.015060     -0.077870     -0.008529
     -2.95971      7.68779      7.65469         0.206250     -0.041077      0.072975
      3.88295      4.14719      3.00300         0.104883     -0.044363      0.021008
      3.56502      7.72703     11.23928         0.004495     -0.083232      0.056262
     10.08136      3.99218      6.57649         0.230427      0.084026     -0.082792
      3.04166      0.11915      1.77241        -0.024602     -0.028922      0.137193
      1.57313      5.14348      7.61285        -0.127498     -0.138539      0.091101
      1.76984     10.26616      7.75794        -0.025373      0.072944     -0.057930
      1.99788      2.64505     12.57905         0.122079     -0.127453     -0.140874
      5.39627      9.32654      1.94431        -0.089720      0.044285     -0.204452
      4.29326     11.52698     12.52710         0.059438     -0.045049      0.061327
     10.76555      0.27869      1.53537        -0.077158     -0.145763      0.006507
     12.02072      1.11015      1.49147         0.131100      0.133349     -0.006843
     -1.29610      8.75389     10.55254         0.000049     -0.015015      0.005840
      0.19188      5.41645     11.29513        -0.000132      0.003560      0.015386
     -1.92613      6.56187      7.15554        -0.034919      0.017299      0.019223
      1.96775      6.61228      7.43682         0.042146      0.123034     -0.035217
      6.83005      1.78107      6.62878         0.049486      0.016957      0.005896
      5.13940     10.29874     12.35987        -0.019794      0.028987     -0.013192
      6.78537      9.83719      2.16185         0.116660      0.021945      0.037944
     -5.07667     10.43736     12.40564         0.007617      0.031523     -0.017473
      8.63200      3.01361      3.64021        -0.005916      0.009763      0.002829
      4.93649      5.02653      6.86454         0.017612      0.045772      0.003189
      4.79314      3.05042      2.49173         0.000872      0.003571     -0.007840
      2.44640      8.73430     11.53885        -0.036904      0.034205     -0.000392
      0.32488      9.92012      7.54305         0.015483     -0.005072      0.009138
      9.07835      4.96102      7.19783        -0.089844      0.073270      0.036635
      0.47920      2.46323     12.49584        -0.085995     -0.010344     -0.007064
      2.27412      1.35002      2.28290         0.012100     -0.010194     -0.007900
      7.06315      6.45862      2.51614         0.010288      0.005922     -0.013538
     11.26318      3.24793      2.81687        -0.075215      0.035925      0.075189
     -2.21610     10.85423     11.89454         0.062129     -0.031544     -0.028628
     -1.65514      3.68196     11.23733         0.000041     -0.029442     -0.000662
     11.39983      4.07453      7.46900        -0.065501     -0.007877     -0.020469
      4.35109      7.45712      6.96479        -0.043153      0.031745      0.024719
      4.98877      0.05107      6.70411         0.016844      0.057803     -0.032937
      4.39947      7.49785     12.49037        -0.021332     -0.001858     -0.017352
      4.91890      8.32946      2.97931        -0.024204     -0.068180      0.081802
      4.47771      0.18388      2.30024         0.008002      0.013438     -0.016952
     -4.21300      7.55052      6.81890        -0.177511     -0.029905     -0.098421
      2.44074      3.81381     11.68512        -0.014108      0.009883     -0.004342
      2.44585      4.01916      2.57685        -0.095745     -0.011386     -0.052162
      3.02329     11.47618     11.70870        -0.060553     -0.015046     -0.036505
      8.95700      8.14178      3.15554         0.004159     -0.037223      0.015829
      2.18861     11.61673      7.24824        -0.015395     -0.066892      0.034489
      2.42978      4.21949      6.70892         0.012878     -0.010142     -0.024207
     -3.95833      8.16214     11.75694         0.007004     -0.003402      0.013004
      9.60664      0.91159      2.22885        -0.053529      0.038199      0.038672
     -0.00821      2.94159      1.65702        -0.134064     -0.012263     -0.015537
      0.31681     10.76142     11.16470         0.053699      0.002017      0.003508
     -2.20188      6.12298     11.33257         0.074696     -0.093449     -0.022135
      0.13006      4.93321      7.07472         0.095180      0.004227     -0.004491
      2.64567      9.14673      7.03277         0.010511     -0.012412      0.004158
      4.42425      2.47965      6.72270         0.025497     -0.071231      0.003976
      7.19586      8.35871     12.49030         0.019367      0.000229     -0.005115
      4.37347     10.57157      2.16999         0.012528     -0.005171      0.009185
      2.68426      1.41041     12.03943        -0.055544      0.101261      0.036212
      9.60208      5.58365      2.69318        -0.001311     -0.012001      0.001241
      6.75610      6.71664      7.13218         0.000435      0.002337      0.009658
      7.07863      1.19063      2.49801         0.045866      0.000896     -0.001531
     -2.29390      9.01121      7.35653        -0.007921      0.012466     -0.002636
      2.90331      6.43462     10.76352         0.022869      0.037270      0.013094
      4.37627      5.52494      2.64777         0.028431      0.063854     -0.017348
     11.74221      1.17233     12.39345         0.015454      0.039783     -0.007304
     -4.31087     10.51909      2.23219         0.037762      0.060177     -0.006019
      9.60722      2.55978      6.71189        -0.074301     -0.120324      0.004838
     11.85242      3.27440     14.25374         0.004557      0.000146     -0.006335
     -1.55654     11.07376      9.34026        -0.005746     -0.009015      0.000810
     -1.19274      5.12464      9.28471         0.030994      0.003793      0.378886
      4.53729      8.23189     10.15903         0.018030      0.021952     -0.050239
      5.29958      1.44792      4.66410         0.000566     -0.000719     -0.007221
      5.10197      8.83693      0.55251         0.038432      0.031531      0.087808
      3.07372      0.12884      0.26658        -0.027844     -0.005743     -0.093991
     10.51347      4.38901      5.19257        -0.040735     -0.023787      0.069148
      5.43147      6.52569      4.95719         0.001768      0.003028     -0.008510
     -3.24276      7.40769      9.10495        -0.011135      0.004344      0.015629
      1.69415      4.68685      9.03564        -0.000617      0.026847     -0.049379
      3.91020      4.04418      4.59255         0.001617     -0.006196      0.120162
      3.78559     11.51858     14.07849        -0.000067     -0.003413     -0.037360
      8.72343      8.82735      0.33259         0.006297      0.012221      0.063963
      8.59604      0.62370      4.66276        -0.000586     -0.003889     -0.001492
      2.29791     10.09411      9.20315         0.019686     -0.009932      0.040441
      2.40913      2.97193     14.01387         0.008716      0.011266      0.091125
      8.24770      6.23777      4.83052        -0.007274      0.010150      0.021064
 -----------------------------------------------------------------------------------
    total drift:                               -0.187601      0.225485     -0.028407


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.52528839 eV

  energy  without entropy=    -1001.50289314  energy(sigma->0) =    -1001.51409077
 
 d Force =-0.4319415E-02[-0.128E-01, 0.418E-02]  d Energy =-0.4738007E-02 0.419E-03
 d Force = 0.1301049E+01[ 0.123E+01, 0.137E+01]  d Ewald  = 0.1637147E+01-0.336E+00


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


    POTLOK:  cpu time      2.3278: real time      2.3334


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


 stress matrix after NEB project (eV)
      0.89419      0.35885      0.08483
      0.36186      0.19384     -0.11818
      0.08587     -0.11860      0.15087
  FORCES: max atom, RMS     0.380170    0.101166
  FORCE total and by dimension    1.056200    0.378886
  Stress total and by dimension    1.078068    0.894195
 Steepest descent step on ions:
 trial-energy change:    0.004738  1 .order    0.004360   -0.004215    0.012934
  (g-gl).g = 0.422E-02      g.g   = 0.422E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.418E-02   g(Stress)= 0.326E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.22285  (harmonic =   0.24579) maximal distance =0.00076014
 next E    = -1001.530492   (d E  =  -0.00047)


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


    WAVPRE:  cpu time      0.0200: real time      0.0202
    FEWALD:  cpu time      0.0019: real time      0.0019
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      45266.48 KBytes
  max/ min on nodes  :       1713.95       1001.70

    ORTHCH:  cpu time      0.1973: real time      0.1978
    POTLOK:  cpu time      2.3314: real time      2.3370
    EDDIAG:  cpu time      0.6687: real time      0.6703
     LOOP+:  cpu time    524.1803: real time    525.7501


--------------------------------------- Ionic step        3  -------------------------------------------




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


    TRIAL :  cpu time      3.2491: real time      3.2568
    CORREC:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.2576: real time      3.2653

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.2600345E-02  (-0.9637422E-01)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9849045 magnetization      -0.5239418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64334.36787894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82365936
  PAW double counting   =     84632.55069895   -92068.17587736
  entropy T*S    EENTRO =        -0.02308025
  eigenvalues    EBANDS =    -21682.41512450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52268802 eV

  energy without entropy =    -1001.49960777  energy(sigma->0) =    -1001.51114790


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




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


    TRIAL :  cpu time      4.3921: real time      4.4025
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.3941: real time      4.4045

 eigenvalue-minimisations  :  3930
 total energy-change (2. order) :-0.8563798E-02  (-0.8563797E-02)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9849045 magnetization      -0.5239418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64334.36787894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82365936
  PAW double counting   =     84632.55069895   -92068.17587736
  entropy T*S    EENTRO =        -0.02308069
  eigenvalues    EBANDS =    -21682.42368786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53125182 eV

  energy without entropy =    -1001.50817113  energy(sigma->0) =    -1001.51971147


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




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


    TRIAL :  cpu time      4.1233: real time      4.1330
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      4.1250: real time      4.1350

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.2961460E-03  (-0.2961466E-03)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9849045 magnetization      -0.5239418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64334.36787894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82365936
  PAW double counting   =     84632.55069895   -92068.17587736
  entropy T*S    EENTRO =        -0.02308068
  eigenvalues    EBANDS =    -21682.42398401
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53154796 eV

  energy without entropy =    -1001.50846729  energy(sigma->0) =    -1001.52000762


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




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


    TRIAL :  cpu time      4.5197: real time      4.5304
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      4.5215: real time      4.5323

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.2511403E-04  (-0.2511415E-04)
 number of electron     771.0000162 magnetization      -1.0000003
 augmentation part      163.9849045 magnetization      -0.5239418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64334.36787894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82365936
  PAW double counting   =     84632.55069895   -92068.17587736
  entropy T*S    EENTRO =        -0.02308067
  eigenvalues    EBANDS =    -21682.42400913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53157308 eV

  energy without entropy =    -1001.50849240  energy(sigma->0) =    -1001.52003274


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




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


    TRIAL :  cpu time      4.1882: real time      4.1981
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1995: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      4.3898: real time      4.4003

 eigenvalue-minimisations  :  3780
 total energy-change (2. order) :-0.3059598E-05  (-0.3058649E-05)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9869007 magnetization      -0.5170871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64334.36787894
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82365936
  PAW double counting   =     84632.55069895   -92068.17587736
  entropy T*S    EENTRO =        -0.02308067
  eigenvalues    EBANDS =    -21682.42401219
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53157614 eV

  energy without entropy =    -1001.50849546  energy(sigma->0) =    -1001.52003580


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




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


    POTLOK:  cpu time      0.4546: real time      0.4557
    SETDIJ:  cpu time      1.7792: real time      1.7834
    TRIAL :  cpu time      2.5049: real time      2.5111
    CORREC:  cpu time      3.3856: real time      3.3939
    CHARGE:  cpu time      0.1991: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.3247: real time      8.3450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6805637E-02  (-0.3456032E-02)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9747729 magnetization      -0.5211359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64341.94397781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.07491422
  PAW double counting   =     84625.02027669   -92060.87611765
  entropy T*S    EENTRO =        -0.02261665
  eigenvalues    EBANDS =    -21674.86169999
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52477050 eV

  energy without entropy =    -1001.50215385  energy(sigma->0) =    -1001.51346217


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




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


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8500: real time      1.8544
    TRIAL :  cpu time      2.4941: real time      2.5003
    CORREC:  cpu time      3.4422: real time      3.4506
    CHARGE:  cpu time      0.2014: real time      0.2019
    --------------------------------------------
      LOOP:  cpu time      8.4426: real time      8.4634

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3407730E-02  (-0.1157203E-02)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9792273 magnetization      -0.5248300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64338.12552747
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97654674
  PAW double counting   =     84620.17279219   -92054.92727889
  entropy T*S    EENTRO =        -0.02223529
  eigenvalues    EBANDS =    -21679.68700886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52817823 eV

  energy without entropy =    -1001.50594294  energy(sigma->0) =    -1001.51706059


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




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


    POTLOK:  cpu time      0.5431: real time      0.5444
    SETDIJ:  cpu time      1.8913: real time      1.8958
    TRIAL :  cpu time      2.5046: real time      2.5108
    CORREC:  cpu time      3.4734: real time      3.4819
    CHARGE:  cpu time      0.1995: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.6129: real time      8.6343

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1162365E-02  (-0.2472863E-03)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9791296 magnetization      -0.5252726

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64337.51870190
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.99030209
  PAW double counting   =     84618.98312161   -92054.30842794
  entropy T*S    EENTRO =        -0.02228173
  eigenvalues    EBANDS =    -21679.73831388
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52934059 eV

  energy without entropy =    -1001.50705887  energy(sigma->0) =    -1001.51819973


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




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


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.9215: real time      1.9260
    TRIAL :  cpu time      2.4886: real time      2.4948
    CORREC:  cpu time      3.4437: real time      3.4521
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.5091: real time      8.5302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2758112E-03  (-0.2927402E-03)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9760813 magnetization      -0.5256101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64337.35768876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.96782346
  PAW double counting   =     84620.43148326   -92055.85677456
  entropy T*S    EENTRO =        -0.02226897
  eigenvalues    EBANDS =    -21679.77709279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52961641 eV

  energy without entropy =    -1001.50734743  energy(sigma->0) =    -1001.51848192


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




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


    POTLOK:  cpu time      0.4556: real time      0.4566
    SETDIJ:  cpu time      1.8737: real time      1.8782
    TRIAL :  cpu time      2.4652: real time      2.4713
    CORREC:  cpu time      3.4561: real time      3.4646
    CHARGE:  cpu time      0.1995: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.4511: real time      8.4720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2943243E-03  (-0.2589968E-03)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9765389 magnetization      -0.5249848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.40254049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92128058
  PAW double counting   =     84621.19018312   -92056.44669560
  entropy T*S    EENTRO =        -0.02228916
  eigenvalues    EBANDS =    -21680.85478408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.52991073 eV

  energy without entropy =    -1001.50762157  energy(sigma->0) =    -1001.51876615


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




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


    POTLOK:  cpu time      0.4573: real time      0.4584
    SETDIJ:  cpu time      1.8510: real time      1.8554
    TRIAL :  cpu time      2.5022: real time      2.5084
    CORREC:  cpu time      3.5048: real time      3.5134
    CHARGE:  cpu time      0.2000: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.5165: real time      8.5374

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2630533E-03  (-0.4020060E-04)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9755262 magnetization      -0.5251596

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.17585815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90225921
  PAW double counting   =     84622.75760479   -92058.19901773
  entropy T*S    EENTRO =        -0.02224443
  eigenvalues    EBANDS =    -21680.87778745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53017378 eV

  energy without entropy =    -1001.50792936  energy(sigma->0) =    -1001.51905157


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4849: real time      0.4861
    SETDIJ:  cpu time      1.9379: real time      1.9425
    TRIAL :  cpu time      2.5003: real time      2.5065
    CORREC:  cpu time      3.4341: real time      3.4424
    CHARGE:  cpu time      0.1992: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.5573: real time      8.5785

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3994731E-04  (-0.6459499E-04)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9766407 magnetization      -0.5248778

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64335.84686975
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.89340260
  PAW double counting   =     84622.53600097   -92057.90700577
  entropy T*S    EENTRO =        -0.02225197
  eigenvalues    EBANDS =    -21681.26841207
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53021373 eV

  energy without entropy =    -1001.50796176  energy(sigma->0) =    -1001.51908775


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4561
    SETDIJ:  cpu time      1.8518: real time      1.8561
    TRIAL :  cpu time      2.4785: real time      2.4846
    CORREC:  cpu time      3.4372: real time      3.4456
    CHARGE:  cpu time      0.1993: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.4229: real time      8.4435

