 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.14  05:10:12
 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  0.519  0.632  0.607-  42 1.86  95 1.86  87 2.16  78 2.18  60 2.29
   2  0.106  0.438  0.550-  94 1.59  59 1.61  41 1.62  77 1.65
   3  0.999  0.232  0.102-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.666  0.779  0.440-  78 1.69  60 1.72
   5  0.445  0.334  0.438- 103 1.59  79 1.61  71 1.63  48 1.65
   6  0.337  0.890  0.773-  57 1.58  75 1.62  93 1.63  39 1.64
   7  0.889  0.557  0.222-  69 1.60  83 1.60 109 1.63  55 1.64
   8  0.668  0.117  0.224-  47 1.59  85 1.59 106 1.62  73 1.71
   9  0.989  0.763  0.904-  72 1.60 105 1.61  80 1.62  46 1.63
  10  0.199  0.987  0.898-  57 1.68  46 1.73  98 1.75  82 1.78
  11  0.756  0.739  0.906-  80 1.66  97 1.76  62 1.78  44 1.78
  12  0.998  0.778  0.123- 105 1.70  69 1.70  90 1.73  45 1.84
  13  0.236  0.239  0.110-  74 1.68  54 1.73 108 1.75  67 1.77
  14  0.007  0.227  0.893-  92 1.71  53 1.73  58 1.76  89 1.77
  15  0.892  0.344  0.237-  83 1.70  56 1.71  47 1.74  99 1.81
  16  0.450  0.114  0.206-  85 1.70  64 1.71  96 1.76  49 1.78
  17  0.329  0.436  0.762-  66 1.71  40 1.73  87 1.77 102 1.78
  18  0.666  0.098  0.433- 106 1.71  91 1.74  70 1.76  43 1.77
  19  0.335  0.895  0.555-  93 1.68  86 1.76  61 1.77  51 1.80
  20  0.678  0.564  0.218-  55 1.68  88 1.74  63 1.77 100 1.78
  21  0.557  0.893  0.787-  75 1.67  50 1.77  68 1.77 107 1.78
  22  0.121  0.670  0.768-  72 1.67  39 1.72  76 1.78 101 1.81
  23  0.878  0.544  0.448- 109 1.67  65 1.75  52 1.77  84 1.81
  24  0.109  0.438  0.773-  76 1.49  58 1.51  40 1.53  94 1.58
  25  0.449  0.114  0.436-  96 1.50  61 1.51  43 1.52  79 1.59
  26  0.664  0.554  0.449- 100 1.49  84 1.50  48 1.57  60 1.58
  27  0.105  0.661  0.545- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.450  0.348  0.214-  67 1.51  88 1.51  49 1.51 103 1.59
  29  0.567  0.672  0.783-  62 1.51  50 1.52  95 1.53  87 1.59
  30  0.891  0.332  0.454-  99 1.50  91 1.51  52 1.53  59 1.58
  31  0.224  0.007  0.121-  90 1.50  98 1.51  64 1.53  54 1.54
  32  0.312  0.424  0.542-  42 1.51 102 1.51  77 1.56  71 1.56
  33  0.556  0.887  0.557- 107 1.50  51 1.51  70 1.51  78 1.62
  34  0.248  0.235  0.894-  82 1.51 108 1.53  53 1.53  66 1.55
  35  0.771  0.786  0.123-  45 1.50  97 1.51  63 1.52  81 1.63
  36  0.783  0.985  0.883-  89 1.50  44 1.50  68 1.51 104 1.63
  37  0.790  0.012  0.097-  73 1.50  38 1.51  81 1.56 104 1.56
  38  0.916  0.082  0.098-  37 1.51   3 1.76
  39  0.264  0.751  0.760-   6 1.64  22 1.72
  40  0.226  0.465  0.802-  24 1.53  17 1.73
  41  0.131  0.561  0.510-  27 1.61   2 1.62
  42  0.401  0.546  0.527-  32 1.51   1 1.86
  43  0.564  0.136  0.466-  25 1.52  18 1.77
  44  0.785  0.876  0.865-  36 1.50  11 1.78
  45  0.893  0.826  0.132-  35 1.50  12 1.84
  46  0.056  0.902  0.897-   9 1.63  10 1.73
  47  0.749  0.249  0.245-   8 1.59  15 1.74
  48  0.558  0.442  0.484-  26 1.57   5 1.65
  49  0.468  0.251  0.178-  28 1.51  16 1.78
  50  0.531  0.756  0.823-  29 1.52  21 1.77
  51  0.443  0.860  0.523-  33 1.51  19 1.80
  52  0.859  0.416  0.499-  30 1.53  23 1.77
  53  0.133  0.226  0.887-  34 1.53  14 1.73
  54  0.217  0.113  0.157-  31 1.54  13 1.73
  55  0.777  0.541  0.169-   7 1.64  20 1.68
  56  0.951  0.268  0.189-   3 1.56  15 1.71
  57  0.273  0.937  0.837-   6 1.58  10 1.68
  58  0.020  0.319  0.801-  24 1.51  14 1.76
  59  0.986  0.335  0.518-  30 1.58   2 1.61
  60  0.643  0.653  0.489-  26 1.58   4 1.72   1 2.29
  61  0.355  0.006  0.477-  25 1.51  19 1.77
  62  0.624  0.641  0.857-  29 1.51  11 1.78
  63  0.697  0.702  0.199-  35 1.52  20 1.77
  64  0.323  0.007  0.169-  31 1.53  16 1.71
  65  0.010  0.650  0.486-  27 1.52  23 1.75
  66  0.333  0.336  0.832-  34 1.55  17 1.71
  67  0.341  0.339  0.186-  28 1.51  13 1.77
  68  0.691  0.990  0.830-  36 1.51  21 1.77
  69  0.982  0.689  0.214-   7 1.60  12 1.70
  70  0.652  0.992  0.512-  33 1.51  18 1.76
  71  0.336  0.341  0.479-  32 1.56   5 1.63
  72  0.041  0.709  0.830-   9 1.60  22 1.67
  73  0.729  0.065  0.145-  37 1.50   8 1.71
  74  0.121  0.253  0.117-   3 1.57  13 1.68
  75  0.457  0.925  0.818-   6 1.62  21 1.67
  76  0.083  0.529  0.806-  24 1.49  22 1.78
  77  0.199  0.406  0.506-  32 1.56   2 1.65
  78  0.574  0.782  0.519-  33 1.62   4 1.69   1 2.18
  79  0.436  0.218  0.477-  25 1.59   5 1.61
  80  0.859  0.712  0.879-   9 1.62  11 1.66
  81  0.753  0.895  0.147-  37 1.56  35 1.63
  82  0.241  0.126  0.855-  34 1.51  10 1.78
  83  0.928  0.470  0.182-   7 1.60  15 1.70
  84  0.765  0.564  0.495-  26 1.50  23 1.81
  85  0.556  0.091  0.173-   8 1.59  16 1.70
  86  0.210  0.772  0.524-  27 1.51  19 1.76
  87  0.459  0.562  0.746-  29 1.59  17 1.77   1 2.16
  88  0.544  0.464  0.185-  28 1.51  20 1.74
  89  0.895  0.089  0.867-  36 1.50  14 1.77
  90  0.118  0.903  0.153-  31 1.50  12 1.73
  91  0.797  0.210  0.462-  30 1.51  18 1.74
  92  0.979  0.268  1.000-   3 1.60  14 1.71
  93  0.356  0.944  0.667-   6 1.63  19 1.68
  94  0.114  0.438  0.661-  24 1.58   2 1.59
  95  0.635  0.714  0.691-  29 1.53   1 1.86
  96  0.441  0.118  0.331-  25 1.50  16 1.76
  97  0.723  0.745  0.027-  35 1.51  11 1.76
  98  0.244  0.014  0.016-  31 1.51  10 1.75
  99  0.941  0.367  0.357-  30 1.50  15 1.81
 100  0.664  0.559  0.344-  26 1.49  20 1.78
 101  0.073  0.640  0.648-  27 1.50  22 1.81
 102  0.300  0.384  0.644-  32 1.51  17 1.78
 103  0.449  0.344  0.326-   5 1.59  28 1.59
 104  0.746  0.983  0.994-  37 1.56  36 1.63
 105  0.998  0.730  0.012-   9 1.61  12 1.70
 106  0.649  0.044  0.320-   8 1.62  18 1.71
 107  0.568  0.888  0.662-  33 1.50  21 1.78
 108  0.290  0.262  0.995-  34 1.53  13 1.75
 109  0.853  0.527  0.333-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.7427967520
 B/A-ratio  =     0.9969395906
 C/A-ratio  =     1.0301950944
 COS(alpha) =     0.0037006654
 COS(beta)  =     0.0208794164
 COS(gamma) =     0.5220773645
  
  Lattice vectors:
  
 A1 = (  13.7410785994,   0.1618828809,   0.1449669754)
 A2 = (   7.0147786426,  11.7686965037,   0.0298248002)
 A3 = (   0.1470258565,  -0.0625179428,  14.1568603161)


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 :    2273.0065

  direct lattice vectors                    reciprocal lattice vectors
    13.741078599  0.161882881  0.144966975     0.072287007  0.041885651 -0.000565765
    -6.726299957 11.606813623 -0.115142175    -0.001012235  0.085573540  0.000388413
     0.147025857 -0.062517943 14.156860316    -0.000748455  0.000267085  0.070646084

  length of vectors
    13.742796752 13.415457178 14.157761797     0.083547228  0.085580408  0.070650553

  position of ions in fractional coordinates (direct lattice)
     0.519239511  0.632459562  0.607425252
     0.105589644  0.437728977  0.549560221
     0.998992604  0.232109917  0.101808073
     0.666063798  0.779043012  0.439832381
     0.444739121  0.334112370  0.438193192
     0.337006871  0.889961109  0.772586424
     0.889149448  0.557356522  0.221645203
     0.668369644  0.116591463  0.224391239
     0.989347527  0.762644091  0.904284094
     0.199295261  0.987292393  0.898168863
     0.755629399  0.739137765  0.906077229
     0.998265707  0.778492363  0.123388201
     0.235918337  0.239297990  0.110354529
     0.007012440  0.226888092  0.892509964
     0.891594702  0.343726548  0.236513580
     0.449565476  0.114242218  0.206375993
     0.329445617  0.435512942  0.761685538
     0.666055720  0.098007047  0.432665219
     0.335437958  0.895069654  0.554893347
     0.678071550  0.563857444  0.218361334
     0.556744545  0.892735832  0.787189838
     0.121244204  0.669623270  0.768130756
     0.877746955  0.543703464  0.448483038
     0.109199597  0.438466949  0.772699771
     0.449430915  0.114060855  0.435797635
     0.663628549  0.553606911  0.448770996
     0.105445838  0.660593164  0.545170060
     0.449715817  0.347656063  0.213818202
     0.566513611  0.672178151  0.783255173
     0.891095868  0.331648247  0.454100873
     0.223781461  0.007271637  0.121325633
     0.312437374  0.423644042  0.542333863
     0.556425479  0.887158161  0.557096662
     0.247840449  0.234927059  0.893568251
     0.771282592  0.786151506  0.123459858
     0.782772173  0.985459878  0.883232785
     0.789950762  0.011641223  0.096902268
     0.915699646  0.081905254  0.097541405
     0.263945019  0.750987044  0.759750683
     0.225974341  0.464836704  0.801650914
     0.131131174  0.561029764  0.510263210
     0.401267055  0.545975390  0.526734397
     0.563951830  0.136248290  0.466489573
     0.785322563  0.876003246  0.865325814
     0.893203921  0.825521938  0.131596798
     0.055651536  0.902026682  0.896932328
     0.748745965  0.248728914  0.244939236
     0.557638521  0.441854144  0.483607213
     0.468171137  0.251342669  0.177947427
     0.531125384  0.755915122  0.822961544
     0.442761024  0.860246674  0.522605361
     0.858596234  0.415622933  0.499371562
     0.132716563  0.226264680  0.887300151
     0.216905845  0.112573948  0.156838170
     0.777230385  0.540818084  0.168986328
     0.950878419  0.267871702  0.188993447
     0.272674117  0.936591275  0.837377322
     0.019558525  0.319483529  0.800782406
     0.986022963  0.334531555  0.517663818
     0.643065612  0.652795202  0.488528922
     0.355375351  0.005800336  0.477162339
     0.624224511  0.640722055  0.857435966
     0.697355539  0.702249143  0.198605913
     0.322871088  0.006854237  0.168762483
     0.009614468  0.650007692  0.486051842
     0.332953863  0.335709365  0.832306645
     0.340580979  0.339105649  0.186102746
     0.691237720  0.990424259  0.830004054
     0.981864653  0.689246467  0.213940873
     0.651937548  0.991923877  0.512005272
     0.336267111  0.340993475  0.479313301
     0.040856026  0.709389138  0.830130875
     0.728790888  0.064990303  0.145194017
     0.120652493  0.252892657  0.117333516
     0.457151583  0.924791638  0.817676904
     0.082963647  0.528796535  0.806141648
     0.199057891  0.405981263  0.505581327
     0.574138467  0.782403190  0.519050602
     0.435972555  0.217841297  0.477133012
     0.858619993  0.711818894  0.879087884
     0.753446840  0.895277766  0.146606725
     0.241458021  0.126463870  0.855181509
     0.928092110  0.469724093  0.182164168
     0.765266501  0.563807282  0.495330260
     0.556409726  0.090971567  0.173390530
     0.210351692  0.772093209  0.523610447
     0.458801552  0.561778836  0.746008010
     0.543575937  0.463607118  0.185453902
     0.894572648  0.089448273  0.866719586
     0.118161686  0.903264086  0.152943479
     0.796743057  0.210010064  0.461887592
     0.979132343  0.267608816  0.999874578
     0.356197329  0.943888890  0.666792551
     0.114168265  0.438376932  0.661426355
     0.635168025  0.713835940  0.691239946
     0.441382043  0.118300327  0.330698480
     0.723200975  0.744755764  0.026516873
     0.243877110  0.013938559  0.015652955
     0.940782219  0.366885728  0.356750408
     0.663761601  0.559284649  0.343815407
     0.072781985  0.640195606  0.647833905
     0.299716257  0.383889770  0.643594809
     0.449029259  0.343743219  0.326328400
     0.745920129  0.983229948  0.993535542
     0.998196017  0.729811615  0.011740161
     0.649001539  0.044453202  0.319843245
     0.567880311  0.887515372  0.661948796
     0.289710190  0.261694818  0.994961243
     0.853213959  0.527100578  0.332575352