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6375829E-04  (-0.7207357E-04)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9761013 magnetization      -0.5250605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.11050288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90348971
  PAW double counting   =     84623.03560896   -92058.53184033
  entropy T*S    EENTRO =        -0.02223126
  eigenvalues    EBANDS =    -21680.88969569
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53027749 eV

  energy without entropy =    -1001.50804623  energy(sigma->0) =    -1001.51916186


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      2.4656: real time      2.4718
    CORREC:  cpu time      3.4409: real time      3.4493
    CHARGE:  cpu time      0.2002: real time      0.2006
    --------------------------------------------
      LOOP:  cpu time      8.4204: real time      8.4409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7243246E-04  (-0.3038881E-04)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9771619 magnetization      -0.5249027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64335.92680332
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90076083
  PAW double counting   =     84622.97248571   -92058.38930418
  entropy T*S    EENTRO =        -0.02227166
  eigenvalues    EBANDS =    -21681.15017241
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53034992 eV

  energy without entropy =    -1001.50807826  energy(sigma->0) =    -1001.51921409


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5365: real time      0.5377
    SETDIJ:  cpu time      1.8478: real time      1.8521
    TRIAL :  cpu time      2.4942: real time      2.5004
    CORREC:  cpu time      3.5350: real time      3.5439
    CHARGE:  cpu time      0.2012: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time      8.6158: real time      8.6372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3002310E-04  (-0.1283361E-04)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9776411 magnetization      -0.5250590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.13023294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90626817
  PAW double counting   =     84623.30928235   -92058.76626083
  entropy T*S    EENTRO =        -0.02226748
  eigenvalues    EBANDS =    -21680.91207973
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53037994 eV

  energy without entropy =    -1001.50811247  energy(sigma->0) =    -1001.51924621


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.8440: real time      1.8484
    TRIAL :  cpu time      2.4723: real time      2.4784
    CORREC:  cpu time      3.4404: real time      3.4488
    CHARGE:  cpu time      0.1993: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      8.4204: real time      8.4414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1327263E-04  (-0.9143754E-05)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9785350 magnetization      -0.5251340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07238015
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90506997
  PAW double counting   =     84623.26489999   -92058.71276398
  entropy T*S    EENTRO =        -0.02226709
  eigenvalues    EBANDS =    -21680.97786628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53039322 eV

  energy without entropy =    -1001.50812612  energy(sigma->0) =    -1001.51925967


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8635: real time      1.8679
    TRIAL :  cpu time      2.4678: real time      2.4739
    CORREC:  cpu time      3.4442: real time      3.4526
    CHARGE:  cpu time      0.2102: real time      0.2107
    --------------------------------------------
      LOOP:  cpu time      8.4433: real time      8.4644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066948E-04  (-0.3469318E-05)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9785785 magnetization      -0.5250978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08512865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90560749
  PAW double counting   =     84623.34138061   -92058.81324290
  entropy T*S    EENTRO =        -0.02226620
  eigenvalues    EBANDS =    -21680.94166805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53040389 eV

  energy without entropy =    -1001.50813769  energy(sigma->0) =    -1001.51927079


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4622
    SETDIJ:  cpu time      1.8903: real time      1.8947
    TRIAL :  cpu time      2.4970: real time      2.5032
    CORREC:  cpu time      3.4988: real time      3.5073
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.5485: real time      8.5694

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3535562E-05  (-0.1557698E-05)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9786562 magnetization      -0.5250808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08183938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90521845
  PAW double counting   =     84623.37970587   -92058.84974134
  entropy T*S    EENTRO =        -0.02226645
  eigenvalues    EBANDS =    -21680.94639953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53040742 eV

  energy without entropy =    -1001.50814097  energy(sigma->0) =    -1001.51927419


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5077: real time      0.5089
    SETDIJ:  cpu time      1.8598: real time      1.8642
    TRIAL :  cpu time      2.5052: real time      2.5114
    CORREC:  cpu time      3.4731: real time      3.4819
    CHARGE:  cpu time      0.1997: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      8.5466: real time      8.5679

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1482738E-05  (-0.1244315E-05)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9786852 magnetization      -0.5250821

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08780681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90529656
  PAW double counting   =     84623.41408811   -92058.88621162
  entropy T*S    EENTRO =        -0.02226534
  eigenvalues    EBANDS =    -21680.93842340
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53040890 eV

  energy without entropy =    -1001.50814357  energy(sigma->0) =    -1001.51927624


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




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


    POTLOK:  cpu time      0.4550: real time      0.4561
    SETDIJ:  cpu time      1.8820: real time      1.8865
    TRIAL :  cpu time      2.5118: real time      2.5188
    CORREC:  cpu time      3.4842: real time      3.4940
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.5338: real time      8.5567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1139633E-05  (-0.1016567E-05)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9787454 magnetization      -0.5250728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08192208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90510742
  PAW double counting   =     84623.42871555   -92058.89926124
  entropy T*S    EENTRO =        -0.02226626
  eigenvalues    EBANDS =    -21680.94569907
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041004 eV

  energy without entropy =    -1001.50814379  energy(sigma->0) =    -1001.51927692


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




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


    POTLOK:  cpu time      0.4575: real time      0.4586
    SETDIJ:  cpu time      1.8917: real time      1.8968
    TRIAL :  cpu time      2.4920: real time      2.4992
    CORREC:  cpu time      3.4378: real time      3.4470
    CHARGE:  cpu time      0.2249: real time      0.2254
    --------------------------------------------
      LOOP:  cpu time      8.5051: real time      8.5283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8524657E-06  (-0.1036708E-05)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9787648 magnetization      -0.5250794

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08920435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90525215
  PAW double counting   =     84623.45724259   -92058.92971423
  entropy T*S    EENTRO =        -0.02226522
  eigenvalues    EBANDS =    -21680.93663551
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041090 eV

  energy without entropy =    -1001.50814568  energy(sigma->0) =    -1001.51927829


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




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


    POTLOK:  cpu time      0.5132: real time      0.5146
    SETDIJ:  cpu time      1.8474: real time      1.8522
    TRIAL :  cpu time      2.4867: real time      2.4936
    CORREC:  cpu time      3.5156: real time      3.5254
    CHARGE:  cpu time      0.2015: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time      8.5653: real time      8.5892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1003835E-05  (-0.8791837E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9788236 magnetization      -0.5250725

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08293409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90507671
  PAW double counting   =     84623.46804523   -92058.93879714
  entropy T*S    EENTRO =        -0.02226635
  eigenvalues    EBANDS =    -21680.94445211
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041190 eV

  energy without entropy =    -1001.50814555  energy(sigma->0) =    -1001.51927873


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.8462: real time      1.8511
    TRIAL :  cpu time      2.4692: real time      2.4763
    CORREC:  cpu time      3.4340: real time      3.4431
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.4108: real time      8.4342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7833296E-06  (-0.9581349E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9788308 magnetization      -0.5250835

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09147912
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90526917
  PAW double counting   =     84623.49587570   -92058.96897906
  entropy T*S    EENTRO =        -0.02226498
  eigenvalues    EBANDS =    -21680.93374774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041268 eV

  energy without entropy =    -1001.50814770  energy(sigma->0) =    -1001.51928019


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4805
    SETDIJ:  cpu time      1.8450: real time      1.8499
    TRIAL :  cpu time      2.4640: real time      2.4708
    CORREC:  cpu time      3.4502: real time      3.4598
    CHARGE:  cpu time      0.2000: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.4392: real time      8.4627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1007415E-05  (-0.7777752E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9789006 magnetization      -0.5250744

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08246992
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90503423
  PAW double counting   =     84623.50177311   -92058.97240819
  entropy T*S    EENTRO =        -0.02226671
  eigenvalues    EBANDS =    -21680.94499264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041369 eV

  energy without entropy =    -1001.50814698  energy(sigma->0) =    -1001.51928034


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.9094: real time      1.9144
    TRIAL :  cpu time      2.4968: real time      2.5039
    CORREC:  cpu time      3.5537: real time      3.5633
    CHARGE:  cpu time      0.1998: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.6175: real time      8.6416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7123163E-06  (-0.9612822E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9788812 magnetization      -0.5250939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09539783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90534672
  PAW double counting   =     84623.53350279   -92059.00790374
  entropy T*S    EENTRO =        -0.02226420
  eigenvalues    EBANDS =    -21680.92861034
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041440 eV

  energy without entropy =    -1001.50815021  energy(sigma->0) =    -1001.51928230


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5409: real time      0.5422
    SETDIJ:  cpu time      1.9157: real time      1.9207
    TRIAL :  cpu time      2.4925: real time      2.4997
    CORREC:  cpu time      3.4540: real time      3.4632
    CHARGE:  cpu time      0.2003: real time      0.2008
    --------------------------------------------
      LOOP:  cpu time      8.6047: real time      8.6283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1107939E-05  (-0.6373737E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9789750 magnetization      -0.5250754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07775554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90489689
  PAW double counting   =     84623.52823241   -92058.99785967
  entropy T*S    EENTRO =        -0.02226727
  eigenvalues    EBANDS =    -21680.95058011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041551 eV

  energy without entropy =    -1001.50814824  energy(sigma->0) =    -1001.51928188


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4578
    SETDIJ:  cpu time      1.8265: real time      1.8311
    TRIAL :  cpu time      2.4773: real time      2.4844
    CORREC:  cpu time      3.4269: real time      3.4362
    CHARGE:  cpu time      0.1995: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      8.3874: real time      8.4110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5146285E-06  (-0.9581273E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9789248 magnetization      -0.5251078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09979695
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90543477
  PAW double counting   =     84623.56907840   -92059.04516701
  entropy T*S    EENTRO =        -0.02226304
  eigenvalues    EBANDS =    -21680.92261268
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041603 eV

  energy without entropy =    -1001.50815298  energy(sigma->0) =    -1001.51928450


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4563
    SETDIJ:  cpu time      1.8457: real time      1.8506
    TRIAL :  cpu time      2.4520: real time      2.4588
    CORREC:  cpu time      3.4489: real time      3.4586
    CHARGE:  cpu time      0.2245: real time      0.2250
    --------------------------------------------
      LOOP:  cpu time      8.4275: real time      8.4506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120265E-05  (-0.5074099E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9790238 magnetization      -0.5250817

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07049960
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90470168
  PAW double counting   =     84623.54813682   -92059.01677882
  entropy T*S    EENTRO =        -0.02226693
  eigenvalues    EBANDS =    -21680.95862889
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041715 eV

  energy without entropy =    -1001.50815022  energy(sigma->0) =    -1001.51928368


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4992: real time      0.5007
    SETDIJ:  cpu time      1.8361: real time      1.8407
    TRIAL :  cpu time      2.4848: real time      2.4918
    CORREC:  cpu time      3.5265: real time      3.5380
    CHARGE:  cpu time      0.2010: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time      8.5486: real time      8.5739

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2943707E-06  (-0.7694884E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9790087 magnetization      -0.5251042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09693261
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90533324
  PAW double counting   =     84623.59183169   -92059.06789916
  entropy T*S    EENTRO =        -0.02226423
  eigenvalues    EBANDS =    -21680.92539839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041744 eV

  energy without entropy =    -1001.50815321  energy(sigma->0) =    -1001.51928532


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.5068: real time      0.5080
    SETDIJ:  cpu time      1.8418: real time      1.8461
    TRIAL :  cpu time      2.4741: real time      2.4803
    CORREC:  cpu time      3.4269: real time      3.4352
    CHARGE:  cpu time      0.2009: real time      0.2014
    --------------------------------------------
      LOOP:  cpu time      8.4519: real time      8.4725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8868810E-06  (-0.4357592E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9790808 magnetization      -0.5250872

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07906348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90489063
  PAW double counting   =     84623.58391792   -92059.05607645
  entropy T*S    EENTRO =        -0.02226677
  eigenvalues    EBANDS =    -21680.94673743
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041833 eV

  energy without entropy =    -1001.50815155  energy(sigma->0) =    -1001.51928494


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4653: real time      0.4668
    SETDIJ:  cpu time      1.8613: real time      1.8657
    TRIAL :  cpu time      2.4729: real time      2.4790
    CORREC:  cpu time      3.4190: real time      3.4278
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.4194: real time      8.4410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2693996E-06  (-0.6131690E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9790757 magnetization      -0.5251035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09600643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90528711
  PAW double counting   =     84623.61565109   -92059.09271309
  entropy T*S    EENTRO =        -0.02226486
  eigenvalues    EBANDS =    -21680.92528522
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041860 eV

  energy without entropy =    -1001.50815373  energy(sigma->0) =    -1001.51928617


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4583
    SETDIJ:  cpu time      1.8444: real time      1.8488
    TRIAL :  cpu time      2.5046: real time      2.5108
    CORREC:  cpu time      3.5505: real time      3.5592
    CHARGE:  cpu time      0.2007: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      8.5585: real time      8.5794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6494520E-06  (-0.4099763E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9791363 magnetization      -0.5250921

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08310864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90495734
  PAW double counting   =     84623.61218562   -92059.08656961
  entropy T*S    EENTRO =        -0.02226664
  eigenvalues    EBANDS =    -21680.94053381
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041925 eV

  energy without entropy =    -1001.50815261  energy(sigma->0) =    -1001.51928593


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5041: real time      0.5053
    SETDIJ:  cpu time      1.8513: real time      1.8557
    TRIAL :  cpu time      2.5607: real time      2.5670
    CORREC:  cpu time      3.5006: real time      3.5092
    CHARGE:  cpu time      0.1992: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.6170: real time      8.6381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2713350E-06  (-0.5509260E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9791394 magnetization      -0.5251047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09521481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90524245
  PAW double counting   =     84623.63752543   -92059.11570943
  entropy T*S    EENTRO =        -0.02226521
  eigenvalues    EBANDS =    -21680.92491123
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53041952 eV

  energy without entropy =    -1001.50815431  energy(sigma->0) =    -1001.51928691


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8435: real time      1.8478
    TRIAL :  cpu time      2.4907: real time      2.4969
    CORREC:  cpu time      3.4180: real time      3.4264
    CHARGE:  cpu time      0.2004: real time      0.2008
    --------------------------------------------
      LOOP:  cpu time      8.4105: real time      8.4311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5658512E-06  (-0.4247506E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9792004 magnetization      -0.5250957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08526540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90497621
  PAW double counting   =     84623.63736235   -92059.11360029
  entropy T*S    EENTRO =        -0.02226668
  eigenvalues    EBANDS =    -21680.93654245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042008 eV

  energy without entropy =    -1001.50815340  energy(sigma->0) =    -1001.51928674


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.8504: real time      1.8547
    TRIAL :  cpu time      2.4729: real time      2.4790
    CORREC:  cpu time      3.4135: real time      3.4218
    CHARGE:  cpu time      0.1994: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.3948: real time      8.4155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3287569E-06  (-0.5730462E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9792035 magnetization      -0.5251094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09579862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90523002
  PAW double counting   =     84623.66110068   -92059.14097762
  entropy T*S    EENTRO =        -0.02226512
  eigenvalues    EBANDS =    -21680.92262290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042041 eV

  energy without entropy =    -1001.50815529  energy(sigma->0) =    -1001.51928785


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4773: real time      0.4785
    SETDIJ:  cpu time      1.8897: real time      1.8942
    TRIAL :  cpu time      2.5155: real time      2.5217
    CORREC:  cpu time      3.5310: real time      3.5397
    CHARGE:  cpu time      0.2079: real time      0.2084
    --------------------------------------------
      LOOP:  cpu time      8.6224: real time      8.6437

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6286136E-06  (-0.4134557E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9792754 magnetization      -0.5250980

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08448162
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90491655
  PAW double counting   =     84623.66032715   -92059.13792142
  entropy T*S    EENTRO =        -0.02226692
  eigenvalues    EBANDS =    -21680.93591129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042104 eV

  energy without entropy =    -1001.50815412  energy(sigma->0) =    -1001.51928758


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5385: real time      0.5398
    SETDIJ:  cpu time      1.8518: real time      1.8562
    TRIAL :  cpu time      2.4686: real time      2.4747
    CORREC:  cpu time      3.4233: real time      3.4316
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.4858: real time      8.5068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3307650E-06  (-0.6107121E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9792687 magnetization      -0.5251173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09756185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90523815
  PAW double counting   =     84623.68716303   -92059.16931811
  entropy T*S    EENTRO =        -0.02226464
  eigenvalues    EBANDS =    -21680.91859038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042137 eV

  energy without entropy =    -1001.50815673  energy(sigma->0) =    -1001.51928905


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4624: real time      0.4635
    SETDIJ:  cpu time      1.8688: real time      1.8732
    TRIAL :  cpu time      2.4579: real time      2.4640
    CORREC:  cpu time      3.4138: real time      3.4222
    CHARGE:  cpu time      0.2000: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.4038: real time      8.4247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7187919E-06  (-0.3683304E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9793519 magnetization      -0.5250999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08083722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90477555
  PAW double counting   =     84623.68088073   -92059.15949827
  entropy T*S    EENTRO =        -0.02226713
  eigenvalues    EBANDS =    -21680.93839295
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042209 eV

  energy without entropy =    -1001.50815496  energy(sigma->0) =    -1001.51928852


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4589
    SETDIJ:  cpu time      1.8477: real time      1.8520
    TRIAL :  cpu time      2.4857: real time      2.4918
    CORREC:  cpu time      3.4536: real time      3.4621
    CHARGE:  cpu time      0.2003: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time      8.4461: real time      8.4669

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2648885E-06  (-0.6619594E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9793415 magnetization      -0.5251260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09835999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90520241
  PAW double counting   =     84623.71228395   -92059.19665673
  entropy T*S    EENTRO =        -0.02226408
  eigenvalues    EBANDS =    -21680.91553958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042236 eV

  energy without entropy =    -1001.50815827  energy(sigma->0) =    -1001.51929031


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5272: real time      0.5284
    SETDIJ:  cpu time      1.8308: real time      1.8351
    TRIAL :  cpu time      2.4939: real time      2.5001
    CORREC:  cpu time      3.4464: real time      3.4548
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.4992: real time      8.5204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8184579E-06  (-0.3390209E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9794244 magnetization      -0.5251047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07649781
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90460755
  PAW double counting   =     84623.70115987   -92059.18121062
  entropy T*S    EENTRO =        -0.02226694
  eigenvalues    EBANDS =    -21680.94113279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042317 eV

  energy without entropy =    -1001.50815623  energy(sigma->0) =    -1001.51928970


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8544: real time      1.8587
    TRIAL :  cpu time      2.4533: real time      2.4594
    CORREC:  cpu time      3.4381: real time      3.4465
    CHARGE:  cpu time      0.2002: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time      8.4050: real time      8.4256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2116867E-06  (-0.5975549E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9794394 magnetization      -0.5251231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09569630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90506259
  PAW double counting   =     84623.73343493   -92059.21943313
  entropy T*S    EENTRO =        -0.02226491
  eigenvalues    EBANDS =    -21680.91643925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042339 eV

  energy without entropy =    -1001.50815848  energy(sigma->0) =    -1001.51929093


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8429: real time      1.8473
    TRIAL :  cpu time      2.4574: real time      2.4635
    CORREC:  cpu time      3.4200: real time      3.4284
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.3774: real time      8.3979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7285562E-06  (-0.3448477E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9795048 magnetization      -0.5251088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08111988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90465465
  PAW double counting   =     84623.73087514   -92059.21484286
  entropy T*S    EENTRO =        -0.02226686
  eigenvalues    EBANDS =    -21680.93264096
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042411 eV

  energy without entropy =    -1001.50815725  energy(sigma->0) =    -1001.51929068


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4578
    SETDIJ:  cpu time      1.8441: real time      1.8485
    TRIAL :  cpu time      2.5030: real time      2.5092
    CORREC:  cpu time      3.4637: real time      3.4721
    CHARGE:  cpu time      0.2006: real time      0.2011
    --------------------------------------------
      LOOP:  cpu time      8.4689: real time      8.4899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2449378E-06  (-0.5815772E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9795954 magnetization      -0.5251023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09393031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90494623
  PAW double counting   =     84623.75487137   -92059.24312569
  entropy T*S    EENTRO =        -0.02226802
  eigenvalues    EBANDS =    -21680.91583380
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042436 eV

  energy without entropy =    -1001.50815634  energy(sigma->0) =    -1001.51929035


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4967: real time      0.4979
    SETDIJ:  cpu time      1.8482: real time      1.8526
    TRIAL :  cpu time      2.4569: real time      2.4631
    CORREC:  cpu time      3.4386: real time      3.4470
    CHARGE:  cpu time      0.1994: real time      0.1999
    --------------------------------------------
      LOOP:  cpu time      8.4407: real time      8.4619

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5734182E-06  (-0.5832383E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9795616 magnetization      -0.5251328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.10034577
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90503666
  PAW double counting   =     84623.78264018   -92059.27483623
  entropy T*S    EENTRO =        -0.02226437
  eigenvalues    EBANDS =    -21680.90556646
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042493 eV

  energy without entropy =    -1001.50816056  energy(sigma->0) =    -1001.51929274


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4577
    SETDIJ:  cpu time      1.8667: real time      1.8711
    TRIAL :  cpu time      2.4522: real time      2.4583
    CORREC:  cpu time      3.4324: real time      3.4408
    CHARGE:  cpu time      0.2000: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.4089: real time      8.4298

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5878683E-06  (-0.7193700E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9796709 magnetization      -0.5251281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07457840
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90435846
  PAW double counting   =     84623.76036942   -92059.24712254
  entropy T*S    EENTRO =        -0.02226532
  eigenvalues    EBANDS =    -21680.93610279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042552 eV

  energy without entropy =    -1001.50816020  energy(sigma->0) =    -1001.51929286


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4573
    SETDIJ:  cpu time      1.8422: real time      1.8466
    TRIAL :  cpu time      2.4830: real time      2.4891
    CORREC:  cpu time      3.4277: real time      3.4360
    CHARGE:  cpu time      0.1993: real time      0.1997
    --------------------------------------------
      LOOP:  cpu time      8.4093: real time      8.4301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7599883E-06  (-0.3738311E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9797384 magnetization      -0.5251142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07881238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90437007
  PAW double counting   =     84623.79045518   -92059.28157317
  entropy T*S    EENTRO =        -0.02226719
  eigenvalues    EBANDS =    -21680.92751537
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042628 eV

  energy without entropy =    -1001.50815909  energy(sigma->0) =    -1001.51929268


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4607: real time      0.4618
    SETDIJ:  cpu time      1.9003: real time      1.9048
    TRIAL :  cpu time      2.4831: real time      2.4892
    CORREC:  cpu time      3.5111: real time      3.5197
    CHARGE:  cpu time      0.1997: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      8.5563: real time      8.5772

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3001041E-06  (-0.4479351E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9798088 magnetization      -0.5251148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09067581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90462974
  PAW double counting   =     84623.81350156   -92059.30889392
  entropy T*S    EENTRO =        -0.02226739
  eigenvalues    EBANDS =    -21680.91163567
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042658 eV

  energy without entropy =    -1001.50815919  energy(sigma->0) =    -1001.51929288


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4571
    SETDIJ:  cpu time      1.8741: real time      1.8785
    TRIAL :  cpu time      2.4570: real time      2.4631
    CORREC:  cpu time      3.4314: real time      3.4398
    CHARGE:  cpu time      0.2001: real time      0.2006
    --------------------------------------------
      LOOP:  cpu time      8.4199: real time      8.4405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4496833E-06  (-0.5634342E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9798190 magnetization      -0.5251345

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.09028768
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90455339
  PAW double counting   =     84623.82928044   -92059.32707642
  entropy T*S    EENTRO =        -0.02226513
  eigenvalues    EBANDS =    -21680.90954408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042703 eV

  energy without entropy =    -1001.50816190  energy(sigma->0) =    -1001.51929447


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4583
    SETDIJ:  cpu time      1.8854: real time      1.8899
    TRIAL :  cpu time      2.4626: real time      2.4687
    CORREC:  cpu time      3.4186: real time      3.4272
    CHARGE:  cpu time      0.2005: real time      0.2010
    --------------------------------------------
      LOOP:  cpu time      8.4253: real time      8.4465

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6148330E-06  (-0.5282589E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9799370 magnetization      -0.5251225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07318490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90406962
  PAW double counting   =     84623.82051101   -92059.31588812
  entropy T*S    EENTRO =        -0.02226686
  eigenvalues    EBANDS =    -21680.92858484
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042764 eV

  energy without entropy =    -1001.50816079  energy(sigma->0) =    -1001.51929422


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8792: real time      1.8836
    TRIAL :  cpu time      2.4947: real time      2.5008
    CORREC:  cpu time      3.4564: real time      3.4649
    CHARGE:  cpu time      0.1996: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      8.4891: real time      8.5098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5214242E-06  (-0.4690628E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9799856 magnetization      -0.5251264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.08213814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90419607
  PAW double counting   =     84623.85205520   -92059.35299751
  entropy T*S    EENTRO =        -0.02226655
  eigenvalues    EBANDS =    -21680.91419165
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042817 eV

  energy without entropy =    -1001.50816162  energy(sigma->0) =    -1001.51929489


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.5002: real time      0.5013
    SETDIJ:  cpu time      1.8523: real time      1.8567
    TRIAL :  cpu time      2.4645: real time      2.4706
    CORREC:  cpu time      3.4302: real time      3.4386
    CHARGE:  cpu time      0.2000: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.4485: real time      8.4692

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5119655E-06  (-0.5068770E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9800822 magnetization      -0.5251259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07847307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90405049
  PAW double counting   =     84623.85901383   -92059.36113080
  entropy T*S    EENTRO =        -0.02226685
  eigenvalues    EBANDS =    -21680.91653729
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042868 eV

  energy without entropy =    -1001.50816183  energy(sigma->0) =    -1001.51929525


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4592
    SETDIJ:  cpu time      1.8532: real time      1.8576
    TRIAL :  cpu time      2.4678: real time      2.4739
    CORREC:  cpu time      3.4565: real time      3.4649
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.4365: real time      8.4574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5358015E-06  (-0.3803757E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9801223 magnetization      -0.5251279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07812029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90395448
  PAW double counting   =     84623.87769069   -92059.38327363
  entropy T*S    EENTRO =        -0.02226671
  eigenvalues    EBANDS =    -21680.91332832
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042921 eV

  energy without entropy =    -1001.50816250  energy(sigma->0) =    -1001.51929586


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8583: real time      1.8627
    TRIAL :  cpu time      2.4851: real time      2.4913
    CORREC:  cpu time      3.4731: real time      3.4816
    CHARGE:  cpu time      0.2320: real time      0.2326
    --------------------------------------------
      LOOP:  cpu time      8.5073: real time      8.5281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3881287E-06  (-0.5049272E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9802145 magnetization      -0.5251281

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07510987
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90381883
  PAW double counting   =     84623.88369435   -92059.39010779
  entropy T*S    EENTRO =        -0.02226694
  eigenvalues    EBANDS =    -21680.91537312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53042960 eV

  energy without entropy =    -1001.50816266  energy(sigma->0) =    -1001.51929613


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4846: real time      0.4857
    SETDIJ:  cpu time      1.8859: real time      1.8904
    TRIAL :  cpu time      2.4817: real time      2.4878
    CORREC:  cpu time      3.5161: real time      3.5246
    CHARGE:  cpu time      0.1996: real time      0.2001
    --------------------------------------------
      LOOP:  cpu time      8.5694: real time      8.5902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5041220E-06  (-0.3092265E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9802623 magnetization      -0.5251299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07410854
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90370223
  PAW double counting   =     84623.90089577   -92059.41046880
  entropy T*S    EENTRO =        -0.02226687
  eigenvalues    EBANDS =    -21680.91309853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043011 eV

  energy without entropy =    -1001.50816324  energy(sigma->0) =    -1001.51929667


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8555: real time      1.8599
    TRIAL :  cpu time      2.4542: real time      2.4603
    CORREC:  cpu time      3.4183: real time      3.4266
    CHARGE:  cpu time      0.2013: real time      0.2017
    --------------------------------------------
      LOOP:  cpu time      8.3901: real time      8.4106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3320456E-06  (-0.2227605E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9803032 magnetization      -0.5251298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07230331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90361381
  PAW double counting   =     84623.90791469   -92059.41894377
  entropy T*S    EENTRO =        -0.02226698
  eigenvalues    EBANDS =    -21680.91335971
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043044 eV

  energy without entropy =    -1001.50816346  energy(sigma->0) =    -1001.51929695


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4621: real time      0.4632
    SETDIJ:  cpu time      1.8469: real time      1.8513
    TRIAL :  cpu time      2.4541: real time      2.4602
    CORREC:  cpu time      3.4261: real time      3.4345
    CHARGE:  cpu time      0.2002: real time      0.2007
    --------------------------------------------
      LOOP:  cpu time      8.3907: real time      8.4114

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2080633E-06  (-0.2167032E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9803350 magnetization      -0.5251310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07195053
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90356330
  PAW double counting   =     84623.91591045   -92059.42836984
  entropy T*S    EENTRO =        -0.02226689
  eigenvalues    EBANDS =    -21680.91223175
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043065 eV

  energy without entropy =    -1001.50816376  energy(sigma->0) =    -1001.51929720


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4622
    SETDIJ:  cpu time      1.8303: real time      1.8346
    TRIAL :  cpu time      2.4984: real time      2.5046
    CORREC:  cpu time      3.4562: real time      3.4647
    CHARGE:  cpu time      0.2017: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time      8.4485: real time      8.4695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1957524E-06  (-0.1987382E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9803739 magnetization      -0.5251304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06998378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90347666
  PAW double counting   =     84623.92049539   -92059.43369375
  entropy T*S    EENTRO =        -0.02226706
  eigenvalues    EBANDS =    -21680.91337318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043084 eV

  energy without entropy =    -1001.50816379  energy(sigma->0) =    -1001.51929731


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4796: real time      0.4807
    SETDIJ:  cpu time      1.8481: real time      1.8525
    TRIAL :  cpu time      2.4753: real time      2.4814
    CORREC:  cpu time      3.4178: real time      3.4261
    CHARGE:  cpu time      0.2002: real time      0.2006
    --------------------------------------------
      LOOP:  cpu time      8.4221: real time      8.4429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1696317E-06  (-0.1601615E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9803900 magnetization      -0.5251318

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07088771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90347683
  PAW double counting   =     84623.92885314   -92059.44372392
  entropy T*S    EENTRO =        -0.02226685
  eigenvalues    EBANDS =    -21680.91079701
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043101 eV

  energy without entropy =    -1001.50816416  energy(sigma->0) =    -1001.51929758


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8565: real time      1.8609
    TRIAL :  cpu time      2.4977: real time      2.5038
    CORREC:  cpu time      3.4395: real time      3.4479
    CHARGE:  cpu time      0.1995: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      8.4530: real time      8.4736

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1120206E-06  (-0.1558663E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9804337 magnetization      -0.5251304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06763594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90335251
  PAW double counting   =     84623.93091872   -92059.44559298
  entropy T*S    EENTRO =        -0.02226717
  eigenvalues    EBANDS =    -21680.91412129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043112 eV

  energy without entropy =    -1001.50816395  energy(sigma->0) =    -1001.51929754


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4596: real time      0.4607
    SETDIJ:  cpu time      1.8298: real time      1.8342
    TRIAL :  cpu time      2.4575: real time      2.4636
    CORREC:  cpu time      3.4569: real time      3.4654
    CHARGE:  cpu time      0.2209: real time      0.2214
    --------------------------------------------
      LOOP:  cpu time      8.4258: real time      8.4468

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158332E-06  (-0.1288865E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9804358 magnetization      -0.5251325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07070091
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90343022
  PAW double counting   =     84623.94071761   -92059.45779823
  entropy T*S    EENTRO =        -0.02226679
  eigenvalues    EBANDS =    -21680.90872748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043124 eV

  energy without entropy =    -1001.50816445  energy(sigma->0) =    -1001.51929784


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.5030: real time      0.5042
    SETDIJ:  cpu time      1.8556: real time      1.8600
    TRIAL :  cpu time      2.4942: real time      2.5004
    CORREC:  cpu time      3.5126: real time      3.5212
    CHARGE:  cpu time      0.1995: real time      0.2000
    --------------------------------------------
      LOOP:  cpu time      8.5659: real time      8.5872

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7105700E-07  (-0.1476192E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9804857 magnetization      -0.5251299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06546076
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90324614
  PAW double counting   =     84623.93976623   -92059.45565944
  entropy T*S    EENTRO =        -0.02226730
  eigenvalues    EBANDS =    -21680.91497141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043131 eV

  energy without entropy =    -1001.50816401  energy(sigma->0) =    -1001.51929766


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      2.4525: real time      2.4586
    CORREC:  cpu time      3.4336: real time      3.4420
    CHARGE:  cpu time      0.2008: real time      0.2013
    --------------------------------------------
      LOOP:  cpu time      8.4242: real time      8.4447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1143344E-06  (-0.1247407E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9804821 magnetization      -0.5251332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.07024871
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90337673
  PAW double counting   =     84623.95145441   -92059.47038020
  entropy T*S    EENTRO =        -0.02226672
  eigenvalues    EBANDS =    -21680.90728106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043142 eV

  energy without entropy =    -1001.50816470  energy(sigma->0) =    -1001.51929806


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4623: real time      0.4634
    SETDIJ:  cpu time      1.8507: real time      1.8551
    TRIAL :  cpu time      2.4563: real time      2.4624
    CORREC:  cpu time      3.4262: real time      3.4345
    CHARGE:  cpu time      0.2000: real time      0.2005
    --------------------------------------------
      LOOP:  cpu time      8.3968: real time      8.4173

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7833296E-07  (-0.1351718E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9805352 magnetization      -0.5251293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06327167
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90314331
  PAW double counting   =     84623.94843823   -92059.46563186
  entropy T*S    EENTRO =        -0.02226740
  eigenvalues    EBANDS =    -21680.91575750
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043150 eV

  energy without entropy =    -1001.50816410  energy(sigma->0) =    -1001.51929780


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4598
    SETDIJ:  cpu time      1.8865: real time      1.8910
    TRIAL :  cpu time      2.4814: real time      2.4875
    CORREC:  cpu time      3.4930: real time      3.5015
    CHARGE:  cpu time      0.2011: real time      0.2015
    --------------------------------------------
      LOOP:  cpu time      8.5221: real time      8.5429

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074222E-06  (-0.1236768E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9805312 magnetization      -0.5251337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06914809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90330106
  PAW double counting   =     84623.96131879   -92059.48185804
  entropy T*S    EENTRO =        -0.02226667
  eigenvalues    EBANDS =    -21680.90669264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043161 eV

  energy without entropy =    -1001.50816494  energy(sigma->0) =    -1001.51929828


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4811: real time      0.4823
    SETDIJ:  cpu time      1.9102: real time      1.9147
    TRIAL :  cpu time      2.5013: real time      2.5075
    CORREC:  cpu time      3.4677: real time      3.4762
    CHARGE:  cpu time      0.2000: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time      8.5614: real time      8.5826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9287032E-07  (-0.1193991E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9805826 magnetization      -0.5251290