  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)
     0.072287007  0.041885651 -0.000565765     1.000000000  0.000000000 -0.000000000
    -0.001012235  0.085573540  0.000388413    -0.000000000  1.000000000 -0.000000000
    -0.000748455  0.000267085  0.070646084     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.083547228  0.085580408  0.070650553

  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 =   2767   max aug-charges    IRDMAX=  10010
   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  10.16,  9.91, 10.57 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.32, 19.83, 21.14 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.  27.45 26.79 28.28*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=  -0.432E-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.               =      20.85       140.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.141719  2.157537 17.735511  1.303523
  Thomas-Fermi vector in A             =   2.278419
 
 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 :     2273.01
      direct lattice vectors                 reciprocal lattice vectors
    13.741078599  0.161882881  0.144966975     0.072287007  0.041885651 -0.000565765
    -6.726299957 11.606813623 -0.115142175    -0.001012235  0.085573540  0.000388413
     0.147025857 -0.062517943 14.156860316    -0.000748455  0.000267085  0.070646084

  length of vectors
    13.742796752 13.415457178 14.157761797     0.083547228  0.085580408  0.070650553


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2273.37
      direct lattice vectors                 reciprocal lattice vectors
    13.740570418  0.161990537  0.144740707     0.072289343  0.041883775 -0.000563680
    -6.726000943 11.607196206 -0.115304700    -0.001012924  0.085570375  0.000390752
     0.146860591 -0.062918281 14.159091612    -0.000747223  0.000268688  0.070634944

  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) 
   0.51923951  0.63245956  0.60742525
   0.10558964  0.43772898  0.54956022
   0.99899260  0.23210992  0.10180807
   0.66606380  0.77904301  0.43983238
   0.44473912  0.33411237  0.43819319
   0.33700687  0.88996111  0.77258642
   0.88914945  0.55735652  0.22164520
   0.66836964  0.11659146  0.22439124
   0.98934753  0.76264409  0.90428409
   0.19929526  0.98729239  0.89816886
   0.75562940  0.73913776  0.90607723
   0.99826571  0.77849236  0.12338820
   0.23591834  0.23929799  0.11035453
   0.00701244  0.22688809  0.89250996
   0.89159470  0.34372655  0.23651358
   0.44956548  0.11424222  0.20637599
   0.32944562  0.43551294  0.76168554
   0.66605572  0.09800705  0.43266522
   0.33543796  0.89506965  0.55489335
   0.67807155  0.56385744  0.21836133
   0.55674454  0.89273583  0.78718984
   0.12124420  0.66962327  0.76813076
   0.87774695  0.54370346  0.44848304
   0.10919960  0.43846695  0.77269977
   0.44943091  0.11406085  0.43579763
   0.66362855  0.55360691  0.44877100
   0.10544584  0.66059316  0.54517006
   0.44971582  0.34765606  0.21381820
   0.56651361  0.67217815  0.78325517
   0.89109587  0.33164825  0.45410087
   0.22378146  0.00727164  0.12132563
   0.31243737  0.42364404  0.54233386
   0.55642548  0.88715816  0.55709666
   0.24784045  0.23492706  0.89356825
   0.77128259  0.78615151  0.12345986
   0.78277217  0.98545988  0.88323279
   0.78995076  0.01164122  0.09690227
   0.91569965  0.08190525  0.09754140
   0.26394502  0.75098704  0.75975068
   0.22597434  0.46483670  0.80165091
   0.13113117  0.56102976  0.51026321
   0.40126706  0.54597539  0.52673440
   0.56395183  0.13624829  0.46648957
   0.78532256  0.87600325  0.86532581
   0.89320392  0.82552194  0.13159680
   0.05565154  0.90202668  0.89693233
   0.74874596  0.24872891  0.24493924
   0.55763852  0.44185414  0.48360721
   0.46817114  0.25134267  0.17794743
   0.53112538  0.75591512  0.82296154
   0.44276102  0.86024667  0.52260536
   0.85859623  0.41562293  0.49937156
   0.13271656  0.22626468  0.88730015
   0.21690585  0.11257395  0.15683817
   0.77723038  0.54081808  0.16898633
   0.95087842  0.26787170  0.18899345
   0.27267412  0.93659127  0.83737732
   0.01955852  0.31948353  0.80078241
   0.98602296  0.33453155  0.51766382
   0.64306561  0.65279520  0.48852892
   0.35537535  0.00580034  0.47716234
   0.62422451  0.64072205  0.85743597
   0.69735554  0.70224914  0.19860591
   0.32287109  0.00685424  0.16876248
   0.00961447  0.65000769  0.48605184
   0.33295386  0.33570937  0.83230665
   0.34058098  0.33910565  0.18610275
   0.69123772  0.99042426  0.83000405
   0.98186465  0.68924647  0.21394087
   0.65193755  0.99192388  0.51200527
   0.33626711  0.34099348  0.47931330
   0.04085603  0.70938914  0.83013088
   0.72879089  0.06499030  0.14519402
   0.12065249  0.25289266  0.11733352
   0.45715158  0.92479164  0.81767690
   0.08296365  0.52879653  0.80614165
   0.19905789  0.40598126  0.50558133
   0.57413847  0.78240319  0.51905060
   0.43597255  0.21784130  0.47713301
   0.85861999  0.71181889  0.87908788
   0.75344684  0.89527777  0.14660673
   0.24145802  0.12646387  0.85518151
   0.92809211  0.46972409  0.18216417
   0.76526650  0.56380728  0.49533026
   0.55640973  0.09097157  0.17339053
   0.21035169  0.77209321  0.52361045
   0.45880155  0.56177884  0.74600801
   0.54357594  0.46360712  0.18545390
   0.89457265  0.08944827  0.86671959
   0.11816169  0.90326409  0.15294348
   0.79674306  0.21001006  0.46188759
   0.97913234  0.26760882  0.99987458
   0.35619733  0.94388889  0.66679255
   0.11416827  0.43837693  0.66142636
   0.63516802  0.71383594  0.69123995
   0.44138204  0.11830033  0.33069848
   0.72320098  0.74475576  0.02651687
   0.24387711  0.01393856  0.01565296
   0.94078222  0.36688573  0.35675041
   0.66376160  0.55928465  0.34381541
   0.07278199  0.64019561  0.64783390
   0.29971626  0.38388977  0.64359481
   0.44902926  0.34374322  0.32632840
   0.74592013  0.98322995  0.99353554
   0.99819602  0.72981161  0.01174016
   0.64900154  0.04445320  0.31984325
   0.56788031  0.88751537  0.66194880
   0.28971019  0.26169482  0.99496124
   0.85321396  0.52710058  0.33257535
 
 position of ions in cartesian coordinates  (Angst):
   2.97010542  7.38692128  8.60168425
  -1.41258124  5.06337444  7.74495322
  12.18096339  2.84941151  1.55937797
   3.97702475  9.12253395  6.23350213
   3.92828093  3.92258072  6.22944187
  -1.24171728 10.33586785 10.88378090
   8.50151288  6.59921454  3.20252224
   8.43288197  1.44742450  3.26014236
   8.59788235  8.95549227 12.85743383
  -3.77023888 11.43542961 12.63046337
   5.54471743  8.64471166 12.85164414
   8.49901566  9.18970392  1.80186778
   1.64840732  2.80877917  1.56892073
  -1.29853684  2.57878510 12.61003108
   9.97423862  4.11911756  3.43796408
   5.43942972  1.38586288  2.97365415
   1.70953490  5.06063015 10.78068859
   8.55671218  1.21832321  6.21045240
  -1.32964396 10.40851753  7.80111476
   5.55686493  6.64070493  3.12468511
   1.76119882 10.40273233 11.12205461
  -2.72512575  7.74379790 10.81479434
   8.47001592  6.42471874  6.41375284
  -1.33513314  5.05857410 10.90434702
   5.47253152  1.36939308  6.22154567
   5.46122685  6.50498609  6.38564902
  -2.91425413  7.65036870  7.65712042
   3.87257823  4.09461295  3.05215849
   3.37839495  7.84458787 11.09316378
  10.08061734  3.96524311  6.51963540
   3.04392544  0.11304190  1.74919370
   1.52340671  4.93383010  7.67425855
   1.76050195 10.35232665  7.86525363
   1.95678287  2.71101166 12.65899958
   5.32851566  9.24185300  1.76909527
   4.25749327 11.50954865 12.50381129
  10.79072029  0.25693888  1.48500826
  12.04612261  1.09279703  1.50419550
  -1.31277187  8.71179678 10.70747733
   0.09636350  5.38173679 11.32809652
  -1.89674882  6.50109519  7.17813649
   1.91889148  6.36906251  7.45221095
   6.90144558  1.64353869  6.67009419
   5.02614373 10.24063830 12.26327760
   6.74022524  9.71804654  1.89743016
  -5.17071766 10.42259024 12.60195200
   8.65156427  2.99284620  3.54747480
   4.76161400  5.18855670  6.87632289
   4.76873307  2.98195150  2.55810608
   2.33472042  8.80829618 11.64050956
   0.37457337 10.02372603  7.36358614
   9.07585436  4.93183027  7.14614582
   0.43220068  2.59222433 12.55457121
   2.24637339  1.33193298  2.23881824
   7.06712451  6.39243032  2.44271761
  11.29209660  3.25125238  2.78255647
  -2.42984126 10.86263053 11.78632136
  -1.76245110  3.66128870 11.30261398
  11.37496942  4.01010237  7.43291644
   4.51734516  7.65043173  6.93409473
   4.91438103  0.09502140  6.80597041
   4.39389460  7.48418760 12.15531900
   4.88807910  8.25134840  2.83187120
   4.41530579  0.12127247  2.43516333
  -4.16857137  7.51568760  6.80751852
   2.43943391  3.89838146 11.79246192
   2.42638561  3.97943554  2.64495821
   2.95849324 11.55567919 11.73641850
   8.88725573  8.14552722  3.09170766
   2.36162557 11.58660358  7.22868426
   2.39751985  3.98231792  6.79505635
  -4.08810756  8.18846332 11.67628901
   9.59857587  0.86323187  2.15365890
  -0.02588542  2.94747406  1.64944622
   0.18154953 10.75676972 11.53552708
  -2.29831045  6.10067490 11.36357491
   0.07885190  4.71276502  7.13955548
   2.70291712  9.14170121  7.34127038
   4.59561813  2.56919045  6.79282430
   7.13970606  8.34598635 12.48763554
   4.35282043 10.50412676  2.08163161
   2.59299351  1.45346630 12.12712728
   9.62026433  5.59085369  2.65933033
   6.79607659  6.63692256  7.05834168
   7.05926062  1.13512321  2.52485188
  -2.22588712  8.96285927  7.35427351
   2.63541769  6.54809547 10.56295782
   4.37822566  5.45740286  2.65086481
  11.81816735  1.12883990 12.38941234
  -4.42946952 10.49358455  2.07832523
   9.60342770  2.53765047  6.63019854
  11.80132473  3.20208032 14.26621353
  -1.35630856 10.97151818  9.38264444
  -1.28261286  5.06529022  9.32979547
   4.02804924  8.34496865  9.79567312
   5.31796309  1.42386746  4.73201665
   4.93200945  8.75965743  0.39448313
   3.25968099  0.20028319  0.25534591
  10.51203050  4.38836750  5.14460403
   5.40943377  6.57746969  4.89917295
  -3.21079636  7.40191200  9.10813157
   1.63089198  4.46401972  9.11052887
   3.90600506  4.04205224  4.64530064
   3.78232298 11.47080465 14.06026644
   8.80908421  8.63164427  0.22687718
   8.66600082  0.60102632  4.61694150
   1.93091697 10.35177194  9.35125008
   2.36697768  3.02213917 14.09739363
   8.22754065  6.23528698  4.77121915
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75853

 maximum and minimum number of plane-waves per node :      1899     1893

 maximum number of plane-waves:     75853
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   28
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -28


 real space projection operators:
  total allocation   :      45114.80 KBytes
  max/ min on nodes  :       1729.37        984.52


 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    55850. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7202. kBytes
   fftplans  :       1624. kBytes
   grid      :       6607. kBytes
   one-center:        484. kBytes
   wavefun   :       9933. kBytes
 
     INWAV:  cpu time      2.8784: real time      2.8915
 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          407
 Maximum index for augmentation-charges          351 (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      0.0034: real time      0.0035


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




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


    POTLOK:  cpu time      0.5378: real time      0.5396
    SETDIJ:  cpu time      1.7923: real time      1.7968
    TRIAL :  cpu time      3.1327: real time      3.1438
    CORREC:  cpu time      0.0009: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      5.4718: real time      5.4895

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1001508E+04  (-0.2853073E-03)
 number of electron     770.9999956 magnetization       0.7792334
 augmentation part      163.9491969 magnetization       0.5332755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.64080444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40537232
  PAW double counting   =     84597.92079343   -92034.17996335
  entropy T*S    EENTRO =        -0.01317330
  eigenvalues    EBANDS =    -21688.17502087
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50766236 eV

  energy without entropy =    -1001.49448906  energy(sigma->0) =    -1001.50107571


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




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


    TRIAL :  cpu time      2.8910: real time      2.8979
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8937: real time      2.9008

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) :-0.1684346E-04  (-0.1684277E-04)
 number of electron     770.9999956 magnetization       0.7792334
 augmentation part      163.9491969 magnetization       0.5332755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.64080444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40537232
  PAW double counting   =     84597.92079343   -92034.17996335
  entropy T*S    EENTRO =        -0.01317331
  eigenvalues    EBANDS =    -21688.17503770
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50767920 eV

  energy without entropy =    -1001.49450589  energy(sigma->0) =    -1001.50109255


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




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


    TRIAL :  cpu time      3.6091: real time      3.6177
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.6111: real time      3.6197

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.2854678E-05  (-0.2854908E-05)
 number of electron     770.9999956 magnetization       0.7792334
 augmentation part      163.9491969 magnetization       0.5332755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.64080444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40537232
  PAW double counting   =     84597.92079343   -92034.17996335
  entropy T*S    EENTRO =        -0.01317332
  eigenvalues    EBANDS =    -21688.17504055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50768206 eV

  energy without entropy =    -1001.49450874  energy(sigma->0) =    -1001.50109540


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




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


    TRIAL :  cpu time      2.8495: real time      2.8562
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8512: real time      2.8581

 eigenvalue-minimisations  :  3130
 total energy-change (2. order) :-0.7679337E-06  (-0.7677876E-06)
 number of electron     770.9999956 magnetization       0.7792334
 augmentation part      163.9491969 magnetization       0.5332755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.64080444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40537232
  PAW double counting   =     84597.92079343   -92034.17996335
  entropy T*S    EENTRO =        -0.01317332
  eigenvalues    EBANDS =    -21688.17504132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50768283 eV

  energy without entropy =    -1001.49450951  energy(sigma->0) =    -1001.50109617


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




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


    TRIAL :  cpu time      2.1151: real time      2.1201
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1627: real time      0.1631
    --------------------------------------------
      LOOP:  cpu time      2.2793: real time      2.2850

 eigenvalue-minimisations  :  1960
 total energy-change (2. order) :-0.1648004E-06  (-0.1649257E-06)
 number of electron     770.9999956 magnetization       0.7828236
 augmentation part      163.9492877 magnetization       0.5346029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.64080444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40537232
  PAW double counting   =     84597.92079343   -92034.17996335
  entropy T*S    EENTRO =        -0.01317332
  eigenvalues    EBANDS =    -21688.17504148
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50768299 eV

  energy without entropy =    -1001.49450967  energy(sigma->0) =    -1001.50109633


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




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


    POTLOK:  cpu time      0.4530: real time      0.4541
    SETDIJ:  cpu time      1.7815: real time      1.7857
    TRIAL :  cpu time      2.0203: real time      2.0267
    CORREC:  cpu time      3.1900: real time      3.1982
    CHARGE:  cpu time      0.1672: real time      0.1676
    --------------------------------------------
      LOOP:  cpu time      7.6133: real time      7.6337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9449097E-05  (-0.1910359E-04)
 number of electron     770.9999956 magnetization       0.7817497
 augmentation part      163.9500888 magnetization       0.5342624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.14353917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.39308394
  PAW double counting   =     84597.34924494   -92033.63887238
  entropy T*S    EENTRO =        -0.01322011
  eigenvalues    EBANDS =    -21688.62957030
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50769244 eV

  energy without entropy =    -1001.49447233  energy(sigma->0) =    -1001.50108238


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




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


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8651: real time      1.8695
    TRIAL :  cpu time      1.9105: real time      1.9152
    CORREC:  cpu time      3.2707: real time      3.2815
    CHARGE:  cpu time      0.1884: real time      0.1889
    --------------------------------------------
      LOOP:  cpu time      7.6891: real time      7.7108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2012173E-04  (-0.2994668E-05)
 number of electron     770.9999956 magnetization       0.7811963
 augmentation part      163.9501242 magnetization       0.5340717

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.38530991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.39967614
  PAW double counting   =     84597.62079054   -92033.98969889
  entropy T*S    EENTRO =        -0.01324419
  eigenvalues    EBANDS =    -21688.31508419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771256 eV

  energy without entropy =    -1001.49446837  energy(sigma->0) =    -1001.50109047


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




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


    POTLOK:  cpu time      0.4969: real time      0.4981
    SETDIJ:  cpu time      1.8534: real time      1.8578
    TRIAL :  cpu time      1.8633: real time      1.8680
    CORREC:  cpu time      3.2616: real time      3.2696
    CHARGE:  cpu time      0.1510: real time      0.1513
    --------------------------------------------
      LOOP:  cpu time      7.6273: real time      7.6459

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2954403E-05  (-0.1589893E-05)
 number of electron     770.9999956 magnetization       0.7809140
 augmentation part      163.9500179 magnetization       0.5339675

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.44577221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40058177
  PAW double counting   =     84597.69606447   -92034.06744360
  entropy T*S    EENTRO =        -0.01325646
  eigenvalues    EBANDS =    -21688.25303560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771552 eV

  energy without entropy =    -1001.49445906  energy(sigma->0) =    -1001.50108729


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




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


    POTLOK:  cpu time      0.4536: real time      0.4546
    SETDIJ:  cpu time      1.8626: real time      1.8670
    TRIAL :  cpu time      1.9719: real time      1.9769
    CORREC:  cpu time      3.2696: real time      3.2775
    CHARGE:  cpu time      0.1658: real time      0.1661
    --------------------------------------------
      LOOP:  cpu time      7.7247: real time      7.7436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1503606E-05  (-0.8760665E-06)
 number of electron     770.9999956 magnetization       0.7807002
 augmentation part      163.9499755 magnetization       0.5338890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.45528593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40023071
  PAW double counting   =     84597.71171932   -92034.07152170
  entropy T*S    EENTRO =        -0.01326574
  eigenvalues    EBANDS =    -21688.25473681
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771702 eV

  energy without entropy =    -1001.49445127  energy(sigma->0) =    -1001.50108415


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




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


    POTLOK:  cpu time      0.4725: real time      0.4737
    SETDIJ:  cpu time      1.9005: real time      1.9050
    TRIAL :  cpu time      1.8736: real time      1.8783
    CORREC:  cpu time      3.2659: real time      3.2739
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.6631: real time      7.6821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6875052E-06  (-0.5644064E-06)
 number of electron     770.9999956 magnetization       0.7805355
 augmentation part      163.9499525 magnetization       0.5338284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.46872316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40021583
  PAW double counting   =     84597.72916384   -92034.08394315
  entropy T*S    EENTRO =        -0.01327290
  eigenvalues    EBANDS =    -21688.24629917
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771771 eV

  energy without entropy =    -1001.49444481  energy(sigma->0) =    -1001.50108126


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




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


    POTLOK:  cpu time      0.4528: real time      0.4539
    SETDIJ:  cpu time      1.8338: real time      1.8381
    TRIAL :  cpu time      1.8781: real time      1.8828
    CORREC:  cpu time      3.2536: real time      3.2616
    CHARGE:  cpu time      0.1616: real time      0.1620
    --------------------------------------------
      LOOP:  cpu time      7.5808: real time      7.5997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3612222E-06  (-0.3861158E-06)
 number of electron     770.9999956 magnetization       0.7804060
 augmentation part      163.9499383 magnetization       0.5337807

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.48060961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40026817
  PAW double counting   =     84597.74377339   -92034.09560034
  entropy T*S    EENTRO =        -0.01327852
  eigenvalues    EBANDS =    -21688.23741063
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771807 eV

  energy without entropy =    -1001.49443955  energy(sigma->0) =    -1001.50107881


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




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


    POTLOK:  cpu time      0.5042: real time      0.5054
    SETDIJ:  cpu time      1.8768: real time      1.8812
    TRIAL :  cpu time      1.8503: real time      1.8550
    CORREC:  cpu time      3.2628: real time      3.2708
    CHARGE:  cpu time      0.1517: real time      0.1520
    --------------------------------------------
      LOOP:  cpu time      7.6469: real time      7.6657

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1915323E-06  (-0.2753984E-06)
 number of electron     770.9999956 magnetization       0.7803022
 augmentation part      163.9499288 magnetization       0.5337424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.49052327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40033407
  PAW double counting   =     84597.75561362   -92034.10546645
  entropy T*S    EENTRO =        -0.01328302
  eigenvalues    EBANDS =    -21688.22953156
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771826 eV

  energy without entropy =    -1001.49443523  energy(sigma->0) =    -1001.50107675


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




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


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.8581: real time      1.8625
    TRIAL :  cpu time      1.8424: real time      1.8470
    CORREC:  cpu time      3.1961: real time      3.2039
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.5145: real time      7.5332

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9713403E-07  (-0.2027185E-06)
 number of electron     770.9999956 magnetization       0.7802177
 augmentation part      163.9499222 magnetization       0.5337112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.49874203
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40039906
  PAW double counting   =     84597.76524847   -92034.11368825
  entropy T*S    EENTRO =        -0.01328669
  eigenvalues    EBANDS =    -21688.22278644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771836 eV

  energy without entropy =    -1001.49443167  energy(sigma->0) =    -1001.50107501


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




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


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8834: real time      1.8878
    TRIAL :  cpu time      1.9793: real time      1.9843
    CORREC:  cpu time      3.3621: real time      3.3703
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.8287: real time      7.8483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4253525E-07  (-0.1532567E-06)
 number of electron     770.9999956 magnetization       0.7801478
 augmentation part      163.9499175 magnetization       0.5336854