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06113900
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90304259
  PAW double counting   =     84623.95715383   -92059.47583530
  entropy T*S    EENTRO =        -0.02226744
  eigenvalues    EBANDS =    -21680.91630186
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043170 eV

  energy without entropy =    -1001.50816427  energy(sigma->0) =    -1001.51929798


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.8449: real time      1.8493
    TRIAL :  cpu time      2.4709: real time      2.4770
    CORREC:  cpu time      3.4571: real time      3.4656
    CHARGE:  cpu time      0.2000: real time      0.2004
    --------------------------------------------
      LOOP:  cpu time      8.4374: real time      8.4583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9285577E-07  (-0.1345539E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9805836 magnetization      -0.5251347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06718616
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90319812
  PAW double counting   =     84623.96990798   -92059.49183066
  entropy T*S    EENTRO =        -0.02226660
  eigenvalues    EBANDS =    -21680.90716836
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043180 eV

  energy without entropy =    -1001.50816520  energy(sigma->0) =    -1001.51929850


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4576: real time      0.4587
    SETDIJ:  cpu time      1.8813: real time      1.8858
    TRIAL :  cpu time      2.4421: real time      2.4481
    CORREC:  cpu time      3.4539: real time      3.4623
    CHARGE:  cpu time      0.2018: real time      0.2022
    --------------------------------------------
      LOOP:  cpu time      8.4378: real time      8.4584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1287262E-06  (-0.1106734E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9806361 magnetization      -0.5251289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.05860202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90292514
  PAW double counting   =     84623.96568464   -92059.48595676
  entropy T*S    EENTRO =        -0.02226751
  eigenvalues    EBANDS =    -21680.91713103
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043193 eV

  energy without entropy =    -1001.50816441  energy(sigma->0) =    -1001.51929817


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.5162: real time      0.5174
    SETDIJ:  cpu time      1.8324: real time      1.8367
    TRIAL :  cpu time      2.4706: real time      2.4767
    CORREC:  cpu time      3.5893: real time      3.5980
    CHARGE:  cpu time      0.1992: real time      0.1996
    --------------------------------------------
      LOOP:  cpu time      8.6086: real time      8.6299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8867937E-07  (-0.1664004E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9806403 magnetization      -0.5251380

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06523878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90308931
  PAW double counting   =     84623.97901635   -92059.50263238
  entropy T*S    EENTRO =        -0.02226632
  eigenvalues    EBANDS =    -21680.90731372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043201 eV

  energy without entropy =    -1001.50816570  energy(sigma->0) =    -1001.51929885


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8733: real time      1.8777
    TRIAL :  cpu time      2.4397: real time      2.4457
    CORREC:  cpu time      3.4222: real time      3.4305
    CHARGE:  cpu time      0.1993: real time      0.1998
    --------------------------------------------
      LOOP:  cpu time      8.4103: real time      8.4311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1940498E-06  (-0.1012584E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9806931 magnetization      -0.5251299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.05380888
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90273095
  PAW double counting   =     84623.97296133   -92059.49466223
  entropy T*S    EENTRO =        -0.02226752
  eigenvalues    EBANDS =    -21680.92030177
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043221 eV

  energy without entropy =    -1001.50816469  energy(sigma->0) =    -1001.51929845


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4616: real time      0.4627
    SETDIJ:  cpu time      1.9047: real time      1.9092
    TRIAL :  cpu time      2.4368: real time      2.4429
    CORREC:  cpu time      3.4171: real time      3.4254
    CHARGE:  cpu time      0.1997: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      8.4211: real time      8.4418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7401104E-07  (-0.2580296E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9807136 magnetization      -0.5251454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.06228052
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90294042
  PAW double counting   =     84623.98767008   -92059.51298786
  entropy T*S    EENTRO =        -0.02226571
  eigenvalues    EBANDS =    -21680.90842159
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043228 eV

  energy without entropy =    -1001.50816657  energy(sigma->0) =    -1001.51929943


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8346: real time      1.8390
    TRIAL :  cpu time      2.4808: real time      2.4869
    CORREC:  cpu time      3.5156: real time      3.5241
    CHARGE:  cpu time      0.1999: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.4911: real time      8.5120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3230525E-06  (-0.5684795E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9809008 magnetization      -0.5251357

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.04562145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90241716
  PAW double counting   =     84623.98029618   -92059.50366577
  entropy T*S    EENTRO =        -0.02226750
  eigenvalues    EBANDS =    -21680.92650773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043260 eV

  energy without entropy =    -1001.50816511  energy(sigma->0) =    -1001.51929886


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.5323: real time      0.5336
    SETDIJ:  cpu time      1.8778: real time      1.8822
    TRIAL :  cpu time      2.5200: real time      2.5262
    CORREC:  cpu time      3.4558: real time      3.4643
    CHARGE:  cpu time      0.1998: real time      0.2003
    --------------------------------------------
      LOOP:  cpu time      8.5869: real time      8.6081

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6840128E-06  (-0.8953405E-07)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9809181 magnetization      -0.5251397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.05133568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90238606
  PAW double counting   =     84624.01787197   -92059.54969981
  entropy T*S    EENTRO =        -0.02226715
  eigenvalues    EBANDS =    -21680.91230305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043329 eV

  energy without entropy =    -1001.50816614  energy(sigma->0) =    -1001.51929972


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4609: real time      0.4620
    SETDIJ:  cpu time      1.8737: real time      1.8782
    TRIAL :  cpu time      2.4507: real time      2.4568
    CORREC:  cpu time      3.4618: real time      3.4703
    CHARGE:  cpu time      0.1997: real time      0.2002
    --------------------------------------------
      LOOP:  cpu time      8.4481: real time      8.4689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8735515E-07  (-0.1751741E-06)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9809817 magnetization      -0.5251442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.04800748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90227333
  PAW double counting   =     84624.01811564   -92059.55025815
  entropy T*S    EENTRO =        -0.02226693
  eigenvalues    EBANDS =    -21680.91520428
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043338 eV

  energy without entropy =    -1001.50816645  energy(sigma->0) =    -1001.51929991


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8852: real time      1.8896
    TRIAL :  cpu time      2.4424: real time      2.4484
    CORREC:  cpu time      3.4104: real time      3.4187
    CHARGE:  cpu time      0.2007: real time      0.2012
    --------------------------------------------
      LOOP:  cpu time      8.3983: real time      8.4187

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1911249E-06  (-0.5159865E-07)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9809973 magnetization      -0.5251418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.04384986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90208538
  PAW double counting   =     84624.02575266   -92059.56013704
  entropy T*S    EENTRO =        -0.02226723
  eigenvalues    EBANDS =    -21680.91693249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043357 eV

  energy without entropy =    -1001.50816633  energy(sigma->0) =    -1001.51929995


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.5399: real time      0.5412
    SETDIJ:  cpu time      1.8939: real time      1.8984
    TRIAL :  cpu time      2.4721: real time      2.4782
    CORREC:  cpu time      3.5131: real time      3.5217
    EDDIAG:  cpu time      0.6510: real time      0.6525
    CHARGE:  cpu time      0.2005: real time      0.2010
    --------------------------------------------
      LOOP:  cpu time      9.2715: real time      9.2943

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708395E-07  (-0.3131285E-07)
 number of electron     771.0000157 magnetization      -1.0000003
 augmentation part      163.9810080 magnetization      -0.5251416

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1010.94230915
  Ewald energy   TEWEN  =     -5344.13423604
  -Hartree energ DENC   =    -64336.04512717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90209631
  PAW double counting   =     84624.02987878   -92059.56506117
  entropy T*S    EENTRO =        -0.02226726
  eigenvalues    EBANDS =    -21680.91486781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.53043358 eV

  energy without entropy =    -1001.50816632  energy(sigma->0) =    -1001.51929995


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


  average scaling for gradient   0.5863


 average (electrostatic) potential at core
  the test charge radii are     0.8846  0.8164  0.8588  1.0220  0.6768
  (the norm of the test charge is              1.0000)
       1 -90.2521       2 -54.6476       3 -51.8629       4 -53.6797       5 -54.9584
       6 -50.8833       7 -50.6842       8 -52.1237       9 -50.6402      10-103.9137
      11-105.0608      12-104.0662      13-104.8507      14-105.4362      15-104.0150
      16-105.1639      17-106.0152      18-105.8939      19-105.5586      20-105.3386
      21-105.5876      22-104.3895      23-105.5321      24 -85.2486      25 -85.5229
      26 -86.0970      27 -85.2773      28 -85.2939      29 -84.6689      30 -85.2575
      31 -83.8361      32 -86.6891      33 -86.0208      34 -84.3022      35 -85.2740
      36 -85.5780      37 -86.3269      38-126.0692      39-123.0523      40-125.4538
      41-126.4946      42-126.8062      43-125.5962      44-125.3826      45-125.0216
      46-122.9704      47-123.5196      48-127.0566      49-125.2890      50-125.0120
      51-126.0103      52-125.3279      53-124.7415      54-124.2970      55-123.1387
      56-123.4058      57-122.7609      58-125.3291      59-126.4579      60-126.8430
      61-125.5359      62-124.8370      63-125.3192      64-124.2912      65-125.3215
      66-124.8203      67-125.1129      68-125.5257      69-122.6479      70-125.9340
      71-127.4057      72-122.8697      73-126.3165      74-123.6600      75-123.3473
      76-124.9401      77-127.2239      78-127.0897      79-126.7111      80-122.9515
      81-127.0499      82-124.2050      83-122.6481      84-126.0056      85-123.6906
      86-125.4370      87-125.3522      88-125.2965      89-125.5908      90-124.0514
      91-125.5592      92-123.6922      93-123.1785      94-126.6207      95-124.9607
      96-125.4450      97-125.3159      98-124.1047      99-124.9483     100-125.9326
     101-125.0678     102-126.3734     103-126.7323     104-127.1046     105-122.9499
     106-123.9744     107-126.3834     108-124.5563     109-123.2867
 
 
 
 E-fermi :  -1.2055     XC(G=0):  -6.7480     alpha+bet : -6.2109

 Fermi energy:        -1.2054525697

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9103      1.00000
      2    -140.5964      1.00000
      3    -139.6358      1.00000
      4    -138.0591      1.00000
      5    -137.7885      1.00000
      6    -136.8144      1.00000
      7    -136.6107      1.00000
      8    -136.5710      1.00000
      9    -117.1856      1.00000
     10    -106.8399      1.00000
     11    -106.7172      1.00000
     12    -106.4106      1.00000
     13    -106.3836      1.00000
     14    -106.3579      1.00000
     15    -106.2617      1.00000
     16    -106.1616      1.00000
     17    -105.9868      1.00000
     18    -105.8808      1.00000
     19    -105.6750      1.00000
     20    -105.2119      1.00000
     21    -104.8918      1.00000
     22    -104.8381      1.00000
     23    -104.7373      1.00000
     24     -95.1506      1.00000
     25     -95.1317      1.00000
     26     -95.1105      1.00000
     27     -94.8394      1.00000
     28     -94.8104      1.00000
     29     -94.7989      1.00000
     30     -93.8880      1.00000
     31     -93.8763      1.00000
     32     -93.7608      1.00000
     33     -92.3474      1.00000
     34     -92.2432      1.00000
     35     -92.2233      1.00000
     36     -92.0873      1.00000
     37     -91.9662      1.00000
     38     -91.9508      1.00000
     39     -91.0366      1.00000
     40     -91.0343      1.00000
     41     -91.0174      1.00000
     42     -90.8514      1.00000
     43     -90.8258      1.00000
     44     -90.7987      1.00000
     45     -90.7973      1.00000
     46     -90.7813      1.00000
     47     -90.7768      1.00000
     48     -73.1001      1.00000
     49     -73.0763      1.00000
     50     -73.0642      1.00000
     51     -66.6066      1.00000
     52     -66.5587      1.00000
     53     -66.5406      1.00000
     54     -66.4767      1.00000
     55     -66.4546      1.00000
     56     -66.4068      1.00000
     57     -66.1872      1.00000
     58     -66.1510      1.00000
     59     -66.1508      1.00000
     60     -66.1183      1.00000
     61     -66.1082      1.00000
     62     -66.1035      1.00000
     63     -66.0774      1.00000
     64     -66.0639      1.00000
     65     -66.0427      1.00000
     66     -66.0109      1.00000
     67     -66.0053      1.00000
     68     -65.9536      1.00000
     69     -65.9416      1.00000
     70     -65.8887      1.00000
     71     -65.8374      1.00000
     72     -65.7595      1.00000
     73     -65.7122      1.00000
     74     -65.6734      1.00000
     75     -65.6517      1.00000
     76     -65.6242      1.00000
     77     -65.5521      1.00000
     78     -65.4281      1.00000
     79     -65.4061      1.00000
     80     -65.3745      1.00000
     81     -64.9848      1.00000
     82     -64.9525      1.00000
     83     -64.8833      1.00000
     84     -64.6656      1.00000
     85     -64.6234      1.00000
     86     -64.6066      1.00000
     87     -64.5685      1.00000
     88     -64.5666      1.00000
     89     -64.5239      1.00000
     90     -64.5041      1.00000
     91     -64.4680      1.00000
     92     -64.4237      1.00000
     93     -26.0608      1.00000
     94     -25.9254      1.00000
     95     -25.5387      1.00000
     96     -25.3268      1.00000
     97     -25.0010      1.00000
     98     -24.9448      1.00000
     99     -24.8516      1.00000
    100     -24.6681      1.00000
    101     -24.6412      1.00000
    102     -24.5285      1.00000
    103     -24.2297      1.00000
    104     -24.1254      1.00000
    105     -24.0350      1.00000
    106     -23.8204      1.00000
    107     -23.5905      1.00000
    108     -23.4389      1.00000
    109     -23.3720      1.00000
    110     -23.2895      1.00000
    111     -23.1552      1.00000
    112     -23.1246      1.00000
    113     -23.0830      1.00000
    114     -23.0227      1.00000
    115     -22.9942      1.00000
    116     -22.9720      1.00000
    117     -22.8927      1.00000
    118     -22.7775      1.00000
    119     -22.7563      1.00000
    120     -22.6949      1.00000
    121     -22.6641      1.00000
    122     -22.6427      1.00000
    123     -22.5670      1.00000
    124     -22.2175      1.00000
    125     -22.1871      1.00000
    126     -22.1582      1.00000
    127     -22.1415      1.00000
    128     -22.0845      1.00000
    129     -22.0445      1.00000
    130     -21.9767      1.00000
    131     -21.9551      1.00000
    132     -21.9127      1.00000
    133     -21.9037      1.00000
    134     -21.8669      1.00000
    135     -21.8072      1.00000
    136     -21.7787      1.00000
    137     -21.7622      1.00000
    138     -21.7268      1.00000
    139     -21.5443      1.00000
    140     -21.3141      1.00000
    141     -21.2934      1.00000
    142     -21.1529      1.00000
    143     -21.0362      1.00000
    144     -20.9419      1.00000
    145     -20.8641      1.00000
    146     -20.8062      1.00000
    147     -20.7147      1.00000
    148     -20.6842      1.00000
    149     -20.4623      1.00000
    150     -20.4052      1.00000
    151     -20.1858      1.00000
    152     -20.0545      1.00000
    153     -19.9012      1.00000
    154     -19.8540      1.00000
    155     -19.6288      1.00000
    156     -19.4115      1.00000
    157     -19.3280      1.00000
    158     -19.2263      1.00000
    159     -19.0879      1.00000
    160     -19.0479      1.00000
    161     -19.0054      1.00000
    162     -18.9560      1.00000
    163     -18.8547      1.00000
    164     -18.7506      1.00000
    165     -14.5305      1.00000
    166     -14.3313      1.00000
    167     -13.5861      1.00000
    168     -13.3279      1.00000
    169     -12.9194      1.00000
    170     -12.7565      1.00000
    171     -12.4655      1.00000
    172     -12.3999      1.00000
    173     -12.1953      1.00000
    174     -12.0550      1.00000
    175     -11.6280      1.00000
    176     -11.5460      1.00000
    177     -11.3795      1.00000
    178     -11.0750      1.00000
    179     -10.9370      1.00000
    180     -10.8162      1.00000
    181     -10.7885      1.00000
    182     -10.6086      1.00000
    183     -10.4957      1.00000
    184     -10.4678      1.00000
    185     -10.3478      1.00000
    186     -10.2211      1.00000
    187     -10.1406      1.00000
    188     -10.0830      1.00000
    189     -10.0356      1.00000
    190      -9.9796      1.00000
    191      -9.9068      1.00000
    192      -9.7460      1.00000
    193      -9.5698      1.00000
    194      -9.4676      1.00000
    195      -9.3876      1.00000
    196      -9.3622      1.00000
    197      -9.2874      1.00000
    198      -9.1976      1.00000
    199      -9.1395      1.00000
    200      -9.0641      1.00000
    201      -9.0143      1.00000
    202      -8.9703      1.00000
    203      -8.9000      1.00000
    204      -8.8348      1.00000
    205      -8.7748      1.00000
    206      -8.7426      1.00000
    207      -8.6295      1.00000
    208      -8.5681      1.00000
    209      -8.5359      1.00000
    210      -8.5137      1.00000
    211      -8.3862      1.00000
    212      -8.3741      1.00000
    213      -8.3420      1.00000
    214      -8.2531      1.00000
    215      -8.0486      1.00000
    216      -8.0004      1.00000
    217      -7.9752      1.00000
    218      -7.9308      1.00000
    219      -7.8607      1.00000
    220      -7.8436      1.00000
    221      -7.7765      1.00000
    222      -7.7313      1.00000
    223      -7.6448      1.00000
    224      -7.6373      1.00000
    225      -7.5776      1.00000
    226      -7.5575      1.00000
    227      -7.5172      1.00000
    228      -7.4410      1.00000
    229      -7.3790      1.00000
    230      -7.3465      1.00000
    231      -7.3204      1.00000
    232      -7.2994      1.00000
    233      -7.2093      1.00000
    234      -7.1637      1.00000
    235      -7.0901      1.00000
    236      -7.0102      1.00000
    237      -6.9404      1.00000
    238      -6.9123      1.00000
    239      -6.8593      1.00000
    240      -6.7244      1.00000
    241      -6.7054      1.00000
    242      -6.6576      1.00000
    243      -6.5201      1.00000
    244      -6.4872      1.00000
    245      -6.4657      1.00000
    246      -6.4461      1.00000
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    250      -6.2518      1.00000
    251      -6.1933      1.00000
    252      -6.1773      1.00000
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    255      -6.1069      1.00000
    256      -6.0821      1.00000
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    260      -5.9856      1.00000
    261      -5.9454      1.00000
    262      -5.9150      1.00000
    263      -5.8736      1.00000
    264      -5.8357      1.00000
    265      -5.8008      1.00000
    266      -5.7814      1.00000
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    269      -5.7080      1.00000
    270      -5.6971      1.00000
    271      -5.6591      1.00000
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    274      -5.5574      1.00000
    275      -5.5444      1.00000
    276      -5.5222      1.00000
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    278      -5.4674      1.00000
    279      -5.4582      1.00000
    280      -5.4423      1.00000
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    282      -5.4184      1.00000
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    287      -5.2709      1.00000
    288      -5.2459      1.00000
    289      -5.2132      1.00000
    290      -5.1977      1.00000
    291      -5.1706      1.00000
    292      -5.1632      1.00000
    293      -5.1136      1.00000
    294      -5.0745      1.00000
    295      -5.0258      1.00000
    296      -4.9931      1.00000
    297      -4.9746      1.00000
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    299      -4.9060      1.00000
    300      -4.8219      1.00000
    301      -4.7784      1.00000
    302      -4.7443      1.00000
    303      -4.7388      1.00000
    304      -4.7087      1.00000
    305      -4.6905      1.00000
    306      -4.6653      1.00000
    307      -4.6112      1.00000
    308      -4.5764      1.00000
    309      -4.4973      1.00000
    310      -4.4890      1.00000
    311      -4.4505      1.00000
    312      -4.4009      1.00000
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    314      -4.3610      1.00000
    315      -4.3536      1.00000
    316      -4.3056      1.00000
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    318      -4.1924      1.00000
    319      -4.1749      1.00000
    320      -4.1249      1.00000
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    322      -4.1006      1.00000
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    385      -1.2294      0.75421
    386      -1.1808      0.24579
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    489       8.7867      0.00000
    490       8.7906      0.00000
    491       8.8238      0.00000
    492       8.8695      0.00000
    493       8.8826      0.00000
    494       8.9231      0.00000
    495       8.9726      0.00000
    496       8.9749      0.00000
    497       8.9971      0.00000
    498       9.0173      0.00000
    499       9.0802      0.00000
    500       9.0962      0.00000
    501       9.1674      0.00000
    502       9.2024      0.00000
    503       9.2606      0.00000
    504       9.2694      0.00000
    505       9.2804      0.00000
    506       9.3178      0.00000
    507       9.3361      0.00000
    508       9.3848      0.00000
    509       9.4148      0.00000
    510       9.4568      0.00000
    511       9.4962      0.00000
    512       9.5470      0.00000
    513       9.5848      0.00000
    514       9.6078      0.00000
    515       9.6585      0.00000
    516       9.6775      0.00000
    517       9.7223      0.00000
    518       9.7427      0.00000
    519       9.8066      0.00000
    520       9.8376      0.00000
 Fermi energy:        -1.2054525697

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9103      1.00000
      2    -140.5964      1.00000
      3    -139.6360      1.00000
      4    -138.0591      1.00000
      5    -137.7885      1.00000
      6    -136.8143      1.00000
      7    -136.6106      1.00000
      8    -136.5695      1.00000
      9    -118.0936      1.00000
     10    -106.8399      1.00000
     11    -106.7172      1.00000
     12    -106.4105      1.00000
     13    -106.3836      1.00000
     14    -106.3579      1.00000
     15    -106.2617      1.00000
     16    -106.1616      1.00000
     17    -105.9868      1.00000
     18    -105.8807      1.00000
     19    -105.6750      1.00000
     20    -105.2118      1.00000
     21    -104.8916      1.00000
     22    -104.8381      1.00000
     23    -104.7370      1.00000
     24     -95.1506      1.00000
     25     -95.1317      1.00000
     26     -95.1105      1.00000
     27     -94.8394      1.00000
     28     -94.8104      1.00000
     29     -94.7989      1.00000
     30     -93.8887      1.00000
     31     -93.8767      1.00000
     32     -93.7609      1.00000
     33     -92.3474      1.00000
     34     -92.2432      1.00000
     35     -92.2233      1.00000
     36     -92.0873      1.00000
     37     -91.9662      1.00000
     38     -91.9508      1.00000
     39     -91.0363      1.00000
     40     -91.0342      1.00000
     41     -91.0172      1.00000
     42     -90.8513      1.00000
     43     -90.8257      1.00000
     44     -90.7972      1.00000
     45     -90.7966      1.00000
     46     -90.7793      1.00000
     47     -90.7745      1.00000
     48     -74.4292      1.00000
     49     -74.0684      1.00000
     50     -73.3729      1.00000
     51     -66.6066      1.00000
     52     -66.5587      1.00000
     53     -66.5406      1.00000
     54     -66.4767      1.00000
     55     -66.4546      1.00000
     56     -66.4068      1.00000
     57     -66.1869      1.00000
     58     -66.1508      1.00000
     59     -66.1507      1.00000
     60     -66.1183      1.00000
     61     -66.1082      1.00000
     62     -66.1035      1.00000
     63     -66.0772      1.00000
     64     -66.0638      1.00000
     65     -66.0427      1.00000
     66     -66.0109      1.00000
     67     -66.0053      1.00000
     68     -65.9536      1.00000
     69     -65.9417      1.00000
     70     -65.8887      1.00000
     71     -65.8374      1.00000
     72     -65.7595      1.00000
     73     -65.7122      1.00000
     74     -65.6734      1.00000
     75     -65.6517      1.00000
     76     -65.6242      1.00000
     77     -65.5520      1.00000
     78     -65.4281      1.00000
     79     -65.4061      1.00000
     80     -65.3745      1.00000
     81     -64.9847      1.00000
     82     -64.9524      1.00000
     83     -64.8831      1.00000
     84     -64.6654      1.00000
     85     -64.6231      1.00000
     86     -64.6066      1.00000
     87     -64.5684      1.00000
     88     -64.5666      1.00000
     89     -64.5239      1.00000
     90     -64.5036      1.00000
     91     -64.4675      1.00000
     92     -64.4232      1.00000
     93     -26.0615      1.00000
     94     -25.9254      1.00000
     95     -25.5500      1.00000
     96     -25.3578      1.00000
     97     -25.0024      1.00000
     98     -24.9451      1.00000
     99     -24.8517      1.00000
    100     -24.6684      1.00000
    101     -24.6412      1.00000
    102     -24.5285      1.00000
    103     -24.2312      1.00000
    104     -24.1272      1.00000
    105     -24.0591      1.00000
    106     -23.8283      1.00000
    107     -23.5912      1.00000
    108     -23.4484      1.00000
    109     -23.3844      1.00000
    110     -23.2938      1.00000
    111     -23.1563      1.00000
    112     -23.1338      1.00000
    113     -23.0833      1.00000
    114     -23.0231      1.00000
    115     -22.9985      1.00000
    116     -22.9760      1.00000
    117     -22.9148      1.00000
    118     -22.8202      1.00000
    119     -22.7664      1.00000
    120     -22.7009      1.00000
    121     -22.6763      1.00000
    122     -22.6451      1.00000
    123     -22.5708      1.00000
    124     -22.2179      1.00000
    125     -22.1873      1.00000
    126     -22.1586      1.00000
    127     -22.1430      1.00000
    128     -22.0846      1.00000
    129     -22.0453      1.00000
    130     -21.9770      1.00000
    131     -21.9553      1.00000
    132     -21.9129      1.00000
    133     -21.9041      1.00000
    134     -21.8670      1.00000
    135     -21.8125      1.00000
    136     -21.7862      1.00000
    137     -21.7633      1.00000
    138     -21.7272      1.00000
    139     -21.5585      1.00000
    140     -21.3924      1.00000
    141     -21.3032      1.00000
    142     -21.1532      1.00000
    143     -21.0392      1.00000
    144     -20.9429      1.00000
    145     -20.8664      1.00000
    146     -20.8118      1.00000
    147     -20.7252      1.00000
    148     -20.6844      1.00000
    149     -20.4737      1.00000
    150     -20.4097      1.00000
    151     -20.2709      1.00000
    152     -20.0546      1.00000
    153     -19.9012      1.00000
    154     -19.8541      1.00000
    155     -19.6289      1.00000
    156     -19.4246      1.00000
    157     -19.3307      1.00000
    158     -19.2380      1.00000
    159     -19.1496      1.00000
    160     -19.0879      1.00000
    161     -19.0388      1.00000
    162     -19.0097      1.00000
    163     -18.9209      1.00000
    164     -18.8599      1.00000
    165     -14.5315      1.00000
    166     -14.3314      1.00000
    167     -13.5879      1.00000
    168     -13.3401      1.00000
    169     -12.9208      1.00000
    170     -12.7567      1.00000
    171     -12.4727      1.00000
    172     -12.4013      1.00000
    173     -12.1955      1.00000
    174     -12.0552      1.00000
    175     -11.6315      1.00000
    176     -11.5505      1.00000
    177     -11.3847      1.00000
    178     -11.0772      1.00000
    179     -10.9440      1.00000
    180     -10.8179      1.00000
    181     -10.7915      1.00000
    182     -10.6189      1.00000
    183     -10.4982      1.00000
    184     -10.4707      1.00000
    185     -10.3559      1.00000
    186     -10.2258      1.00000
    187     -10.1444      1.00000
    188     -10.0902      1.00000
    189     -10.0395      1.00000
    190      -9.9872      1.00000
    191      -9.9234      1.00000
    192      -9.7486      1.00000
    193      -9.5843      1.00000
    194      -9.4745      1.00000
    195      -9.3976      1.00000
    196      -9.3649      1.00000
    197      -9.2951      1.00000
    198      -9.2118      1.00000
    199      -9.1431      1.00000
    200      -9.0679      1.00000
    201      -9.0241      1.00000
    202      -8.9734      1.00000
    203      -8.9110      1.00000
    204      -8.8374      1.00000
    205      -8.7840      1.00000
    206      -8.7441      1.00000
    207      -8.6399      1.00000
    208      -8.5718      1.00000
    209      -8.5373      1.00000
    210      -8.5304      1.00000
    211      -8.4865      1.00000
    212      -8.3764      1.00000
    213      -8.3545      1.00000
    214      -8.2570      1.00000
    215      -8.0604      1.00000
    216      -8.0098      1.00000
    217      -7.9788      1.00000
    218      -7.9401      1.00000
    219      -7.8651      1.00000
    220      -7.8537      1.00000
    221      -7.7822      1.00000
    222      -7.7530      1.00000
    223      -7.6644      1.00000
    224      -7.6521      1.00000
    225      -7.6035      1.00000
    226      -7.5704      1.00000
    227      -7.5192      1.00000
    228      -7.4914      1.00000
    229      -7.3845      1.00000
    230      -7.3487      1.00000
    231      -7.3385      1.00000
    232      -7.3304      1.00000
    233      -7.2241      1.00000
    234      -7.1730      1.00000
    235      -7.1275      1.00000
    236      -7.0435      1.00000
    237      -6.9588      1.00000
    238      -6.9268      1.00000
    239      -6.8892      1.00000
    240      -6.7360      1.00000
    241      -6.7121      1.00000
    242      -6.6645      1.00000
    243      -6.5332      1.00000
    244      -6.5029      1.00000
    245      -6.4679      1.00000
    246      -6.4482      1.00000
    247      -6.4157      1.00000
    248      -6.3974      1.00000
    249      -6.3019      1.00000
    250      -6.2609      1.00000
    251      -6.2014      1.00000
    252      -6.1809      1.00000
    253      -6.1609      1.00000
    254      -6.1354      1.00000
    255      -6.1165      1.00000
    256      -6.1085      1.00000
    257      -6.0969      1.00000
    258      -6.0465      1.00000
    259      -6.0117      1.00000
    260      -5.9968      1.00000
    261      -5.9532      1.00000
    262      -5.9281      1.00000
    263      -5.9060      1.00000
    264      -5.8400      1.00000
    265      -5.8101      1.00000
    266      -5.7832      1.00000
    267      -5.7678      1.00000
    268      -5.7595      1.00000
    269      -5.7388      1.00000
    270      -5.7088      1.00000
    271      -5.6691      1.00000
    272      -5.6498      1.00000
    273      -5.6064      1.00000
    274      -5.5742      1.00000
    275      -5.5551      1.00000
    276      -5.5402      1.00000
    277      -5.5015      1.00000
    278      -5.4897      1.00000
    279      -5.4731      1.00000
    280      -5.4548      1.00000
    281      -5.4392      1.00000
    282      -5.4252      1.00000
    283      -5.3794      1.00000
    284      -5.3646      1.00000
    285      -5.3480      1.00000
    286      -5.3302      1.00000
    287      -5.2946      1.00000
    288      -5.2611      1.00000
    289      -5.2483      1.00000
    290      -5.2082      1.00000
    291      -5.1857      1.00000
    292      -5.1683      1.00000
    293      -5.1195      1.00000
    294      -5.1007      1.00000
    295      -5.0454      1.00000
    296      -5.0037      1.00000
    297      -4.9825      1.00000
    298      -4.9310      1.00000
    299      -4.9090      1.00000
    300      -4.8439      1.00000
    301      -4.8095      1.00000
    302      -4.7692      1.00000
    303      -4.7463      1.00000
    304      -4.7275      1.00000
    305      -4.6978      1.00000
    306      -4.6799      1.00000
    307      -4.6366      1.00000
    308      -4.5820      1.00000
    309      -4.5061      1.00000
    310      -4.4963      1.00000
    311      -4.4571      1.00000
    312      -4.4078      1.00000
    313      -4.3919      1.00000
    314      -4.3650      1.00000
    315      -4.3597      1.00000
    316      -4.3110      1.00000
    317      -4.2877      1.00000
    318      -4.2296      1.00000
    319      -4.1960      1.00000
    320      -4.1705      1.00000
    321      -4.1233      1.00000
    322      -4.1155      1.00000
    323      -4.1075      1.00000
    324      -4.1002      1.00000
    325      -4.0791      1.00000
    326      -4.0048      1.00000
    327      -3.9822      1.00000
    328      -3.9457      1.00000
    329      -3.9247      1.00000
    330      -3.8772      1.00000
    331      -3.8600      1.00000
    332      -3.8356      1.00000
    333      -3.8151      1.00000
    334      -3.7809      1.00000
    335      -3.7688      1.00000
    336      -3.7387      1.00000
    337      -3.7337      1.00000
    338      -3.7237      1.00000
    339      -3.7061      1.00000
    340      -3.6629      1.00000
    341      -3.6302      1.00000
    342      -3.5981      1.00000
    343      -3.5833      1.00000
    344      -3.5125      1.00000
    345      -3.4921      1.00000
    346      -3.4485      1.00000
    347      -3.4059      1.00000
    348      -3.3839      1.00000
    349      -3.3682      1.00000
    350      -3.3412      1.00000
    351      -3.2866      1.00000
    352      -3.2414      1.00000
    353      -3.2178      1.00000
    354      -3.1632      1.00000
    355      -3.1298      1.00000
    356      -3.0850      1.00000
    357      -3.0494      1.00000
    358      -3.0369      1.00000
    359      -2.9885      1.00000
    360      -2.9682      1.00000
    361      -2.9519      1.00000
    362      -2.9206      1.00000
    363      -2.8660      1.00000
    364      -2.8359      1.00000
    365      -2.7984      1.00000
    366      -2.7816      1.00000
    367      -2.7415      1.00000
    368      -2.7038      1.00000
    369      -2.6412      1.00000
    370      -2.5949      1.00000
    371      -2.5707      1.00000
    372      -2.5438      1.00000
    373      -2.4643      1.00000
    374      -2.4336      1.00000
    375      -2.2432      1.00000
    376      -2.2150      1.00000
    377      -2.1218      1.00000
    378      -1.9661      1.00000
    379      -1.9450      1.00000
    380      -1.8694      1.00000
    381      -1.8610      1.00000
    382      -1.8024      1.00000
    383      -1.7173      1.00000
    384      -1.6444      1.00000
    385      -1.5784      1.00000
    386      -1.5110      1.00000
    387       2.9603      0.00000
    388       3.1703      0.00000
    389       3.4364      0.00000
    390       3.9048      0.00000
    391       4.3507      0.00000
    392       4.4315      0.00000
    393       4.6739      0.00000
    394       4.7578      0.00000
    395       4.9566      0.00000
    396       5.0553      0.00000
    397       5.0760      0.00000
    398       5.2377      0.00000
    399       5.2811      0.00000
    400       5.4715      0.00000
    401       5.5121      0.00000
    402       5.6165      0.00000
    403       5.6572      0.00000
    404       5.7270      0.00000
    405       5.7627      0.00000
    406       5.8168      0.00000
    407       5.8522      0.00000
    408       5.9149      0.00000
    409       5.9272      0.00000
    410       5.9586      0.00000
    411       6.0278      0.00000
    412       6.0730      0.00000
    413       6.1453      0.00000
    414       6.1778      0.00000
    415       6.1828      0.00000
    416       6.2113      0.00000
    417       6.2542      0.00000
    418       6.3091      0.00000
    419       6.3500      0.00000
    420       6.3784      0.00000
    421       6.4411      0.00000
    422       6.5029      0.00000
    423       6.5750      0.00000
    424       6.6019      0.00000
    425       6.7321      0.00000
    426       6.7741      0.00000
    427       6.8151      0.00000
    428       6.8668      0.00000
    429       6.8994      0.00000
    430       6.9342      0.00000
    431       6.9436      0.00000
    432       6.9953      0.00000
    433       7.0509      0.00000
    434       7.0623      0.00000
    435       7.1348      0.00000
    436       7.1431      0.00000
    437       7.1814      0.00000
    438       7.2072      0.00000
    439       7.2349      0.00000
    440       7.3029      0.00000
    441       7.3232      0.00000
    442       7.3576      0.00000
    443       7.3785      0.00000
    444       7.4272      0.00000
    445       7.4715      0.00000
    446       7.4873      0.00000
    447       7.5245      0.00000
    448       7.5310      0.00000
    449       7.5550      0.00000
    450       7.5668      0.00000
    451       7.6119      0.00000
    452       7.6546      0.00000
    453       7.6835      0.00000
    454       7.7117      0.00000
    455       7.7438      0.00000
    456       7.7649      0.00000
    457       7.8130      0.00000
    458       7.8547      0.00000
    459       7.8640      0.00000
    460       7.8952      0.00000
    461       7.9422      0.00000
    462       7.9696      0.00000
    463       8.0022      0.00000
    464       8.0156      0.00000
    465       8.0466      0.00000
    466       8.0545      0.00000
    467       8.0869      0.00000
    468       8.1126      0.00000
    469       8.1493      0.00000
    470       8.1602      0.00000
    471       8.2030      0.00000
    472       8.2311      0.00000
    473       8.2606      0.00000
    474       8.2747      0.00000
    475       8.3372      0.00000
    476       8.3804      0.00000
    477       8.3968      0.00000
    478       8.4172      0.00000
    479       8.4588      0.00000
    480       8.5082      0.00000
    481       8.5177      0.00000
    482       8.5489      0.00000
    483       8.5724      0.00000
    484       8.5848      0.00000
    485       8.6228      0.00000
    486       8.6597      0.00000
    487       8.6762      0.00000
    488       8.7048      0.00000
    489       8.7843      0.00000
    490       8.7889      0.00000
    491       8.8221      0.00000
    492       8.8663      0.00000
    493       8.8775      0.00000
    494       8.9206      0.00000
    495       8.9692      0.00000
    496       8.9719      0.00000
    497       8.9946      0.00000
    498       9.0132      0.00000
    499       9.0784      0.00000
    500       9.0939      0.00000
    501       9.1661      0.00000
    502       9.2003      0.00000