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.50559348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40045908
  PAW double counting   =     84597.77317933   -92034.12056808
  entropy T*S    EENTRO =        -0.01328972
  eigenvalues    EBANDS =    -21688.21704240
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771840 eV

  energy without entropy =    -1001.49442868  energy(sigma->0) =    -1001.50107354


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




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


    POTLOK:  cpu time      0.4577: real time      0.4588
    SETDIJ:  cpu time      1.9183: real time      1.9228
    TRIAL :  cpu time      1.8809: real time      1.8859
    CORREC:  cpu time      3.3652: real time      3.3784
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.7739: real time      7.7983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1041917E-07  (-0.1184960E-06)
 number of electron     770.9999956 magnetization       0.7800893
 augmentation part      163.9499141 magnetization       0.5336638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.51136165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40051334
  PAW double counting   =     84597.77979678   -92034.12638440
  entropy T*S    EENTRO =        -0.01329226
  eigenvalues    EBANDS =    -21688.21212661
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771841 eV

  energy without entropy =    -1001.49442615  energy(sigma->0) =    -1001.50107228


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




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


    POTLOK:  cpu time      0.4728: real time      0.4740
    SETDIJ:  cpu time      1.8537: real time      1.8587
    TRIAL :  cpu time      1.9019: real time      1.9073
    CORREC:  cpu time      3.3069: real time      3.3157
    EDDIAG:  cpu time      0.4895: real time      0.4911
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      8.1753: real time      8.1979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8760253E-08  (-0.9339090E-07)
 number of electron     770.9999956 magnetization       0.7800397
 augmentation part      163.9499116 magnetization       0.5336454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.05300090
  Ewald energy   TEWEN  =     -5082.15470865
  -Hartree energ DENC   =    -64585.51626914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.40056213
  PAW double counting   =     84597.78539169   -92034.13135893
  entropy T*S    EENTRO =        -0.01329441
  eigenvalues    EBANDS =    -21688.20788575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771840 eV

  energy without entropy =    -1001.49442399  energy(sigma->0) =    -1001.50107120


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


  average scaling for gradient   0.5463


 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 -90.6305       2 -54.5437       3 -51.8864       4 -54.2432       5 -55.0182
       6 -50.6884       7 -50.6942       8 -52.1803       9 -50.4665      10-103.7845
      11-105.2327      12-103.9737      13-104.8527      14-105.4566      15-104.0367
      16-105.1979      17-106.3199      18-105.7534      19-105.4750      20-105.4806
      21-105.3909      22-104.2820      23-105.5700      24 -85.2493      25 -85.4939
      26 -86.4169      27 -85.2563      28 -85.3555      29 -85.1177      30 -85.1905
      31 -83.7945      32 -86.2402      33 -85.6950      34 -84.3812      35 -85.4115
      36 -85.5964      37 -86.3668      38-126.0989      39-122.8791      40-125.5052
      41-126.4325      42-125.9545      43-125.5922      44-125.4589      45-125.1175
      46-122.6037      47-123.5307      48-127.3184      49-125.3288      50-125.2677
      51-125.6713      52-125.3072      53-124.8182      54-124.2568      55-123.2218
      56-123.4112      57-122.5488      58-125.3221      59-126.3954      60-127.3766
      61-125.4406      62-125.3300      63-125.5169      64-124.2642      65-125.3375
      66-124.9727      67-125.1589      68-125.4910      69-122.6077      70-125.7691
      71-127.1883      72-122.6290      73-126.3482      74-123.7001      75-123.0346
      76-124.9187      77-127.0185      78-127.2098      79-126.7209      80-122.9245
      81-127.1225      82-124.2382      83-122.6470      84-126.1325      85-123.7137
      86-125.4007      87-126.3282      88-125.3806      89-125.6104      90-124.0163
      91-125.4845      92-123.7464      93-123.0695      94-126.5978      95-125.0790
      96-125.4540      97-125.4642      98-124.0197      99-124.9389     100-126.2176
     101-125.0072     102-126.2318     103-126.8031     104-127.1489     105-122.5898
     106-124.0112     107-125.7078     108-124.6230     109-123.3458
 
 
 
 E-fermi :  -1.0763     XC(G=0):  -6.7297     alpha+bet : -6.1870

 Fermi energy:        -1.0763313045

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9748      1.00000
      2    -140.4928      1.00000
      3    -140.1790      1.00000
      4    -138.1159      1.00000
      5    -137.8100      1.00000
      6    -136.6244      1.00000
      7    -136.6213      1.00000
      8    -136.3998      1.00000
      9    -118.5925      1.00000
     10    -107.1434      1.00000
     11    -106.5763      1.00000
     12    -106.3936      1.00000
     13    -106.3042      1.00000
     14    -106.2990      1.00000
     15    -106.2807      1.00000
     16    -106.2145      1.00000
     17    -106.0538      1.00000
     18    -106.0205      1.00000
     19    -105.6750      1.00000
     20    -105.1035      1.00000
     21    -104.8586      1.00000
     22    -104.7977      1.00000
     23    -104.6079      1.00000
     24     -95.2121      1.00000
     25     -95.1976      1.00000
     26     -95.1731      1.00000
     27     -94.7331      1.00000
     28     -94.7034      1.00000
     29     -94.6977      1.00000
     30     -94.4770      1.00000
     31     -94.3885      1.00000
     32     -94.2929      1.00000
     33     -92.4075      1.00000
     34     -92.2988      1.00000
     35     -92.2823      1.00000
     36     -92.1090      1.00000
     37     -91.9882      1.00000
     38     -91.9743      1.00000
     39     -90.8617      1.00000
     40     -90.8472      1.00000
     41     -90.8378      1.00000
     42     -90.8369      1.00000
     43     -90.8271      1.00000
     44     -90.8034      1.00000
     45     -90.6250      1.00000
     46     -90.6153      1.00000
     47     -90.6029      1.00000
     48     -75.1627      1.00000
     49     -74.4165      1.00000
     50     -73.7461      1.00000
     51     -66.9028      1.00000
     52     -66.8691      1.00000
     53     -66.8448      1.00000
     54     -66.3318      1.00000
     55     -66.3174      1.00000
     56     -66.2666      1.00000
     57     -66.1521      1.00000
     58     -66.1351      1.00000
     59     -66.0844      1.00000
     60     -66.0761      1.00000
     61     -66.0604      1.00000
     62     -66.0387      1.00000
     63     -66.0325      1.00000
     64     -66.0311      1.00000
     65     -66.0237      1.00000
     66     -65.9809      1.00000
     67     -65.9808      1.00000
     68     -65.9771      1.00000
     69     -65.9735      1.00000
     70     -65.9624      1.00000
     71     -65.8826      1.00000
     72     -65.8202      1.00000
     73     -65.8022      1.00000
     74     -65.7958      1.00000
     75     -65.7476      1.00000
     76     -65.7228      1.00000
     77     -65.7031      1.00000
     78     -65.4280      1.00000
     79     -65.4062      1.00000
     80     -65.3762      1.00000
     81     -64.8802      1.00000
     82     -64.8454      1.00000
     83     -64.7706      1.00000
     84     -64.6279      1.00000
     85     -64.5889      1.00000
     86     -64.5725      1.00000
     87     -64.5436      1.00000
     88     -64.5319      1.00000
     89     -64.4722      1.00000
     90     -64.3752      1.00000
     91     -64.3381      1.00000
     92     -64.2951      1.00000
     93     -25.9906      1.00000
     94     -25.9033      1.00000
     95     -25.6860      1.00000
     96     -25.1609      1.00000
     97     -25.0134      1.00000
     98     -24.9164      1.00000
     99     -24.9102      1.00000
    100     -24.7103      1.00000
    101     -24.6447      1.00000
    102     -24.5590      1.00000
    103     -24.4826      1.00000
    104     -24.2712      1.00000
    105     -24.0966      1.00000
    106     -23.8269      1.00000
    107     -23.6708      1.00000
    108     -23.4537      1.00000
    109     -23.2867      1.00000
    110     -23.2435      1.00000
    111     -23.1903      1.00000
    112     -23.1464      1.00000
    113     -23.0803      1.00000
    114     -23.0689      1.00000
    115     -22.9918      1.00000
    116     -22.9512      1.00000
    117     -22.9083      1.00000
    118     -22.8146      1.00000
    119     -22.6668      1.00000
    120     -22.6393      1.00000
    121     -22.5703      1.00000
    122     -22.4854      1.00000
    123     -22.4400      1.00000
    124     -22.3757      1.00000
    125     -22.2402      1.00000
    126     -22.2114      1.00000
    127     -22.1712      1.00000
    128     -22.1052      1.00000
    129     -22.0872      1.00000
    130     -22.0676      1.00000
    131     -22.0426      1.00000
    132     -21.9824      1.00000
    133     -21.9203      1.00000
    134     -21.9129      1.00000
    135     -21.9079      1.00000
    136     -21.8820      1.00000
    137     -21.8773      1.00000
    138     -21.7430      1.00000
    139     -21.7186      1.00000
    140     -21.6910      1.00000
    141     -21.4078      1.00000
    142     -21.2406      1.00000
    143     -21.0630      1.00000
    144     -20.9388      1.00000
    145     -20.8454      1.00000
    146     -20.7693      1.00000
    147     -20.7120      1.00000
    148     -20.6648      1.00000
    149     -20.4620      1.00000
    150     -20.2660      1.00000
    151     -20.0568      1.00000
    152     -20.0036      1.00000
    153     -19.9409      1.00000
    154     -19.8773      1.00000
    155     -19.6420      1.00000
    156     -19.4070      1.00000
    157     -19.2059      1.00000
    158     -19.0648      1.00000
    159     -19.0594      1.00000
    160     -18.9478      1.00000
    161     -18.8900      1.00000
    162     -18.8141      1.00000
    163     -18.6952      1.00000
    164     -18.5373      1.00000
    165     -14.4303      1.00000
    166     -14.3693      1.00000
    167     -13.7611      1.00000
    168     -13.3629      1.00000
    169     -12.8513      1.00000
    170     -12.6878      1.00000
    171     -12.5165      1.00000
    172     -12.4329      1.00000
    173     -12.1628      1.00000
    174     -12.0263      1.00000
    175     -11.7017      1.00000
    176     -11.4859      1.00000
    177     -11.2495      1.00000
    178     -11.0846      1.00000
    179     -10.9932      1.00000
    180     -10.8584      1.00000
    181     -10.8239      1.00000
    182     -10.5375      1.00000
    183     -10.4903      1.00000
    184     -10.4534      1.00000
    185     -10.1876      1.00000
    186     -10.1333      1.00000
    187     -10.1166      1.00000
    188     -10.0330      1.00000
    189      -9.9776      1.00000
    190      -9.8727      1.00000
    191      -9.8191      1.00000
    192      -9.7233      1.00000
    193      -9.6517      1.00000
    194      -9.4922      1.00000
    195      -9.4748      1.00000
    196      -9.3445      1.00000
    197      -9.2741      1.00000
    198      -9.2380      1.00000
    199      -9.1427      1.00000
    200      -9.1062      1.00000
    201      -8.9896      1.00000
    202      -8.9614      1.00000
    203      -8.9455      1.00000
    204      -8.9271      1.00000
    205      -8.8362      1.00000
    206      -8.7410      1.00000
    207      -8.7047      1.00000
    208      -8.6290      1.00000
    209      -8.5486      1.00000
    210      -8.5225      1.00000
    211      -8.4844      1.00000
    212      -8.4410      1.00000
    213      -8.3659      1.00000
    214      -8.3408      1.00000
    215      -8.2707      1.00000
    216      -8.0465      1.00000
    217      -8.0190      1.00000
    218      -7.9116      1.00000
    219      -7.9012      1.00000
    220      -7.8559      1.00000
    221      -7.8250      1.00000
    222      -7.7651      1.00000
    223      -7.6953      1.00000
    224      -7.6071      1.00000
    225      -7.6041      1.00000
    226      -7.5860      1.00000
    227      -7.5142      1.00000
    228      -7.4891      1.00000
    229      -7.4034      1.00000
    230      -7.3743      1.00000
    231      -7.3471      1.00000
    232      -7.2937      1.00000
    233      -7.1403      1.00000
    234      -7.1064      1.00000
    235      -6.9982      1.00000
    236      -6.9805      1.00000
    237      -6.9195      1.00000
    238      -6.9156      1.00000
    239      -6.7781      1.00000
    240      -6.7528      1.00000
    241      -6.7418      1.00000
    242      -6.6736      1.00000
    243      -6.5939      1.00000
    244      -6.5788      1.00000
    245      -6.5274      1.00000
    246      -6.4964      1.00000
    247      -6.4651      1.00000
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    249      -6.3749      1.00000
    250      -6.3457      1.00000
    251      -6.2423      1.00000
    252      -6.2262      1.00000
    253      -6.2166      1.00000
    254      -6.1583      1.00000
    255      -6.1422      1.00000
    256      -6.1036      1.00000
    257      -6.0950      1.00000
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    259      -6.0070      1.00000
    260      -5.9856      1.00000
    261      -5.9350      1.00000
    262      -5.9202      1.00000
    263      -5.8889      1.00000
    264      -5.8570      1.00000
    265      -5.8500      1.00000
    266      -5.8429      1.00000
    267      -5.7800      1.00000
    268      -5.7637      1.00000
    269      -5.7237      1.00000
    270      -5.6671      1.00000
    271      -5.6379      1.00000
    272      -5.6235      1.00000
    273      -5.5883      1.00000
    274      -5.5660      1.00000
    275      -5.5462      1.00000
    276      -5.5308      1.00000
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    280      -5.4504      1.00000
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    287      -5.2938      1.00000
    288      -5.2655      1.00000
    289      -5.2376      1.00000
    290      -5.2284      1.00000
    291      -5.2124      1.00000
    292      -5.1603      1.00000
    293      -5.1386      1.00000
    294      -5.1103      1.00000
    295      -5.0919      1.00000
    296      -5.0407      1.00000
    297      -5.0056      1.00000
    298      -4.9722      1.00000
    299      -4.9214      1.00000
    300      -4.8555      1.00000
    301      -4.8308      1.00000
    302      -4.8120      1.00000
    303      -4.7995      1.00000
    304      -4.7672      1.00000
    305      -4.7331      1.00000
    306      -4.7170      1.00000
    307      -4.6568      1.00000
    308      -4.6183      1.00000
    309      -4.5943      1.00000
    310      -4.5109      1.00000
    311      -4.4523      1.00000
    312      -4.4329      1.00000
    313      -4.4057      1.00000
    314      -4.3867      1.00000
    315      -4.3400      1.00000
    316      -4.2837      1.00000
    317      -4.2706      1.00000
    318      -4.2133      1.00000
    319      -4.2027      1.00000
    320      -4.1808      1.00000
    321      -4.1614      1.00000
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    325      -4.0800      1.00000
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    387       0.9966      0.00000
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    493       8.8491      0.00000
    494       8.9086      0.00000
    495       8.9651      0.00000
    496       8.9727      0.00000
    497       9.0038      0.00000
    498       9.0433      0.00000
    499       9.0745      0.00000
    500       9.0963      0.00000
    501       9.1422      0.00000
    502       9.1745      0.00000
    503       9.1932      0.00000
    504       9.2030      0.00000
    505       9.2290      0.00000
    506       9.2531      0.00000
    507       9.3206      0.00000
    508       9.3587      0.00000
    509       9.3769      0.00000
    510       9.3851      0.00000
    511       9.4736      0.00000
    512       9.4839      0.00000
    513       9.5424      0.00000
    514       9.5551      0.00000
    515       9.5846      0.00000
    516       9.6301      0.00000
    517       9.6742      0.00000
    518       9.7341      0.00000
    519       9.7368      0.00000
    520       9.8128      0.00000
 Fermi energy:        -1.0763313045

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9747      1.00000
      2    -140.4928      1.00000
      3    -140.1784      1.00000
      4    -138.1159      1.00000
      5    -137.8100      1.00000
      6    -136.6244      1.00000
      7    -136.6213      1.00000
      8    -136.3992      1.00000
      9    -117.4826      1.00000
     10    -107.1433      1.00000
     11    -106.5763      1.00000
     12    -106.3936      1.00000
     13    -106.3042      1.00000
     14    -106.2990      1.00000
     15    -106.2807      1.00000
     16    -106.2145      1.00000
     17    -106.0538      1.00000
     18    -106.0205      1.00000
     19    -105.6750      1.00000
     20    -105.1035      1.00000
     21    -104.8586      1.00000
     22    -104.7977      1.00000
     23    -104.6078      1.00000
     24     -95.2121      1.00000
     25     -95.1976      1.00000
     26     -95.1731      1.00000
     27     -94.7331      1.00000
     28     -94.7033      1.00000
     29     -94.6977      1.00000
     30     -94.4765      1.00000
     31     -94.3882      1.00000
     32     -94.2916      1.00000
     33     -92.4075      1.00000
     34     -92.2988      1.00000
     35     -92.2823      1.00000
     36     -92.1090      1.00000
     37     -91.9882      1.00000
     38     -91.9743      1.00000
     39     -90.8617      1.00000
     40     -90.8471      1.00000
     41     -90.8378      1.00000
     42     -90.8368      1.00000
     43     -90.8271      1.00000
     44     -90.8034      1.00000
     45     -90.6243      1.00000
     46     -90.6144      1.00000
     47     -90.6019      1.00000
     48     -73.4192      1.00000
     49     -73.3743      1.00000
     50     -73.3389      1.00000
     51     -66.9019      1.00000
     52     -66.8690      1.00000
     53     -66.8447      1.00000
     54     -66.3318      1.00000
     55     -66.3174      1.00000
     56     -66.2666      1.00000
     57     -66.1521      1.00000
     58     -66.1352      1.00000
     59     -66.0843      1.00000
     60     -66.0761      1.00000
     61     -66.0604      1.00000
     62     -66.0387      1.00000
     63     -66.0325      1.00000
     64     -66.0311      1.00000
     65     -66.0237      1.00000
     66     -65.9809      1.00000
     67     -65.9809      1.00000
     68     -65.9771      1.00000
     69     -65.9735      1.00000
     70     -65.9624      1.00000
     71     -65.8826      1.00000
     72     -65.8202      1.00000
     73     -65.8021      1.00000
     74     -65.7958      1.00000
     75     -65.7476      1.00000
     76     -65.7227      1.00000
     77     -65.7031      1.00000
     78     -65.4280      1.00000
     79     -65.4062      1.00000
     80     -65.3762      1.00000
     81     -64.8802      1.00000
     82     -64.8453      1.00000
     83     -64.7705      1.00000
     84     -64.6279      1.00000
     85     -64.5889      1.00000
     86     -64.5724      1.00000
     87     -64.5436      1.00000
     88     -64.5318      1.00000
     89     -64.4722      1.00000
     90     -64.3749      1.00000
     91     -64.3379      1.00000
     92     -64.2949      1.00000
     93     -25.9906      1.00000
     94     -25.8954      1.00000
     95     -25.6765      1.00000
     96     -25.1393      1.00000
     97     -25.0121      1.00000
     98     -24.9161      1.00000
     99     -24.9092      1.00000
    100     -24.7100      1.00000
    101     -24.6436      1.00000
    102     -24.4948      1.00000
    103     -24.4809      1.00000
    104     -24.2688      1.00000
    105     -24.0887      1.00000
    106     -23.8192      1.00000
    107     -23.6702      1.00000
    108     -23.4452      1.00000
    109     -23.2781      1.00000
    110     -23.2450      1.00000
    111     -23.1896      1.00000
    112     -23.1457      1.00000
    113     -23.0744      1.00000
    114     -23.0496      1.00000
    115     -22.9897      1.00000
    116     -22.9500      1.00000
    117     -22.9075      1.00000
    118     -22.8144      1.00000
    119     -22.6388      1.00000
    120     -22.6207      1.00000
    121     -22.5694      1.00000
    122     -22.4552      1.00000
    123     -22.4071      1.00000
    124     -22.3723      1.00000
    125     -22.2328      1.00000
    126     -22.2089      1.00000
    127     -22.1698      1.00000
    128     -22.1049      1.00000
    129     -22.0868      1.00000
    130     -22.0674      1.00000
    131     -22.0398      1.00000
    132     -21.9822      1.00000
    133     -21.9202      1.00000
    134     -21.9128      1.00000
    135     -21.9023      1.00000
    136     -21.8810      1.00000
    137     -21.8702      1.00000
    138     -21.7428      1.00000
    139     -21.6921      1.00000
    140     -21.5609      1.00000
    141     -21.4050      1.00000
    142     -21.2406      1.00000
    143     -21.0635      1.00000
    144     -20.9390      1.00000
    145     -20.8462      1.00000
    146     -20.7713      1.00000
    147     -20.7123      1.00000
    148     -20.6692      1.00000
    149     -20.4626      1.00000
    150     -20.2678      1.00000
    151     -20.0569      1.00000
    152     -20.0344      1.00000
    153     -19.9409      1.00000
    154     -19.8773      1.00000
    155     -19.6420      1.00000
    156     -19.4072      1.00000
    157     -19.2064      1.00000
    158     -19.0688      1.00000
    159     -19.0623      1.00000
    160     -18.9687      1.00000
    161     -18.8986      1.00000
    162     -18.8246      1.00000
    163     -18.7293      1.00000
    164     -18.6075      1.00000
    165     -14.4295      1.00000
    166     -14.3669      1.00000
    167     -13.7549      1.00000
    168     -13.3589      1.00000
    169     -12.8511      1.00000
    170     -12.6817      1.00000
    171     -12.5122      1.00000
    172     -12.4321      1.00000
    173     -12.1614      1.00000
    174     -12.0259      1.00000
    175     -11.6860      1.00000
    176     -11.4736      1.00000
    177     -11.2458      1.00000
    178     -11.0775      1.00000
    179     -10.9883      1.00000
    180     -10.8556      1.00000
    181     -10.8228      1.00000
    182     -10.5366      1.00000
    183     -10.4899      1.00000
    184     -10.4490      1.00000
    185     -10.1723      1.00000
    186     -10.1292      1.00000
    187     -10.1124      1.00000
    188     -10.0314      1.00000
    189      -9.9755      1.00000
    190      -9.8674      1.00000
    191      -9.7939      1.00000
    192      -9.7000      1.00000
    193      -9.6119      1.00000
    194      -9.4859      1.00000
    195      -9.4679      1.00000
    196      -9.3278      1.00000
    197      -9.2668      1.00000
    198      -9.2117      1.00000
    199      -9.1278      1.00000
    200      -9.0801      1.00000
    201      -8.9881      1.00000
    202      -8.9584      1.00000
    203      -8.9399      1.00000
    204      -8.8952      1.00000
    205      -8.8284      1.00000
    206      -8.7281      1.00000
    207      -8.6987      1.00000
    208      -8.6257      1.00000
    209      -8.5461      1.00000
    210      -8.5164      1.00000
    211      -8.4712      1.00000
    212      -8.4143      1.00000
    213      -8.3606      1.00000
    214      -8.2691      1.00000
    215      -8.1553      1.00000
    216      -8.0419      1.00000
    217      -8.0155      1.00000
    218      -7.9065      1.00000
    219      -7.8961      1.00000
    220      -7.8498      1.00000
    221      -7.8042      1.00000
    222      -7.7618      1.00000
    223      -7.6740      1.00000
    224      -7.6033      1.00000
    225      -7.5997      1.00000
    226      -7.5826      1.00000
    227      -7.4979      1.00000
    228      -7.4789      1.00000
    229      -7.3734      1.00000
    230      -7.3626      1.00000
    231      -7.2979      1.00000
    232      -7.2449      1.00000
    233      -7.1311      1.00000
    234      -7.0947      1.00000
    235      -6.9889      1.00000
    236      -6.9779      1.00000
    237      -6.9167      1.00000
    238      -6.9091      1.00000
    239      -6.7610      1.00000
    240      -6.7342      1.00000
    241      -6.7201      1.00000
    242      -6.6545      1.00000
    243      -6.5862      1.00000
    244      -6.5684      1.00000
    245      -6.5069      1.00000
    246      -6.4685      1.00000
    247      -6.4172      1.00000
    248      -6.3863      1.00000
    249      -6.3411      1.00000
    250      -6.2976      1.00000
    251      -6.2358      1.00000
    252      -6.2249      1.00000
    253      -6.2134      1.00000
    254      -6.1479      1.00000
    255      -6.1255      1.00000
    256      -6.0957      1.00000
    257      -6.0773      1.00000
    258      -6.0384      1.00000
    259      -5.9853      1.00000
    260      -5.9711      1.00000
    261      -5.9311      1.00000
    262      -5.9137      1.00000
    263      -5.8639      1.00000
    264      -5.8513      1.00000
    265      -5.8367      1.00000
    266      -5.8042      1.00000
    267      -5.7566      1.00000
    268      -5.7286      1.00000
    269      -5.6978      1.00000
    270      -5.6497      1.00000
    271      -5.6320      1.00000
    272      -5.6143      1.00000
    273      -5.5778      1.00000
    274      -5.5587      1.00000
    275      -5.5295      1.00000
    276      -5.5285      1.00000
    277      -5.5017      1.00000
    278      -5.4752      1.00000
    279      -5.4529      1.00000
    280      -5.4455      1.00000
    281      -5.4303      1.00000
    282      -5.3935      1.00000
    283      -5.3923      1.00000
    284      -5.3573      1.00000
    285      -5.3531      1.00000
    286      -5.3329      1.00000
    287      -5.2703      1.00000
    288      -5.2383      1.00000
    289      -5.2281      1.00000
    290      -5.2010      1.00000
    291      -5.1582      1.00000
    292      -5.1263      1.00000
    293      -5.0996      1.00000
    294      -5.0815      1.00000
    295      -5.0415      1.00000
    296      -5.0040      1.00000
    297      -4.9700      1.00000
    298      -4.9220      1.00000
    299      -4.8499      1.00000
    300      -4.8402      1.00000
    301      -4.8238      1.00000
    302      -4.7977      1.00000
    303      -4.7590      1.00000
    304      -4.7394      1.00000
    305      -4.7219      1.00000
    306      -4.7041      1.00000
    307      -4.6279      1.00000
    308      -4.6154      1.00000
    309      -4.5758      1.00000
    310      -4.5104      1.00000
    311      -4.4462      1.00000
    312      -4.4172      1.00000
    313      -4.3935      1.00000
    314      -4.3806      1.00000
    315      -4.3379      1.00000
    316      -4.2835      1.00000
    317      -4.2686      1.00000
    318      -4.2099      1.00000
    319      -4.1892      1.00000
    320      -4.1647      1.00000
    321      -4.1377      1.00000
    322      -4.1321      1.00000
    323      -4.0801      1.00000
    324      -4.0625      1.00000
    325      -4.0512      1.00000
    326      -4.0328      1.00000
    327      -3.9702      1.00000
    328      -3.9436      1.00000
    329      -3.9081      1.00000
    330      -3.8786      1.00000
    331      -3.8528      1.00000
    332      -3.8416      1.00000
    333      -3.8329      1.00000
    334      -3.7900      1.00000
    335      -3.7563      1.00000
    336      -3.7477      1.00000
    337      -3.7060      1.00000
    338      -3.6847      1.00000
    339      -3.6635      1.00000
    340      -3.6513      1.00000
    341      -3.6331      1.00000
    342      -3.5950      1.00000
    343      -3.5856      1.00000
    344      -3.5603      1.00000
    345      -3.5374      1.00000
    346      -3.5104      1.00000
    347      -3.4549      1.00000
    348      -3.4006      1.00000
    349      -3.3015      1.00000
    350      -3.2972      1.00000
    351      -3.2553      1.00000
    352      -3.2330      1.00000
    353      -3.1960      1.00000
    354      -3.1491      1.00000
    355      -3.1237      1.00000
    356      -3.1174      1.00000
    357      -3.0459      1.00000
    358      -2.9983      1.00000
    359      -2.9907      1.00000
    360      -2.9611      1.00000
    361      -2.9376      1.00000
    362      -2.8775      1.00000
    363      -2.8389      1.00000
    364      -2.8245      1.00000
    365      -2.7995      1.00000
    366      -2.7556      1.00000
    367      -2.6850      1.00000
    368      -2.6158      1.00000
    369      -2.5986      1.00000
    370      -2.5381      1.00000
    371      -2.5144      1.00000
    372      -2.4517      1.00000
    373      -2.4245      1.00000
    374      -2.3665      1.00000
    375      -2.2831      1.00000
    376      -2.2190      1.00000
    377      -1.9550      1.00000
    378      -1.8604      1.00000
    379      -1.7330      1.00000
    380      -1.6656      1.00000
    381      -1.6175      1.00000
    382      -1.5467      1.00000
    383      -1.5199      1.00000
    384      -1.4314      1.00000
    385      -1.2675      1.00000
    386      -1.0365      0.10998
    387       1.0099      0.00000
    388       3.1607      0.00000
    389       3.2540      0.00000
    390       4.0858      0.00000
    391       4.2407      0.00000
    392       4.5401      0.00000
    393       4.6039      0.00000
    394       4.7825      0.00000
    395       4.9061      0.00000
    396       5.0228      0.00000
    397       5.1623      0.00000
    398       5.1983      0.00000
    399       5.2668      0.00000
    400       5.4053      0.00000
    401       5.4464      0.00000
    402       5.5451      0.00000
    403       5.6752      0.00000
    404       5.7294      0.00000
    405       5.7385      0.00000
    406       5.7944      0.00000
    407       5.8221      0.00000
    408       5.8789      0.00000
    409       5.9220      0.00000
    410       5.9638      0.00000
    411       6.0087      0.00000
    412       6.0822      0.00000
    413       6.1327      0.00000
    414       6.1652      0.00000
    415       6.1833      0.00000
    416       6.2229      0.00000
    417       6.2371      0.00000
    418       6.2857      0.00000
    419       6.3926      0.00000
    420       6.4162      0.00000
    421       6.4724      0.00000
    422       6.5084      0.00000
    423       6.5297      0.00000
    424       6.6415      0.00000
    425       6.6534      0.00000
    426       6.6949      0.00000
    427       6.7419      0.00000
    428       6.7671      0.00000
    429       6.8579      0.00000
    430       6.8903      0.00000
    431       6.9740      0.00000
    432       7.0153      0.00000
    433       7.0213      0.00000
    434       7.0718      0.00000
    435       7.0852      0.00000
    436       7.1063      0.00000
    437       7.1362      0.00000
    438       7.1658      0.00000
    439       7.1843      0.00000
    440       7.2347      0.00000
    441       7.3007      0.00000
    442       7.3427      0.00000
    443       7.3642      0.00000
    444       7.3983      0.00000
    445       7.4092      0.00000
    446       7.4140      0.00000
    447       7.4558      0.00000
    448       7.5137      0.00000
    449       7.5441      0.00000
    450       7.5657      0.00000
    451       7.5807      0.00000
    452       7.6269      0.00000
    453       7.6420      0.00000
    454       7.6863      0.00000
    455       7.7208      0.00000
    456       7.7345      0.00000
    457       7.7565      0.00000
    458       7.7979      0.00000
    459       7.8254      0.00000
    460       7.8697      0.00000
    461       7.8935      0.00000
    462       7.9130      0.00000
    463       7.9454      0.00000
    464       7.9849      0.00000
    465       7.9917      0.00000
    466       8.0199      0.00000
    467       8.0477      0.00000
    468       8.0875      0.00000
    469       8.1292      0.00000
    470       8.1426      0.00000
    471       8.1705      0.00000
    472       8.2147      0.00000
    473       8.2182      0.00000
    474       8.2637      0.00000