    503       9.2570      0.00000
    504       9.2655      0.00000
    505       9.2768      0.00000
    506       9.3162      0.00000
    507       9.3327      0.00000
    508       9.3819      0.00000
    509       9.4126      0.00000
    510       9.4548      0.00000
    511       9.4940      0.00000
    512       9.5442      0.00000
    513       9.5819      0.00000
    514       9.6055      0.00000
    515       9.6562      0.00000
    516       9.6747      0.00000
    517       9.7197      0.00000
    518       9.7389      0.00000
    519       9.8041      0.00000
    520       9.8341      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
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
-79.714  16.701 -16.691  -0.056   0.109   0.007  -0.049   0.095
 16.701   3.730  -6.568   0.010  -0.022  -0.005   0.009  -0.020
-16.691  -6.568  15.592  -0.016   0.031  -0.001  -0.008   0.017
 -0.056   0.010  -0.016 -75.411   0.006  -0.030 -65.717   0.007
  0.109  -0.022   0.031   0.006 -75.338   0.032   0.007 -65.645
  0.007  -0.005  -0.001  -0.030   0.032 -75.384  -0.034   0.030
 -0.049   0.009  -0.008 -65.717   0.007  -0.034 -57.323   0.009
  0.095  -0.020   0.017   0.007 -65.645   0.030   0.009 -57.255
  0.006  -0.004   0.002  -0.034   0.030 -65.695  -0.035   0.027
 -0.036   0.004   0.009   7.259  -0.014   0.056   3.899  -0.019
  0.083  -0.000  -0.024  -0.014   7.208  -0.011  -0.019   3.834
  0.015   0.009   0.004   0.056  -0.011   7.272   0.067  -0.015
 -0.050  -0.027   0.016   0.006  -0.001  -0.037   0.006   0.000
  0.006   0.013  -0.008   0.087  -0.059  -0.001   0.075  -0.050
  0.052   0.012  -0.007   0.013   0.107   0.008   0.012   0.092
  0.044  -0.000   0.001  -0.001   0.029   0.090   0.000   0.024
  0.014  -0.003   0.002   0.045   0.002   0.008   0.040   0.001
 -0.032   0.021   0.162  -0.007   0.005   0.034  -0.006   0.003
  0.009  -0.002  -0.013  -0.068   0.045   0.005  -0.062   0.039
  0.014  -0.016  -0.143  -0.011  -0.087  -0.006  -0.010  -0.077
 -0.004  -0.008  -0.093   0.005  -0.028  -0.073   0.003  -0.022
 -0.012   0.002  -0.004  -0.029  -0.002  -0.010  -0.027  -0.002
  0.093   0.050  -0.066   0.001  -0.009  -0.025   0.002  -0.009
 -0.020  -0.017  -0.011   0.042  -0.033  -0.009   0.036  -0.028
 -0.061  -0.032   0.067   0.002   0.062   0.010   0.002   0.054
 -0.025  -0.014   0.052  -0.009   0.024   0.050  -0.009   0.022
  0.009   0.000   0.003   0.012   0.004   0.005   0.008   0.004
  0.005   0.000  -0.013   0.000   0.000  -0.013   0.000   0.000
  0.003   0.000  -0.013  -0.037  -0.072   0.029  -0.032  -0.052
 -0.003   0.001   0.006   0.022  -0.054  -0.032   0.012  -0.041
  0.001  -0.001  -0.000  -0.059  -0.011   0.047  -0.046  -0.014
  0.002  -0.001   0.002  -0.032   0.073   0.047  -0.026   0.052
 -0.001  -0.000   0.003  -0.028   0.016   0.010  -0.023   0.012
 -0.000  -0.000   0.000   0.022   0.019  -0.006   0.012   0.015
 -0.007  -0.006  -0.003  -0.006   0.002  -0.011  -0.005   0.001
 -0.005  -0.008   0.003   0.129   0.193  -0.077   0.119   0.182
  0.007  -0.003   0.013  -0.038   0.191   0.119  -0.039   0.170
 -0.000   0.003  -0.004   0.180   0.066  -0.164   0.168   0.059
 -0.005   0.006  -0.014   0.119  -0.225  -0.118   0.106  -0.204
  0.001   0.003  -0.004   0.082  -0.056  -0.018   0.078  -0.050
 -0.000   0.001  -0.001  -0.018  -0.060   0.018  -0.025  -0.055
 pseudopotential strength for first ion, spin component:           2
-79.751  16.878 -16.823  -0.046   0.082  -0.010  -0.041   0.073
 16.878   3.728  -6.520   0.005  -0.009   0.002   0.005  -0.009
-16.823  -6.520  15.661  -0.006   0.001  -0.016  -0.000  -0.008
 -0.046   0.005  -0.006 -75.916   0.037   0.283 -66.152   0.030
  0.082  -0.009   0.001   0.037 -76.291  -0.149   0.030 -66.458
 -0.010   0.002  -0.016   0.283  -0.149 -75.862   0.237  -0.120
 -0.041   0.005  -0.000 -66.152   0.030   0.237 -57.695   0.024
  0.073  -0.009  -0.008   0.030 -66.458  -0.120   0.024 -57.946
 -0.008   0.002  -0.012   0.237  -0.120 -66.104   0.199  -0.098
 -0.023   0.006   0.008   6.929   0.028   0.164   3.624   0.025
  0.043  -0.004  -0.011   0.028   6.661  -0.110   0.025   3.368
 -0.008   0.006   0.008   0.164  -0.110   6.940   0.152  -0.106
  0.302  -0.072   0.053   0.005   0.004  -0.035   0.005   0.004
  0.039  -0.013   0.029   0.077  -0.030   0.004   0.068  -0.029
 -0.245   0.071  -0.073   0.029   0.083  -0.006   0.024   0.074
 -0.156   0.051  -0.060   0.004  -0.006   0.073   0.004  -0.003
  0.030  -0.001  -0.002   0.045  -0.002  -0.000   0.040  -0.002
 -0.312   0.037   0.050  -0.004  -0.002   0.032  -0.003  -0.002
 -0.041   0.013   0.001  -0.056   0.010  -0.002  -0.051   0.011
  0.274  -0.043  -0.070  -0.029  -0.053   0.011  -0.025  -0.050
  0.183  -0.033  -0.058  -0.002   0.014  -0.052  -0.002   0.011
 -0.019   0.000  -0.014  -0.028   0.002   0.000  -0.026   0.001
  0.298   0.030   0.052  -0.005   0.001  -0.022  -0.003  -0.000
  0.039  -0.006   0.006   0.024   0.008   0.001   0.019   0.011
 -0.276  -0.028  -0.036   0.023   0.012  -0.010   0.021   0.009
 -0.188  -0.019  -0.024   0.001  -0.029   0.020  -0.000  -0.026
  0.011  -0.003   0.005   0.010  -0.002  -0.007   0.006  -0.001
  0.005   0.001  -0.012   0.007  -0.001   0.003   0.005  -0.001
  0.002   0.000  -0.005   0.019   0.021  -0.010   0.013   0.020
 -0.006  -0.000   0.021   0.001   0.021   0.009  -0.003   0.018
  0.002  -0.000  -0.007   0.020   0.014  -0.020   0.017   0.008
  0.004  -0.000  -0.016   0.009  -0.013  -0.009   0.007  -0.014
 -0.000  -0.000  -0.001   0.007  -0.000   0.004   0.005  -0.000
 -0.000   0.000  -0.000  -0.007  -0.006   0.005  -0.009  -0.005
 -0.007  -0.006  -0.005  -0.019   0.004  -0.087  -0.017   0.003
 -0.005  -0.003  -0.008  -0.036  -0.175   0.032  -0.036  -0.142
  0.002   0.008  -0.001   0.087  -0.131  -0.036   0.066  -0.112
 -0.002  -0.002   0.007  -0.089   0.032   0.057  -0.076   0.018
 -0.001  -0.005   0.010  -0.036   0.160   0.134  -0.033   0.129
  0.001   0.000   0.002  -0.023   0.013   0.049  -0.020   0.010
  0.001  -0.001  -0.000   0.105   0.035  -0.021   0.082   0.029
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005  -0.001   0.001   0.001   0.001  -0.002  -0.001  -0.000   0.000   0.000   0.001   0.000  -0.001  -0.001
 -0.004   0.855   0.002   0.113  -0.291  -0.029  -0.121   0.312   0.029   0.003  -0.008  -0.001   0.194  -0.057  -0.150  -0.082
  0.005   0.002   0.000   0.000   0.000   0.001  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.001   0.001   0.001
 -0.001   0.113   0.000   2.768  -0.154  -0.470  -0.823   0.168   0.499   0.023  -0.004  -0.012  -0.002   0.012  -0.003   0.057
  0.001  -0.291   0.000  -0.154   4.032   0.563   0.168  -2.180  -0.606  -0.005   0.057   0.015   0.016  -0.006  -0.027  -0.063
  0.001  -0.029   0.001  -0.470   0.563   2.894   0.499  -0.606  -0.960  -0.012   0.015   0.026   0.032   0.047   0.019   0.001
  0.001  -0.121  -0.000  -0.823   0.168   0.499   0.885  -0.184  -0.529  -0.023   0.005   0.013   0.002  -0.013   0.003  -0.062
 -0.002   0.312   0.000   0.168  -2.180  -0.606  -0.184   2.338   0.651   0.005  -0.059  -0.016  -0.018   0.008   0.028   0.067
 -0.001   0.029  -0.000   0.499  -0.606  -0.960  -0.529   0.651   1.033   0.013  -0.016  -0.026  -0.035  -0.051  -0.021  -0.002
 -0.000   0.003   0.000   0.023  -0.005  -0.012  -0.023   0.005   0.013   0.001  -0.000  -0.000   0.000   0.001  -0.000   0.002
  0.000  -0.008   0.000  -0.004   0.057   0.015   0.005  -0.059  -0.016  -0.000   0.002   0.000   0.001  -0.001   0.001  -0.001
  0.000  -0.001   0.000  -0.012   0.015   0.026   0.013  -0.016  -0.026  -0.000   0.000   0.001   0.001   0.001   0.001   0.001
  0.001   0.194  -0.001  -0.002   0.016   0.032   0.002  -0.018  -0.035   0.000   0.001   0.001   1.998   0.042  -0.010  -0.028
  0.000  -0.057  -0.001   0.012  -0.006   0.047  -0.013   0.008  -0.051   0.001  -0.001   0.001   0.042   1.869   0.132   0.180
 -0.001  -0.150   0.001  -0.003  -0.027   0.019   0.003   0.028  -0.021  -0.000   0.001   0.001  -0.010   0.132   1.900  -0.168
 -0.001  -0.082   0.001   0.057  -0.063   0.001  -0.062   0.067  -0.002   0.002  -0.001   0.001  -0.028   0.180  -0.168   1.813
 -0.000  -0.008   0.000   0.067  -0.020  -0.007  -0.074   0.022   0.007   0.003  -0.001   0.000  -0.007   0.039  -0.036  -0.043
  0.002  -0.043  -0.000   0.010   0.000  -0.015  -0.011  -0.000   0.016   0.000  -0.000  -0.000  -0.036  -0.002  -0.010  -0.005
 -0.000  -0.024  -0.000  -0.007   0.061   0.002   0.007  -0.067  -0.002  -0.000   0.002   0.000  -0.002  -0.038  -0.013  -0.009
 -0.001   0.077   0.000   0.033  -0.063  -0.042  -0.036   0.069   0.046   0.001  -0.002  -0.001  -0.011  -0.013  -0.029   0.020
 -0.001   0.065   0.000   0.000  -0.034  -0.010  -0.000   0.037   0.011  -0.000  -0.001  -0.000  -0.006  -0.008   0.020  -0.027
  0.000   0.010   0.000  -0.017  -0.003   0.013   0.019   0.003  -0.015  -0.001  -0.000   0.000  -0.001  -0.002   0.004  -0.000
 -0.000  -0.006  -0.000   0.002   0.000  -0.002  -0.002  -0.000   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.001  -0.001
 -0.000  -0.003  -0.000  -0.000   0.008   0.000   0.001  -0.009  -0.000  -0.000   0.000   0.000   0.000   0.001  -0.002  -0.002
  0.000   0.010   0.000   0.004  -0.007  -0.005  -0.005   0.009   0.006   0.000  -0.000  -0.000  -0.001  -0.002   0.002   0.003
  0.000   0.008   0.000   0.000  -0.004  -0.001  -0.000   0.005   0.001   0.000  -0.000  -0.000  -0.001  -0.002   0.003   0.003
 -0.000   0.001   0.000  -0.002  -0.000   0.002   0.002   0.001  -0.002  -0.000  -0.000   0.000  -0.000  -0.000   0.001   0.001
 -0.001   0.003   0.000  -0.010   0.009   0.029   0.011  -0.010  -0.021  -0.000   0.000   0.001  -0.005   0.001   0.001  -0.000
 -0.001  -0.006  -0.000  -0.011   0.068   0.010   0.010  -0.060  -0.013  -0.000   0.002   0.000  -0.005  -0.004  -0.005  -0.003
  0.001  -0.023  -0.000  -0.044   0.042   0.021   0.037  -0.041  -0.023  -0.001   0.001   0.001   0.002  -0.001  -0.004  -0.007
 -0.000   0.019   0.000   0.015  -0.049  -0.010  -0.012   0.044   0.012   0.000  -0.001  -0.000  -0.003  -0.006  -0.001   0.009
 -0.001   0.023   0.000   0.020  -0.091  -0.062  -0.022   0.087   0.055   0.001  -0.002  -0.001  -0.003  -0.006   0.001   0.004
  0.000   0.004   0.000   0.009  -0.020  -0.033  -0.008   0.021   0.030   0.000  -0.001  -0.001  -0.000  -0.002  -0.000  -0.003
  0.000  -0.001   0.000  -0.027  -0.010   0.004   0.018   0.009  -0.003  -0.000  -0.000   0.000  -0.001   0.001  -0.001  -0.000
 -0.000   0.000   0.000  -0.000   0.001   0.006   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000  -0.002   0.008   0.001   0.001  -0.004  -0.001  -0.000   0.000   0.000   0.001  -0.000  -0.000  -0.001
  0.000  -0.001  -0.000  -0.006   0.003   0.001   0.002  -0.003  -0.002  -0.000   0.000   0.000   0.000   0.002  -0.001  -0.000
 -0.000   0.001   0.000   0.001  -0.007   0.000  -0.001   0.003   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000
 -0.000   0.001   0.000   0.001  -0.009  -0.007  -0.001   0.006   0.003   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.000   0.000   0.000   0.001  -0.001  -0.004  -0.001   0.001   0.002   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.005  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000
  0.001  -0.043   0.001  -0.016   0.043   0.016   0.017  -0.046  -0.017  -0.001   0.002   0.001   0.035  -0.093   0.067   0.098
 -0.001   0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.001
  0.000  -0.016   0.000  -0.010   0.015   0.005   0.007  -0.013  -0.004  -0.001   0.001   0.001   0.007  -0.026   0.028   0.033
 -0.000   0.043  -0.000   0.015  -0.054  -0.018  -0.013   0.047   0.015   0.001  -0.003  -0.001  -0.017   0.086  -0.069  -0.098
 -0.000   0.016  -0.000   0.005  -0.018  -0.012  -0.004   0.015   0.008   0.001  -0.001  -0.001  -0.009   0.029  -0.026  -0.032
 -0.000   0.017  -0.000   0.007  -0.013  -0.004  -0.004   0.010   0.004   0.000  -0.000  -0.000  -0.008   0.028  -0.030  -0.035
  0.000  -0.046   0.000  -0.013   0.047   0.015   0.010  -0.039  -0.011  -0.000   0.002   0.001   0.019  -0.093   0.075   0.106
  0.000  -0.017   0.000  -0.004   0.015   0.008   0.004  -0.011  -0.003  -0.000   0.001   0.000   0.010  -0.031   0.029   0.034
  0.000  -0.001   0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.001   0.001
 -0.000   0.002  -0.000   0.001  -0.003  -0.001  -0.000   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.003  -0.003  -0.003
 -0.000   0.001  -0.000   0.001  -0.001  -0.001  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.001  -0.001  -0.001
  0.000   0.035  -0.000   0.007  -0.017  -0.009  -0.008   0.019   0.010   0.000  -0.000  -0.000  -0.016   0.045  -0.033  -0.048
 -0.000  -0.093   0.000  -0.026   0.086   0.029   0.028  -0.093  -0.031  -0.001   0.003   0.001   0.045  -0.165   0.132   0.183
  0.000   0.067  -0.000   0.028  -0.069  -0.026  -0.030   0.075   0.029   0.001  -0.003  -0.001  -0.033   0.132  -0.108  -0.148
  0.000   0.098  -0.001   0.033  -0.098  -0.032  -0.035   0.106   0.034   0.001  -0.003  -0.001  -0.048   0.183  -0.148  -0.205
  0.000   0.022  -0.000   0.008  -0.021  -0.007  -0.008   0.022   0.008   0.000  -0.001  -0.000  -0.011   0.040  -0.032  -0.044
 -0.001  -0.001  -0.000  -0.000   0.002   0.000   0.000  -0.002  -0.000  -0.000   0.000   0.000   0.006  -0.005   0.001   0.004
 -0.000   0.011  -0.000   0.003  -0.010  -0.003  -0.003   0.010   0.003   0.000  -0.000  -0.000  -0.006   0.026  -0.019  -0.024
  0.001  -0.010   0.000  -0.002   0.009   0.003   0.002  -0.009  -0.003  -0.000   0.000   0.000   0.002  -0.020   0.019   0.022
  0.001  -0.013   0.000  -0.003   0.011   0.004   0.003  -0.012  -0.004  -0.000   0.000   0.000   0.005  -0.024   0.021   0.032
  0.000  -0.003   0.000  -0.001   0.002   0.001   0.001  -0.002  -0.001  -0.000   0.000   0.000   0.001  -0.004   0.004   0.007
  0.000  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000   0.001  -0.000   0.000  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.001  -0.002
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.001   0.000   0.001
 -0.000  -0.001   0.000  -0.000   0.001   0.000   0.000  -0.001  -0.000  -0.000   0.000   0.000   0.001  -0.002   0.001   0.001
 -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.001   0.000   0.000
  0.000   0.001  -0.000   0.001  -0.001  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.002  -0.001  -0.002
 -0.000   0.000  -0.000   0.003  -0.001  -0.002  -0.000  -0.001   0.000   0.000  -0.000  -0.000   0.001   0.002  -0.000  -0.002
 -0.001  -0.000  -0.000   0.003  -0.001   0.001   0.001  -0.002  -0.001   0.000   0.000   0.000   0.001   0.002  -0.002  -0.000
  0.000  -0.002   0.000   0.002   0.006  -0.002  -0.000  -0.002   0.000  -0.000   0.000   0.000   0.002  -0.004   0.005   0.004
  0.001   0.000   0.000   0.001   0.003   0.003  -0.001   0.002   0.001   0.000  -0.000  -0.000  -0.001  -0.000   0.002   0.002
  0.000   0.001   0.000   0.002  -0.001   0.002  -0.001   0.002   0.001   0.000  -0.000  -0.000  -0.001   0.003  -0.002  -0.001
  0.000   0.001  -0.000   0.002  -0.001  -0.000  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.001   0.001  -0.001  -0.001
  0.000   0.000  -0.000   0.000  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.003   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.002  -0.003  -0.001   0.000  -0.001  -0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.001   0.004   0.003  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000   0.001   0.001  -0.000   0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000   0.000  -0.000   0.002   0.001  -0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0081: real time      0.0082
    FORNL :  cpu time      0.3700: real time      0.3708
    STRESS:  cpu time      3.8277: real time      3.8367
    FORCOR:  cpu time      0.4242: real time      0.4252
    OFIELD:  cpu time      0.0002: real time      0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1010.94231  1010.94231  1010.94231
  Ewald     338.89767 -2309.78093 -3373.59707 -1413.56041   975.54122 -1051.33759
  Hartree 23309.70880 21020.88843 20005.44718 -1314.75231   907.22898 -1246.66077
  E(xc)   -4576.56947 -4576.56057 -4575.50037    -0.39864     0.36238    -0.43746
  Local  -39054.08977-34122.12508-32030.84398  2723.43147 -1884.68187  2313.52383
  n-local   457.75046   446.42624   437.49760     9.28678    -5.46920     4.46704
  augment  3755.09551  3754.98370  3751.06569     2.84177     1.13594    -3.86495
  Kinetic 14758.36917 14775.30628 14774.96369    -6.79958     5.90460   -15.73473
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.10468     0.08038    -0.02495     0.04908     0.02205    -0.04463
  in kB       0.07407     0.05688    -0.01765     0.03473     0.01560    -0.03158
  external pressure =        0.04 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2264.26
      direct lattice vectors                 reciprocal lattice vectors
    13.702598899  0.178519736  0.197640300     0.072449120  0.041689874 -0.000929438
    -6.691347189 11.625638069 -0.119244270    -0.001115632  0.085377027  0.000230558
     0.201439200 -0.035473809 14.110881868    -0.001024167  0.000137562  0.070882259

  length of vectors
    13.705186886 13.414313509 14.112364198     0.083592969  0.085384627  0.070889791


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.936E+03 -.459E+03 -.773E+01   0.940E+03 0.455E+03 0.187E+02   -.417E+01 0.410E+01 -.110E+02
   -.192E+02 0.299E+03 0.169E+03   0.143E+02 -.299E+03 -.167E+03   0.488E+01 -.934E+00 -.220E+01
   -.511E+02 -.293E+03 -.134E+03   0.513E+02 0.304E+03 0.136E+03   -.252E+00 -.104E+02 -.179E+01
   0.394E+03 -.908E+02 0.955E+03   -.400E+03 0.843E+02 -.990E+03   0.650E+01 0.651E+01 0.354E+02
   0.219E+03 0.309E+03 -.216E+03   -.215E+03 -.310E+03 0.214E+03   -.351E+01 0.689E+00 0.211E+01
   -.419E+02 -.352E+03 -.267E+03   0.390E+02 0.351E+03 0.268E+03   0.284E+01 0.528E+00 -.796E+00
   -.314E+03 -.123E+03 0.245E+03   0.317E+03 0.125E+03 -.247E+03   -.253E+01 -.190E+01 0.136E+01
   0.262E+01 0.332E+03 0.310E+03   -.127E+02 -.325E+03 -.302E+03   0.100E+02 -.690E+01 -.789E+01
   -.706E+01 0.315E+03 0.197E+03   0.761E+01 -.314E+03 -.197E+03   -.561E+00 -.125E+01 0.228E+00
   -.166E+03 -.197E+03 0.182E+03   0.167E+03 0.193E+03 -.184E+03   -.888E+00 0.469E+01 0.158E+01
   0.470E+02 0.308E+03 0.842E+02   -.373E+02 -.311E+03 -.856E+02   -.969E+01 0.271E+01 0.139E+01
   -.247E+03 -.636E+02 -.198E+03   0.254E+03 0.581E+02 0.198E+03   -.675E+01 0.551E+01 0.433E+00
   0.215E+02 -.270E+03 -.115E+03   -.263E+02 0.267E+03 0.115E+03   0.476E+01 0.308E+01 -.516E-01
   0.236E+03 -.651E+02 0.308E+03   -.235E+03 0.696E+02 -.300E+03   -.730E+00 -.449E+01 -.818E+01
   -.293E+03 -.138E+03 0.164E+03   0.291E+03 0.138E+03 -.172E+03   0.152E+01 -.301E+00 0.747E+01
   0.561E+01 0.237E+03 0.301E+03   -.130E+01 -.242E+03 -.303E+03   -.430E+01 0.552E+01 0.220E+01
   -.207E+03 0.146E+03 -.203E+03   0.208E+03 -.148E+03 0.209E+03   -.619E+00 0.176E+01 -.514E+01
   -.212E+03 0.644E+02 -.283E+03   0.212E+03 -.682E+02 0.275E+03   0.563E+00 0.375E+01 0.752E+01
   0.316E+03 -.143E+03 0.265E+03   -.317E+03 0.148E+03 -.253E+03   0.118E+01 -.483E+01 -.123E+02
   0.270E+03 -.707E+02 0.253E+03   -.260E+03 0.688E+02 -.258E+03   -.970E+01 0.189E+01 0.533E+01
   0.659E+02 -.362E+03 -.320E+03   -.762E+02 0.361E+03 0.324E+03   0.103E+02 0.676E+00 -.379E+01
   0.180E+03 0.183E+03 -.189E+03   -.180E+03 -.176E+03 0.194E+03   0.650E+00 -.685E+01 -.473E+01
   0.315E+02 -.266E+03 -.354E+03   -.285E+02 0.263E+03 0.342E+03   -.294E+01 0.262E+01 0.122E+02
   0.105E+03 0.707E+02 -.109E+03   -.107E+03 -.691E+02 0.114E+03   0.172E+01 -.166E+01 -.556E+01
   0.112E+03 0.829E+02 -.999E+02   -.109E+03 -.865E+02 0.970E+02   -.338E+01 0.379E+01 0.312E+01
   -.956E+02 -.654E+02 -.119E+03   0.991E+02 0.673E+02 0.115E+03   -.371E+01 -.202E+01 0.387E+01
   0.101E+03 -.114E+03 0.864E+02   -.104E+03 0.117E+03 -.828E+02   0.369E+01 -.269E+01 -.381E+01
   0.908E+02 -.591E+02 0.128E+03   -.916E+02 0.593E+02 -.134E+03   0.849E+00 -.225E+00 0.647E+01
   -.395E+02 0.153E+03 -.164E+03   0.417E+02 -.151E+03 0.165E+03   -.234E+01 -.173E+01 -.238E+00
   -.770E+02 0.123E+03 -.133E+03   0.737E+02 -.122E+03 0.128E+03   0.341E+01 -.153E+01 0.544E+01
   -.849E+02 0.790E+02 -.891E+02   0.841E+02 -.799E+02 0.883E+02   0.868E+00 0.936E+00 0.844E+00
   0.447E+02 0.152E+03 0.536E+02   -.439E+02 -.150E+03 -.491E+02   -.800E+00 -.162E+01 -.483E+01
   0.159E+02 -.148E+03 0.849E+02   -.196E+02 0.151E+03 -.848E+02   0.379E+01 -.395E+01 -.897E-01
   -.117E+03 -.597E+02 0.869E+02   0.118E+03 0.574E+02 -.868E+02   -.974E+00 0.242E+01 -.153E+00
   0.124E+03 -.343E+02 -.903E+02   -.118E+03 0.291E+02 0.888E+02   -.619E+01 0.550E+01 0.168E+01
   0.791E+02 -.103E+03 0.774E+02   -.766E+02 0.101E+03 -.834E+02   -.262E+01 0.145E+01 0.626E+01
   0.917E+02 0.911E+02 -.223E+02   -.896E+02 -.862E+02 0.244E+02   -.214E+01 -.517E+01 -.221E+01
   -.139E+03 0.204E+03 -.921E+02   0.179E+03 -.202E+03 0.906E+02   -.397E+02 -.175E+01 0.150E+01
   -.188E+03 0.201E+03 -.852E+02   0.205E+03 -.217E+03 0.790E+02   -.170E+02 0.165E+02 0.616E+01
   0.598E+02 -.121E+03 -.315E+03   -.396E+02 0.136E+03 0.336E+03   -.202E+02 -.151E+02 -.214E+02
   -.301E+02 -.227E+03 0.326E+03   0.445E+02 0.232E+03 -.353E+03   -.146E+02 -.486E+01 0.267E+02
   0.197E+03 0.496E+02 -.123E+02   -.195E+03 -.182E+02 0.248E+02   -.247E+01 -.315E+02 -.126E+02
   0.683E+02 -.134E+03 -.310E+03   -.470E+02 0.152E+03 0.329E+03   -.214E+02 -.184E+02 -.198E+02
   -.698E+02 -.134E+03 0.208E+03   0.933E+02 0.115E+03 -.221E+03   -.236E+02 0.197E+02 0.135E+02
   0.492E+02 -.230E+03 -.230E+03   -.212E+02 0.253E+03 0.239E+03   -.281E+02 -.231E+02 -.968E+01
   0.235E+03 -.236E+03 0.257E+03   -.253E+03 0.253E+03 -.264E+03   0.189E+02 -.178E+02 0.695E+01
   0.148E+03 -.172E+03 0.459E+02   -.160E+03 0.192E+03 -.380E+02   0.123E+02 -.204E+02 -.792E+01
   -.227E+03 0.380E+02 -.391E+03   0.237E+03 -.540E+02 0.418E+03   -.929E+01 0.161E+02 -.279E+02
   -.771E+02 -.105E+03 0.341E+03   0.981E+02 0.915E+02 -.363E+03   -.211E+02 0.137E+02 0.221E+02
   0.168E+03 0.138E+03 -.383E+03   -.194E+03 -.131E+03 0.400E+03   0.261E+02 -.736E+01 -.170E+02
   0.281E+02 0.836E+02 0.212E+03   -.553E+02 -.102E+03 -.222E+03   0.273E+02 0.183E+02 0.981E+01
   0.113E+03 0.155E+03 -.410E+03   -.135E+03 -.146E+03 0.437E+03   0.222E+02 -.968E+01 -.275E+02
   -.840E+02 0.479E+02 0.156E+03   0.636E+02 -.553E+02 -.160E+03   0.205E+02 0.747E+01 0.335E+01
   0.790E+02 0.112E+03 -.320E+03   -.936E+02 -.974E+02 0.345E+03   0.146E+02 -.149E+02 -.252E+02
   0.658E+02 0.164E+03 0.470E+03   -.690E+02 -.172E+03 -.495E+03   0.316E+01 0.784E+01 0.254E+02
   -.149E+03 -.712E+02 -.213E+03   0.146E+03 0.686E+02 0.234E+03   0.274E+01 0.261E+01 -.208E+02
   -.121E+03 -.169E+03 -.212E+03   0.121E+03 0.172E+03 0.228E+03   0.514E+00 -.264E+01 -.160E+02
   0.301E+03 0.995E+02 0.163E+03   -.320E+03 -.129E+03 -.168E+03   0.192E+02 0.292E+02 0.536E+01
   -.209E+02 0.484E+03 -.593E+02   0.340E+02 -.512E+03 0.733E+02   -.132E+02 0.280E+02 -.140E+02
   -.292E+03 -.640E+02 0.535E+02   0.280E+03 0.856E+02 -.388E+02   0.113E+02 -.217E+02 -.147E+02
   0.309E+03 0.439E+02 0.120E+03   -.329E+03 -.702E+02 -.119E+03   0.195E+02 0.264E+02 -.924E+00
   0.494E+02 0.421E+03 -.197E+03   -.395E+02 -.443E+03 0.229E+03   -.989E+01 0.225E+02 -.325E+02
   0.328E+03 -.184E+03 -.107E+03   -.350E+03 0.173E+03 0.136E+03   0.228E+02 0.105E+02 -.295E+02
   -.140E+03 0.380E+03 0.417E+02   0.168E+03 -.398E+03 -.353E+02   -.285E+02 0.183E+02 -.642E+01
   0.848E+02 -.391E+03 0.211E+02   -.109E+03 0.405E+03 -.410E+02   0.243E+02 -.143E+02 0.199E+02
   -.350E+03 0.767E+02 -.297E+02   0.374E+03 -.627E+02 0.182E+02   -.240E+02 -.140E+02 0.115E+02
   0.222E+03 -.316E+03 -.473E+02   -.259E+03 0.328E+03 0.462E+02   0.366E+02 -.119E+02 0.102E+01
   0.102E+03 -.383E+03 0.668E+01   -.128E+03 0.398E+03 -.232E+02   0.266E+02 -.150E+02 0.165E+02
   -.391E+03 -.276E+03 -.209E+03   0.408E+03 0.292E+03 0.224E+03   -.171E+02 -.166E+02 -.153E+02
   -.250E+03 -.111E+03 -.118E+03   0.270E+03 0.138E+03 0.117E+03   -.195E+02 -.277E+02 0.149E+01
   0.349E+03 0.278E+03 -.139E+01   -.358E+03 -.300E+03 -.149E+02   0.900E+01 0.223E+02 0.164E+02
   0.257E+02 0.255E+03 0.473E+02   -.224E+02 -.264E+03 -.514E+02   -.337E+01 0.870E+01 0.414E+01
   0.387E+02 0.168E+03 0.178E+03   -.581E+02 -.156E+03 -.174E+03   0.195E+02 -.120E+02 -.379E+01
   -.103E+03 -.252E+03 -.228E+03   0.113E+03 0.260E+03 0.237E+03   -.975E+01 -.845E+01 -.848E+01
   -.720E+02 -.371E+03 -.322E+03   0.755E+02 0.388E+03 0.334E+03   -.352E+01 -.165E+02 -.118E+02
   0.183E+03 0.181E+03 -.335E+03   -.211E+03 -.166E+03 0.358E+03   0.281E+02 -.147E+02 -.236E+02
   -.107E+03 0.234E+03 0.354E+03   0.960E+02 -.246E+03 -.384E+03   0.107E+02 0.114E+02 0.307E+02
   0.523E+02 -.291E+03 0.383E+03   -.347E+02 0.287E+03 -.397E+03   -.177E+02 0.415E+01 0.147E+02
   0.143E+03 0.309E+03 -.367E+03   -.159E+03 -.315E+03 0.396E+03   0.160E+02 0.568E+01 -.290E+02
   0.415E+02 0.405E+03 0.304E+03   -.442E+02 -.424E+03 -.320E+03   0.270E+01 0.193E+02 0.158E+02
   0.183E+03 0.824E+02 -.241E+03   -.202E+03 -.915E+02 0.272E+03   0.190E+02 0.906E+01 -.311E+02
   -.149E+03 -.147E+03 0.345E+03   0.167E+03 0.129E+03 -.370E+03   -.180E+02 0.181E+02 0.256E+02
   -.355E+03 -.824E+02 0.458E+03   0.373E+03 0.821E+02 -.482E+03   -.183E+02 0.292E+00 0.246E+02
   -.346E+02 -.167E+03 -.385E+03   0.578E+02 0.178E+03 0.415E+03   -.233E+02 -.114E+02 -.300E+02
   0.830E+02 0.254E+03 0.484E+03   -.888E+02 -.266E+03 -.509E+03   0.578E+01 0.112E+02 0.250E+02
   0.198E+03 -.655E+02 0.292E+03   -.190E+03 0.882E+02 -.309E+03   -.810E+01 -.228E+02 0.164E+02
   -.190E+03 0.116E+03 -.145E+03   0.187E+03 -.136E+03 0.131E+03   0.270E+01 0.195E+02 0.147E+02
   0.251E+03 -.548E+02 0.363E+03   -.253E+03 0.828E+02 -.383E+03   0.112E+01 -.281E+02 0.201E+02
   0.917E+02 0.254E+01 0.305E+03   -.758E+02 0.181E+02 -.319E+03   -.159E+02 -.207E+02 0.136E+02
   -.155E+03 -.283E+02 -.343E+03   0.147E+03 0.850E+01 0.368E+03   0.848E+01 0.199E+02 -.259E+02
   -.239E+03 0.913E+02 -.300E+03   0.240E+03 -.119E+03 0.312E+03   -.986E+00 0.278E+02 -.116E+02
   0.332E+03 -.379E+03 0.154E+03   -.352E+03 0.397E+03 -.163E+03   0.202E+02 -.181E+02 0.917E+01
   0.224E+03 -.486E+03 0.487E+02   -.234E+03 0.511E+03 -.511E+02   0.979E+01 -.244E+02 0.245E+01
   0.537E+02 0.184E+03 -.204E+03   -.482E+02 -.184E+03 0.199E+03   -.560E+01 -.163E+00 0.500E+01
   -.493E+03 0.875E+02 -.174E+03   0.533E+03 -.797E+02 0.164E+03   -.400E+02 -.781E+01 0.998E+01
   0.151E+03 0.200E+03 -.631E+02   -.158E+03 -.199E+03 0.364E+02   0.678E+01 -.955E+00 0.267E+02
   0.236E+03 0.176E+03 -.824E+02   -.251E+03 -.191E+03 0.601E+02   0.146E+02 0.159E+02 0.224E+02
   -.239E+03 -.303E+02 -.624E+02   0.244E+03 0.343E+02 0.369E+02   -.548E+01 -.396E+01 0.256E+02
   -.363E+03 -.510E+02 -.360E+02   0.383E+03 0.662E+02 0.972E+01   -.207E+02 -.153E+02 0.264E+02
   0.365E+02 -.126E+03 -.320E+02   -.378E+02 0.126E+03 0.395E+01   0.135E+01 -.484E+00 0.281E+02
   0.346E+03 0.554E+02 0.642E+01   -.363E+03 -.679E+02 0.214E+02   0.173E+02 0.125E+02 -.279E+02
   -.751E+02 0.351E+03 0.200E+02   0.781E+02 -.372E+03 0.586E+01   -.304E+01 0.212E+02 -.259E+02
   0.192E+03 0.319E+02 0.214E+03   -.193E+03 -.316E+02 -.211E+03   0.101E+01 -.349E+00 -.320E+01
   0.327E+03 0.318E+02 0.252E+02   -.358E+03 -.427E+02 -.290E+02   0.311E+02 0.109E+02 0.373E+01
   -.246E+03 0.277E+03 -.886E+02   0.256E+03 -.288E+03 0.968E+02   -.100E+02 0.108E+02 -.828E+01
   -.132E+03 0.496E+03 -.312E+02   0.137E+03 -.523E+03 0.367E+02   -.506E+01 0.277E+02 -.550E+01
   -.231E+02 -.315E+03 -.363E+02   0.373E+02 0.312E+03 0.606E+02   -.142E+02 0.335E+01 -.244E+02
   -.261E+03 -.254E+03 0.110E+03   0.281E+03 0.267E+03 -.899E+02   -.202E+02 -.130E+02 -.205E+02
   0.240E+00 -.291E+02 -.101E+03   -.761E+01 0.191E+02 0.105E+03   0.738E+01 0.101E+02 -.331E+01
 -----------------------------------------------------------------------------------------------
   0.228E+02 -.181E+02 0.305E+02   -.394E-12 0.309E-12 0.412E-12   -.230E+02 0.184E+02 -.305E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.81715      8.67562      8.56390         0.003348     -0.005171      0.008993