    475       8.2906      0.00000
    476       8.3127      0.00000
    477       8.3656      0.00000
    478       8.3951      0.00000
    479       8.4259      0.00000
    480       8.4603      0.00000
    481       8.4797      0.00000
    482       8.5199      0.00000
    483       8.5403      0.00000
    484       8.5844      0.00000
    485       8.6117      0.00000
    486       8.6422      0.00000
    487       8.6759      0.00000
    488       8.7064      0.00000
    489       8.7326      0.00000
    490       8.7677      0.00000
    491       8.8099      0.00000
    492       8.8436      0.00000
    493       8.8537      0.00000
    494       8.9094      0.00000
    495       8.9697      0.00000
    496       8.9744      0.00000
    497       9.0062      0.00000
    498       9.0443      0.00000
    499       9.0785      0.00000
    500       9.0981      0.00000
    501       9.1433      0.00000
    502       9.1769      0.00000
    503       9.1975      0.00000
    504       9.2059      0.00000
    505       9.2324      0.00000
    506       9.2562      0.00000
    507       9.3245      0.00000
    508       9.3629      0.00000
    509       9.3819      0.00000
    510       9.3915      0.00000
    511       9.4780      0.00000
    512       9.4856      0.00000
    513       9.5469      0.00000
    514       9.5574      0.00000
    515       9.5877      0.00000
    516       9.6314      0.00000
    517       9.6787      0.00000
    518       9.7364      0.00000
    519       9.7409      0.00000
    520       9.8148      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
-79.700  16.983 -16.882   0.011   0.000   0.004   0.010   0.001
 16.983   3.727  -6.517   0.001   0.000   0.001   0.001  -0.000
-16.882  -6.517  15.666  -0.002  -0.001  -0.003  -0.003  -0.004
  0.011   0.001  -0.002 -76.377  -0.158  -0.415 -66.540  -0.129
  0.000   0.000  -0.001  -0.158 -76.521  -0.284  -0.129 -66.660
  0.004   0.001  -0.003  -0.415  -0.284 -76.192  -0.347  -0.236
  0.010   0.001  -0.003 -66.540  -0.129  -0.347 -58.023  -0.106
  0.001  -0.000  -0.004  -0.129 -66.660  -0.236  -0.106 -58.123
  0.004   0.001  -0.003  -0.347  -0.236 -66.383  -0.291  -0.195
  0.001  -0.004  -0.001   6.614  -0.104  -0.238   3.346  -0.096
  0.004   0.002  -0.013  -0.104   6.522  -0.176  -0.096   3.258
 -0.001  -0.001  -0.000  -0.238  -0.176   6.704  -0.217  -0.162
 -0.443   0.104  -0.104  -0.001  -0.001   0.007  -0.002   0.000
 -0.166   0.047  -0.070  -0.002   0.000  -0.001  -0.002   0.000
 -0.146   0.034  -0.022  -0.015   0.013  -0.005  -0.014   0.012
 -0.301   0.078  -0.090  -0.001   0.002  -0.004   0.000   0.002
  0.099  -0.019   0.013  -0.018  -0.001   0.012  -0.017  -0.001
  0.445  -0.062  -0.039  -0.004   0.004  -0.005  -0.003   0.003
  0.176  -0.035  -0.019  -0.004  -0.001   0.004  -0.003  -0.001
  0.154  -0.017  -0.034   0.006  -0.002   0.004   0.006  -0.004
  0.314  -0.050  -0.039   0.004   0.002  -0.000   0.003   0.001
 -0.094   0.010   0.004   0.007   0.002  -0.001   0.007   0.001
 -0.415  -0.021  -0.081   0.005  -0.007  -0.000   0.006  -0.007
 -0.166   0.000  -0.036   0.007  -0.001  -0.007   0.008  -0.000
 -0.148  -0.017  -0.019   0.002  -0.004  -0.002   0.004  -0.006
 -0.298  -0.014  -0.056  -0.007  -0.007   0.004  -0.007  -0.006
  0.083   0.004   0.017   0.005  -0.002  -0.008   0.007  -0.002
 -0.003  -0.000   0.008  -0.001  -0.011  -0.010  -0.000  -0.009
  0.003   0.000  -0.010  -0.018  -0.032  -0.015  -0.017  -0.030
 -0.004  -0.000   0.009  -0.023   0.011  -0.014  -0.021   0.008
  0.007   0.000  -0.017   0.007   0.020   0.012   0.007   0.015
  0.000   0.000  -0.002  -0.014   0.009  -0.014  -0.011   0.005
  0.000  -0.000  -0.002  -0.011   0.012   0.005  -0.008   0.011
  0.006   0.000  -0.016   0.006   0.009   0.010   0.008   0.008
  0.006   0.004   0.003  -0.003   0.060   0.155  -0.001   0.051
 -0.002  -0.004   0.001   0.174   0.256   0.139   0.142   0.212
  0.008   0.004   0.005   0.152   0.006   0.052   0.127   0.001
 -0.012  -0.008  -0.005  -0.081  -0.072  -0.124  -0.066  -0.065
 -0.000  -0.002   0.004   0.052   0.045   0.109   0.047   0.031
  0.001  -0.000   0.001   0.009  -0.074   0.047   0.011  -0.062
 -0.009  -0.007  -0.004  -0.129  -0.052  -0.062  -0.101  -0.044
 pseudopotential strength for first ion, spin component:           2
-79.630  16.768 -16.719   0.025   0.010   0.015   0.022   0.009
 16.768   3.728  -6.572  -0.005  -0.004  -0.003  -0.004  -0.004
-16.719  -6.572  15.568   0.011   0.010   0.007   0.007   0.004
  0.025  -0.005   0.011 -75.584   0.032   0.039 -65.862   0.026
  0.010  -0.004   0.010   0.032 -75.574   0.042   0.026 -65.848
  0.015  -0.003   0.007   0.039   0.042 -75.566   0.039   0.039
  0.022  -0.004   0.007 -65.862   0.026   0.039 -57.445   0.021
  0.009  -0.004   0.004   0.026 -65.848   0.039   0.021 -57.429
  0.013  -0.003   0.005   0.039   0.039 -65.851   0.037   0.035
  0.019  -0.002  -0.010   7.103   0.020  -0.039   3.761   0.022
  0.017   0.002  -0.021   0.020   7.064  -0.012   0.022   3.713
  0.012  -0.001  -0.005  -0.039  -0.012   7.140  -0.046  -0.015
  0.063   0.012  -0.004   0.008   0.009   0.019   0.005   0.008
  0.042  -0.019   0.015   0.006   0.016   0.009   0.003   0.013
  0.008   0.017  -0.008  -0.012   0.007  -0.005  -0.012   0.007
  0.060  -0.002   0.004   0.009   0.013   0.009   0.008   0.011
  0.005  -0.009   0.005  -0.019   0.001   0.014  -0.017   0.001
  0.012  -0.020  -0.160  -0.013  -0.007  -0.019  -0.010  -0.006
 -0.034  -0.000  -0.036  -0.013  -0.019  -0.007  -0.011  -0.016
  0.033  -0.011  -0.088   0.005   0.002   0.004   0.005  -0.002
 -0.012  -0.011  -0.111  -0.007  -0.011  -0.016  -0.006  -0.009
 -0.021   0.007   0.036   0.008  -0.002  -0.005   0.009  -0.001
 -0.068  -0.029   0.080   0.015   0.006   0.019   0.015   0.005
  0.027   0.014   0.036   0.019   0.023   0.006   0.019   0.021
 -0.060  -0.026   0.027   0.002  -0.002  -0.001   0.004  -0.003
 -0.025  -0.011   0.061   0.006   0.011   0.024   0.005   0.009
  0.031   0.010  -0.012  -0.000   0.003  -0.003   0.002   0.002
 -0.004  -0.000   0.011   0.019   0.036   0.010   0.017   0.029
  0.001  -0.000  -0.000   0.056   0.085   0.049   0.040   0.061
 -0.004  -0.001   0.011   0.073  -0.036   0.051   0.055  -0.032
  0.007   0.000  -0.022  -0.021  -0.060  -0.035  -0.014  -0.050
  0.000   0.000   0.001   0.051  -0.027   0.042   0.041  -0.026
 -0.000  -0.001  -0.001   0.040  -0.025  -0.020   0.034  -0.018
  0.005   0.000  -0.015   0.003  -0.031  -0.020   0.009  -0.025
  0.005   0.006  -0.001  -0.087  -0.123   0.010  -0.074  -0.111
 -0.005   0.001  -0.009  -0.175  -0.253  -0.177  -0.157  -0.230
  0.006   0.006  -0.003  -0.213   0.106  -0.181  -0.199   0.103
 -0.008  -0.010  -0.002   0.078   0.234   0.101   0.066   0.207
 -0.000   0.000  -0.004  -0.181   0.100  -0.105  -0.163   0.094
  0.000   0.001  -0.003  -0.124   0.069   0.082  -0.117   0.065
 -0.008  -0.007  -0.001  -0.044   0.105   0.059  -0.039   0.094
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.002  -0.001  -0.000  -0.001
 -0.006   0.839   0.002  -0.009  -0.096  -0.006   0.009   0.105   0.006  -0.000  -0.003  -0.000  -0.129   0.035  -0.104  -0.069
  0.005   0.002   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   0.001
  0.001  -0.009  -0.000   3.327   0.477   0.667  -1.419  -0.515  -0.711   0.039   0.013   0.018  -0.052  -0.057  -0.053   0.009
 -0.001  -0.096   0.000   0.477   3.642   0.621  -0.515  -1.755  -0.665   0.013   0.047   0.017   0.010  -0.048   0.061  -0.007
  0.000  -0.006   0.000   0.667   0.621   3.160  -0.711  -0.665  -1.242   0.018   0.017   0.035  -0.023  -0.002   0.001  -0.074
 -0.001   0.009   0.000  -1.419  -0.515  -0.711   1.518   0.555   0.758  -0.039  -0.014  -0.019   0.056   0.062   0.058  -0.010
  0.001   0.105  -0.000  -0.515  -1.755  -0.665   0.555   1.877   0.712  -0.014  -0.047  -0.018  -0.011   0.053  -0.066   0.008
 -0.000   0.006  -0.000  -0.711  -0.665  -1.242   0.758   0.712   1.331  -0.019  -0.018  -0.034   0.025   0.002  -0.001   0.081
 -0.000  -0.000  -0.000   0.039   0.013   0.018  -0.039  -0.014  -0.019   0.001   0.000   0.000  -0.002  -0.002  -0.002   0.000
 -0.000  -0.003   0.000   0.013   0.047   0.017  -0.014  -0.047  -0.018   0.000   0.001   0.000   0.001  -0.002   0.002  -0.000
  0.000  -0.000   0.000   0.018   0.017   0.035  -0.019  -0.018  -0.034   0.000   0.000   0.001  -0.001   0.000  -0.000  -0.002
 -0.002  -0.129   0.001  -0.052   0.010  -0.023   0.056  -0.011   0.025  -0.002   0.001  -0.001   1.925  -0.162   0.008  -0.137
 -0.001   0.035   0.001  -0.057  -0.048  -0.002   0.062   0.053   0.002  -0.002  -0.002   0.000  -0.162   1.721   0.039  -0.240
 -0.000  -0.104   0.000  -0.053   0.061   0.001   0.058  -0.066  -0.001  -0.002   0.002  -0.000   0.008   0.039   2.019   0.024
 -0.001  -0.069   0.001   0.009  -0.007  -0.074  -0.010   0.008   0.081   0.000  -0.000  -0.002  -0.137  -0.240   0.024   1.842
  0.000   0.035  -0.000  -0.063  -0.001   0.064   0.069   0.001  -0.070  -0.002   0.000   0.002  -0.013  -0.034   0.005  -0.022
 -0.002   0.068   0.000   0.019  -0.007   0.005  -0.020   0.007  -0.005   0.001  -0.000   0.000  -0.030   0.013   0.009   0.018
 -0.000   0.053   0.000   0.014   0.001  -0.010  -0.015  -0.001   0.011   0.000   0.000  -0.000   0.015  -0.025  -0.001   0.022
 -0.001   0.027   0.000   0.009  -0.039  -0.006  -0.010   0.042   0.006   0.000  -0.001  -0.000   0.009  -0.001  -0.049   0.001
 -0.001   0.068   0.000  -0.006  -0.008   0.005   0.006   0.009  -0.005  -0.000  -0.000   0.000   0.019   0.021   0.001  -0.031
  0.000  -0.006  -0.000   0.016  -0.007  -0.021  -0.017   0.007   0.023   0.000  -0.000  -0.001  -0.000   0.004  -0.001  -0.001
  0.000   0.008   0.000   0.002  -0.001   0.001  -0.003   0.001  -0.001   0.000  -0.000   0.000   0.003   0.003  -0.000   0.003
  0.000   0.006   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.001   0.000   0.000  -0.000   0.003   0.004   0.000   0.004
 -0.000   0.003   0.000   0.001  -0.005  -0.001  -0.001   0.005   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.001
  0.000   0.008   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.004   0.000   0.003
 -0.000  -0.001  -0.000   0.002  -0.001  -0.002  -0.002   0.001   0.003   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001
  0.001  -0.001  -0.000  -0.011  -0.029  -0.050   0.014   0.029   0.041  -0.000  -0.001  -0.001  -0.001   0.001  -0.002   0.000
 -0.000   0.003  -0.000  -0.079  -0.088  -0.068   0.074   0.080   0.067  -0.002  -0.002  -0.002   0.003   0.001  -0.001   0.002
  0.001   0.001  -0.000  -0.052  -0.024  -0.023   0.047   0.024   0.025  -0.001  -0.001  -0.001   0.002   0.005   0.001   0.002
 -0.002   0.009   0.000   0.033   0.016   0.043  -0.031  -0.018  -0.038   0.001   0.000   0.001   0.000   0.001   0.003   0.000
  0.000   0.003  -0.000  -0.025  -0.036  -0.046   0.027   0.032   0.042  -0.001  -0.001  -0.001   0.003   0.001  -0.000   0.005
 -0.000   0.003   0.000  -0.002   0.010  -0.016   0.003  -0.007   0.011  -0.000   0.000  -0.000   0.002   0.002   0.001  -0.003
 -0.001   0.005   0.000   0.042   0.027   0.020  -0.033  -0.027  -0.019   0.001   0.001   0.000   0.002   0.000   0.002  -0.000
  0.000  -0.000  -0.000   0.000  -0.002  -0.008   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.008  -0.010  -0.006   0.005   0.005   0.004  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.005  -0.003  -0.001   0.003   0.001   0.002  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.001   0.000   0.003  -0.001   0.005  -0.002  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.005  -0.005   0.002   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000   0.001   0.002  -0.003   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   0.007   0.002   0.003  -0.002  -0.002  -0.002   0.000   0.000   0.000  -0.000  -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  -0.001   0.000  -0.000
 -0.001   0.069  -0.001  -0.000  -0.007  -0.017  -0.000   0.007   0.018  -0.000  -0.000  -0.001  -0.071  -0.156   0.026  -0.114
  0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
  0.000  -0.000   0.000   0.004   0.005   0.003   0.003   0.001   0.002   0.001   0.001   0.001   0.008   0.014  -0.002   0.011
 -0.000  -0.007   0.000   0.005   0.005   0.007   0.001   0.003  -0.002   0.001   0.002   0.001   0.019   0.038  -0.005   0.027
  0.000  -0.017   0.000   0.003   0.007   0.012   0.002  -0.002  -0.005   0.001   0.001   0.001   0.023   0.039  -0.005   0.034
 -0.000  -0.000   0.000   0.003   0.001   0.002  -0.013  -0.009  -0.008  -0.000   0.000  -0.000  -0.009  -0.015   0.002  -0.012
  0.000   0.007  -0.000   0.001   0.003  -0.002  -0.009  -0.012  -0.004   0.000  -0.000  -0.000  -0.021  -0.041   0.005  -0.029
 -0.000   0.018  -0.000   0.002  -0.002  -0.005  -0.008  -0.004  -0.004  -0.000  -0.000  -0.000  -0.025  -0.043   0.005  -0.036
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000   0.001   0.002   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
  0.000  -0.001   0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000  -0.071   0.001   0.008   0.019   0.023  -0.009  -0.021  -0.025   0.000   0.001   0.001   0.082   0.157  -0.021   0.119
 -0.001  -0.156   0.001   0.014   0.038   0.039  -0.015  -0.041  -0.043   0.001   0.001   0.001   0.157   0.314  -0.046   0.236
  0.000   0.026  -0.000  -0.002  -0.005  -0.005   0.002   0.005   0.005  -0.000  -0.000  -0.000  -0.021  -0.046   0.008  -0.034
 -0.000  -0.114   0.001   0.011   0.027   0.034  -0.012  -0.029  -0.036   0.000   0.001   0.001   0.119   0.236  -0.034   0.180
 -0.000  -0.019   0.000   0.002   0.005   0.002  -0.002  -0.005  -0.002   0.000   0.000   0.000   0.016   0.034  -0.005   0.024
 -0.002   0.012  -0.000  -0.000  -0.002  -0.002  -0.000   0.002   0.002   0.000  -0.000  -0.000  -0.018  -0.025   0.002  -0.021
 -0.001   0.022  -0.000   0.000  -0.005  -0.004  -0.000   0.005   0.004   0.000  -0.000  -0.000  -0.025  -0.053   0.007  -0.037
 -0.000  -0.003  -0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.002   0.006  -0.004   0.005
 -0.001   0.017  -0.000   0.000  -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.000  -0.000  -0.021  -0.037   0.005  -0.033
  0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.004   0.002  -0.004
  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   0.000  -0.001
  0.001   0.002  -0.000  -0.000  -0.000  -0.000   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  -0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   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  -0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.005  -0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.001  -0.002   0.001  -0.002
 -0.001  -0.000  -0.000  -0.003  -0.003  -0.004  -0.002  -0.003  -0.002   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.002
 -0.000   0.003  -0.000   0.001  -0.006   0.001  -0.002   0.000  -0.001   0.000  -0.000   0.000  -0.002  -0.006   0.000  -0.005
  0.000  -0.002   0.000   0.003  -0.001   0.003   0.001   0.001   0.001  -0.000  -0.000   0.000   0.002   0.005  -0.001   0.003
 -0.000   0.001  -0.000   0.002  -0.005  -0.000  -0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.001  -0.004   0.000  -0.003
 -0.000   0.000  -0.000   0.004  -0.000  -0.004  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001
  0.000  -0.001   0.000   0.005   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.002  -0.000   0.001
 -0.000   0.000  -0.000  -0.001  -0.001  -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  -0.004  -0.005  -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  -0.003  -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   0.002   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  -0.001  -0.001  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   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   0.003   0.001   0.001  -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      0.0057: real time      0.0057
    FORNL :  cpu time      0.2756: real time      0.2764
    STRESS:  cpu time      2.9087: real time      2.9173
    FORCOR:  cpu time      0.4288: real time      0.4302
    OFIELD:  cpu time      0.0002: real time      0.0003