     -1.37756      5.14487      7.70964        -0.001932     -0.001092     -0.002686
     12.16086      2.86884      1.59442         0.008519      0.008676     -0.002984
      2.68848      7.61143      6.12000        -0.000966      0.009821     -0.007655
      3.95163      3.92126      6.17678        -0.004627     -0.003563     -0.006753
     -1.20428     10.36905     10.77056        -0.008792     -0.000513      0.003370
      8.51223      6.60861      3.25990        -0.002054      0.007523     -0.003744
      8.41605      1.47541      3.30369        -0.003453      0.000344     -0.002564
      8.62487      9.00596     12.87261        -0.001571      0.003307      0.007385
     -3.66198     11.43140     12.55330        -0.000890      0.002541     -0.012037
      5.62174      8.68602     12.94367         0.004746     -0.001654     -0.016786
     -5.18085      9.09485      1.76739         0.014363     -0.000871      0.002321
      1.66345      2.80037      1.55775         0.007971      0.007141     -0.004372
     -1.24914      2.57308     12.54729         0.010731     -0.006118     -0.002626
      9.96162      4.12572      3.49290        -0.009926     -0.004241      0.008288
      5.45490      1.45457      2.90821         0.010543      0.004346     -0.001824
      1.82177      5.10958     10.76844         0.003656      0.007496      0.014215
      8.49755      1.29566      6.23562         0.008946     -0.009974     -0.003401
     -1.37655     10.43776      7.79415        -0.008473     -0.009237     -0.003174
      5.54651      6.68636      3.20316        -0.001954      0.007415     -0.015025
      1.90872     10.29926     10.98909        -0.003361     -0.008611      0.011804
     -2.66851      7.74781     10.77829        -0.001950     -0.006323     -0.000117
      8.42065      6.44911      6.48118         0.000246      0.000149      0.006040
     -1.23243      5.08764     10.86466         0.000234      0.012911     -0.009473
      5.43667      1.38381      6.15601        -0.010234     -0.004031     -0.005483
      5.44354      6.46177      6.44658        -0.007559     -0.005425     -0.003485
     -2.95771      7.68697      7.65533         0.006798      0.004360      0.003765
      3.88408      4.14672      3.00360         0.008851     -0.000012     -0.006411
      3.56551      7.72635     11.23983         0.003599     -0.008883      0.007293
     10.08453      3.99240      6.57609         0.004632      0.013783     -0.004007
      3.04206      0.11888      1.77365        -0.010278     -0.000821      0.006722
      1.57270      5.14224      7.61448        -0.012157     -0.009496     -0.008651
      1.77027     10.26680      7.75740        -0.001991      0.001466     -0.001382
      1.99951      2.64425     12.57834         0.005013     -0.018775     -0.007930
      5.39585      9.32682      1.94222        -0.004212      0.003670     -0.001207
      4.29450     11.52690     12.52762         0.004812     -0.012465      0.009023
     10.76590      0.27784      1.53587        -0.010761     -0.012833     -0.001694
     12.02274      1.11267      1.49186         0.005231     -0.014147     -0.001893
     -1.29598      8.75346     10.55269         0.007736      0.000350     -0.001499
      0.19204      5.41640     11.29529         0.008332     -0.002243      0.005719
     -1.92604      6.56182      7.15601        -0.004756     -0.000211     -0.003316
      1.96896      6.61344      7.43667        -0.002337      0.006849     -0.001699
      6.83157      1.78083      6.62905        -0.003522      0.007894      0.003920
      5.13984     10.29871     12.36015        -0.000754      0.003568     -0.003447
      6.78671      9.83744      2.16174         0.010910      0.002430      0.014022
     -5.07640     10.43791     12.40641         0.000111     -0.009371     -0.017320
      8.63257      3.01403      3.64058         0.000453     -0.005279     -0.000115
      4.93747      5.02733      6.86449        -0.004312     -0.002984      0.008040
      4.79353      3.05011      2.49218         0.000230      0.009336     -0.006252
      2.44672      8.73500     11.53889        -0.001179     -0.008882      0.001283
      0.32548      9.91994      7.54281         0.003055     -0.002204      0.007301
      9.07877      4.96146      7.19851        -0.011955      0.008286      0.003121
      0.47891      2.46331     12.49657        -0.007057     -0.007412     -0.007949
      2.27440      1.34947      2.28243         0.001868      0.010023      0.009936
      7.06395      6.45837      2.51619        -0.002718      0.006696     -0.000689
     11.26313      3.24848      2.81785        -0.001814      0.001558      0.006966
     -2.21515     10.85383     11.89371         0.009908     -0.005143      0.007573
     -1.65482      3.68141     11.23804        -0.001163     -0.003597     -0.008932
     11.40034      4.07456      7.46894        -0.004840     -0.000295      0.006223
      4.35145      7.45771      6.96529        -0.006174      0.002107      0.009593
      4.98907      0.05151      6.70428         0.009032      0.003725     -0.003994
      4.40023      7.49752     12.49028        -0.007253      0.002643      0.001150
      4.91890      8.32908      2.97996         0.004149     -0.007675      0.008697
      4.47786      0.18406      2.30114         0.007778      0.001411     -0.016641
     -4.21423      7.54964      6.81766        -0.017348      0.004917     -0.000370
      2.44130      3.81433     11.68546        -0.003182     -0.008731     -0.001143
      2.44514      4.01910      2.57688        -0.002224     -0.000870     -0.010264
      3.02361     11.47578     11.70859        -0.006898     -0.000810     -0.003895
      8.95730      8.14136      3.15584         0.010188     -0.000796      0.004568
      2.18947     11.61594      7.24843        -0.007967     -0.006867      0.007543
      2.43028      4.21942      6.70902         0.001560     -0.001063     -0.003013
     -3.95802      8.16191     11.75657         0.001931     -0.005371      0.009293
      9.60676      0.91183      2.22941        -0.000822      0.005918      0.004105
     -0.00957      2.94154      1.65670        -0.005148     -0.001680      0.003183
      0.31802     10.76129     11.16519         0.003737     -0.001626     -0.007330
     -2.20101      6.12224     11.33220         0.007441     -0.014251      0.005612
      0.13167      4.93319      7.07486        -0.002782     -0.000064     -0.000022
      2.64665      9.14665      7.03340         0.000983     -0.004985     -0.000231
      4.42524      2.47878      6.72310        -0.002672     -0.000501     -0.000857
      7.19652      8.35846     12.49080         0.002996     -0.000330     -0.003937
      4.37333     10.57103      2.17026         0.016172      0.011477     -0.004510
      2.68422      1.41115     12.04035        -0.001676      0.011472     -0.001206
      9.60287      5.58333      2.69360        -0.000131      0.004458     -0.002157
      6.75731      6.71665      7.13206        -0.012324      0.001737      0.011580
      7.07946      1.19052      2.49822         0.005811      0.003667      0.000755
     -2.29363      9.01109      7.35644        -0.002532      0.000536     -0.000177
      2.90403      6.43481     10.76352         0.005833      0.005770      0.006506
      4.37680      5.52537      2.64805         0.004026      0.006504     -0.006613
     11.74366      1.17274     12.39434        -0.004709     -0.000168     -0.005074
     -4.31096     10.51974      2.23079         0.011263      0.001735      0.021861
      9.60757      2.55849      6.71213        -0.008465     -0.004163      0.005953
     11.85361      3.27416     14.25481         0.000484      0.002966     -0.007430
     -1.55570     11.07359      9.34029        -0.008791     -0.003362     -0.002766
     -1.19252      5.12408      9.28825         0.009627      0.006453      0.022432
      4.53832      8.23203     10.15842        -0.006850      0.003433     -0.008274
      5.30003      1.44804      4.66471         0.001366     -0.002074     -0.007512
      5.10175      8.83664      0.55276         0.020777      0.015096      0.015050
      3.07473      0.12904      0.26601        -0.019393     -0.001218     -0.009153
     10.51396      4.38898      5.19339        -0.001371     -0.003724      0.011038
      5.43185      6.52593      4.95748         0.002414     -0.002685     -0.002236
     -3.24254      7.40745      9.10534        -0.002730     -0.000175     -0.006736
      1.69470      4.68695      9.03596        -0.001031      0.003302     -0.014368
      3.91059      4.04408      4.59431         0.001111      0.000893     -0.000416
      3.78569     11.51839     14.07841         0.015153     -0.001446     -0.000450
      8.72441      8.82686      0.33324        -0.005019      0.015838      0.005409
      8.59680      0.62341      4.66326        -0.001076      0.004327     -0.001070
      2.29882     10.09376      9.20365         0.007075     -0.005588     -0.001361
      2.41011      2.97230     14.01554        -0.005794     -0.007398      0.000077
      8.24874      6.23751      4.83092        -0.007839      0.007169      0.004060
 -----------------------------------------------------------------------------------
    total drift:                               -0.194781      0.227565      0.019177


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.53043358 eV

  energy  without entropy=    -1001.50816632  energy(sigma->0) =    -1001.51929995
 
 d Force = 0.4938141E-02[-0.885E-04, 0.996E-02]  d Energy = 0.5145194E-02-0.207E-03
 d Force =-0.9991106E+00[-0.104E+01,-0.957E+00]  d Ewald  =-0.1260201E+01 0.261E+00


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


    POTLOK:  cpu time      2.3056: real time      2.3133


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


 stress matrix after NEB project (eV)
      0.10468      0.04600     -0.04463
      0.04908      0.08038      0.02258
     -0.04355      0.02205     -0.02495
  FORCES: max atom, RMS     0.029767    0.012285
  FORCE total and by dimension    0.128263    0.022432
  Stress total and by dimension    0.165681    0.104677


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    637.8174: real time    639.4371
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55826. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7178. kBytes
   fftplans  :       1624. kBytes
   grid      :       6607. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     1634.313
                            User time (sec):     1613.208
                          System time (sec):       21.104
                         Elapsed time (sec):     1639.723
  
                   Maximum memory used (kb):      363420.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      2095479
                          Major page faults:            0
                 Voluntary context switches:        25321