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1007.05300  1007.05300  1007.05300
  Ewald    -230.72111 -1621.83832 -3229.94097  -769.43062  -180.60320 -2408.12585
  Hartree 22864.54034 21651.04545 20069.93469  -856.97249  -122.97765 -2349.36503
  E(xc)   -4576.00267 -4575.90698 -4575.51542    -0.62208     0.16771    -0.56041
  Local  -38043.84221-35437.27076-32228.66485  1642.08375   305.87550  4769.88775
  n-local   461.38865   446.23999   442.77182     9.67928    -4.22526     2.88577
  augment  3756.52010  3753.68729  3750.95829    -6.20267    -1.47097    -4.78605
  Kinetic 14760.95112 14776.89619 14763.22077   -18.50868     3.21447    -9.86750
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.11278    -0.09413    -0.18266     0.02649    -0.01940     0.06868
  in kB      -0.07949    -0.06635    -0.12875     0.01867    -0.01368     0.04841
  external pressure =       -0.09 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2273.01
      direct lattice vectors                 reciprocal lattice vectors
    13.741078599  0.161882881  0.144966975     0.072287007  0.041885651 -0.000565765
    -6.726299957 11.606813623 -0.115142175    -0.001012235  0.085573540  0.000388413
     0.147025857 -0.062517943 14.156860316    -0.000748455  0.000267085  0.070646084

  length of vectors
    13.742796752 13.415457178 14.157761797     0.083547228  0.085580408  0.070650553


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.243E+03 0.121E+03 -.209E+02   0.244E+03 -.120E+03 0.223E+02   -.955E+00 -.133E+01 -.143E+01
   -.851E+01 0.274E+03 0.189E+03   0.419E+01 -.274E+03 -.187E+03   0.432E+01 -.355E+00 -.133E+01
   -.552E+02 -.289E+03 -.143E+03   0.552E+02 0.299E+03 0.144E+03   -.640E-01 -.105E+02 -.180E+01
   -.385E+03 -.632E+03 0.586E+03   0.393E+03 0.648E+03 -.605E+03   -.790E+01 -.159E+02 0.188E+02
   0.194E+03 0.272E+03 -.163E+03   -.192E+03 -.274E+03 0.161E+03   -.128E+01 0.175E+01 0.248E+01
   -.974E+01 -.346E+03 -.246E+03   0.719E+01 0.346E+03 0.247E+03   0.253E+01 0.370E+00 -.131E+01
   -.315E+03 -.123E+03 0.229E+03   0.318E+03 0.125E+03 -.231E+03   -.291E+01 -.206E+01 0.141E+01
   0.204E+02 0.320E+03 0.317E+03   -.304E+02 -.313E+03 -.309E+03   0.993E+01 -.711E+01 -.840E+01
   0.482E+01 0.306E+03 0.230E+03   -.346E+01 -.304E+03 -.229E+03   -.137E+01 -.141E+01 -.104E+01
   -.142E+03 -.199E+03 0.183E+03   0.143E+03 0.193E+03 -.185E+03   -.808E+00 0.654E+01 0.239E+01
   0.293E+02 0.318E+03 0.117E+03   -.177E+02 -.319E+03 -.118E+03   -.116E+02 0.756E+00 0.177E+01
   -.239E+03 -.543E+02 -.192E+03   0.247E+03 0.482E+02 0.191E+03   -.786E+01 0.613E+01 0.121E+01
   0.219E+02 -.274E+03 -.132E+03   -.263E+02 0.271E+03 0.132E+03   0.439E+01 0.346E+01 0.357E-01
   0.230E+03 -.525E+02 0.287E+03   -.230E+03 0.569E+02 -.280E+03   0.166E+00 -.430E+01 -.773E+01
   -.282E+03 -.144E+03 0.167E+03   0.280E+03 0.144E+03 -.174E+03   0.112E+01 -.442E+00 0.734E+01
   0.114E+02 0.253E+03 0.273E+03   -.766E+01 -.258E+03 -.275E+03   -.377E+01 0.525E+01 0.201E+01
   -.204E+03 0.197E+03 -.285E+03   0.202E+03 -.201E+03 0.289E+03   0.215E+01 0.436E+01 -.402E+01
   -.187E+03 0.676E+02 -.247E+03   0.188E+03 -.702E+02 0.240E+03   -.493E+00 0.258E+01 0.652E+01
   0.330E+03 -.109E+03 0.258E+03   -.329E+03 0.113E+03 -.246E+03   -.121E+01 -.433E+01 -.124E+02
   0.288E+03 -.414E+02 0.243E+03   -.279E+03 0.389E+02 -.249E+03   -.964E+01 0.252E+01 0.629E+01
   -.133E+01 -.368E+03 -.291E+03   -.103E+02 0.368E+03 0.294E+03   0.116E+02 -.145E+00 -.310E+01
   0.208E+03 0.170E+03 -.170E+03   -.209E+03 -.162E+03 0.175E+03   0.917E+00 -.741E+01 -.515E+01
   0.236E+02 -.294E+03 -.349E+03   -.213E+02 0.290E+03 0.337E+03   -.229E+01 0.378E+01 0.119E+02
   0.123E+03 0.689E+02 -.110E+03   -.125E+03 -.674E+02 0.115E+03   0.198E+01 -.162E+01 -.549E+01
   0.112E+03 0.710E+02 -.959E+02   -.109E+03 -.754E+02 0.930E+02   -.300E+01 0.450E+01 0.305E+01
   -.815E+02 -.594E+02 -.974E+02   0.867E+02 0.604E+02 0.932E+02   -.542E+01 -.115E+01 0.448E+01
   0.979E+02 -.119E+03 0.962E+02   -.101E+03 0.122E+03 -.921E+02   0.342E+01 -.282E+01 -.422E+01
   0.934E+02 -.630E+02 0.110E+03   -.942E+02 0.629E+02 -.116E+03   0.901E+00 0.108E+00 0.659E+01
   -.942E+02 0.746E+02 -.219E+03   0.972E+02 -.703E+02 0.219E+03   -.318E+01 -.455E+01 0.440E+00
   -.707E+02 0.112E+03 -.124E+03   0.676E+02 -.111E+03 0.119E+03   0.326E+01 -.120E+01 0.502E+01
   -.836E+02 0.809E+02 -.911E+02   0.826E+02 -.818E+02 0.899E+02   0.981E+00 0.898E+00 0.123E+01
   0.620E+02 0.194E+03 0.113E+03   -.602E+02 -.188E+03 -.109E+03   -.187E+01 -.633E+01 -.424E+01
   -.359E+02 -.117E+03 0.464E+02   0.324E+02 0.122E+03 -.447E+02   0.364E+01 -.456E+01 -.180E+01
   -.125E+03 -.545E+02 0.764E+02   0.126E+03 0.515E+02 -.758E+02   -.853E+00 0.315E+01 -.677E+00
   0.128E+03 -.138E+02 -.744E+02   -.123E+03 0.884E+01 0.726E+02   -.621E+01 0.520E+01 0.186E+01
   0.595E+02 -.948E+02 0.899E+02   -.578E+02 0.940E+02 -.960E+02   -.178E+01 0.920E+00 0.649E+01
   0.903E+02 0.874E+02 -.267E+02   -.882E+02 -.825E+02 0.286E+02   -.218E+01 -.505E+01 -.206E+01
   -.147E+03 0.207E+03 -.112E+03   0.186E+03 -.206E+03 0.113E+03   -.399E+02 -.154E+01 -.112E+01
   -.184E+03 0.202E+03 -.111E+03   0.202E+03 -.219E+03 0.107E+03   -.179E+02 0.169E+02 0.367E+01
   0.777E+02 -.118E+03 -.331E+03   -.580E+02 0.133E+03 0.353E+03   -.198E+02 -.151E+02 -.215E+02
   -.476E+02 -.237E+03 0.340E+03   0.632E+02 0.241E+03 -.366E+03   -.156E+02 -.463E+01 0.264E+02
   0.254E+03 0.415E+02 0.406E+03   -.254E+03 -.484E+01 -.427E+03   -.316E+00 -.368E+02 0.212E+02
   0.721E+02 -.129E+03 -.298E+03   -.496E+02 0.144E+03 0.318E+03   -.226E+02 -.144E+02 -.203E+02
   -.773E+02 -.120E+03 0.242E+03   0.976E+02 0.989E+02 -.257E+03   -.204E+02 0.207E+02 0.158E+02
   0.502E+02 -.204E+03 -.181E+03   -.210E+02 0.225E+03 0.187E+03   -.292E+02 -.218E+02 -.565E+01
   0.238E+03 -.233E+03 0.202E+03   -.257E+03 0.250E+03 -.205E+03   0.191E+02 -.173E+02 0.284E+01
   0.157E+03 -.175E+03 0.652E+02   -.169E+03 0.196E+03 -.588E+02   0.123E+02 -.206E+02 -.643E+01
   -.191E+03 0.241E+01 -.316E+03   0.190E+03 -.134E+02 0.345E+03   0.655E+00 0.111E+02 -.287E+02
   -.692E+02 -.101E+03 0.319E+03   0.899E+02 0.863E+02 -.340E+03   -.208E+02 0.146E+02 0.216E+02
   0.127E+03 0.109E+03 -.401E+03   -.153E+03 -.100E+03 0.425E+03   0.254E+02 -.900E+01 -.239E+02
   0.162E+02 0.103E+03 0.282E+03   -.403E+02 -.118E+03 -.303E+03   0.242E+02 0.154E+02 0.211E+02
   0.124E+03 0.148E+03 -.409E+03   -.147E+03 -.139E+03 0.437E+03   0.228E+02 -.923E+01 -.279E+02
   -.861E+02 0.319E+02 0.133E+03   0.654E+02 -.356E+02 -.137E+03   0.207E+02 0.370E+01 0.401E+01
   0.785E+02 0.118E+03 -.312E+03   -.939E+02 -.104E+03 0.336E+03   0.155E+02 -.140E+02 -.241E+02
   0.703E+02 0.186E+03 0.474E+03   -.726E+02 -.195E+03 -.499E+03   0.226E+01 0.926E+01 0.258E+02
   -.154E+03 -.814E+02 -.216E+03   0.151E+03 0.794E+02 0.237E+03   0.231E+01 0.199E+01 -.211E+02
   -.261E+02 -.194E+03 -.942E+02   0.199E+02 0.197E+03 0.102E+03   0.619E+01 -.367E+01 -.792E+01
   0.323E+03 0.101E+03 0.155E+03   -.343E+03 -.130E+03 -.160E+03   0.202E+02 0.292E+02 0.463E+01
   -.633E+01 0.473E+03 -.559E+02   0.188E+02 -.501E+03 0.701E+02   -.125E+02 0.285E+02 -.143E+02
   -.273E+03 -.716E+02 0.354E-01   0.258E+03 0.807E+02 0.230E+02   0.150E+02 -.921E+01 -.231E+02
   0.356E+03 0.290E+02 0.895E+02   -.381E+03 -.530E+02 -.855E+02   0.247E+02 0.240E+02 -.398E+01
   -.550E+02 0.409E+03 -.139E+03   0.731E+02 -.435E+03 0.163E+03   -.181E+02 0.259E+02 -.242E+02
   0.345E+03 -.151E+03 -.833E+02   -.367E+03 0.141E+03 0.112E+03   0.221E+02 0.104E+02 -.288E+02
   -.111E+03 0.393E+03 -.102E+02   0.136E+03 -.413E+03 0.222E+02   -.253E+02 0.198E+02 -.121E+02
   0.782E+02 -.391E+03 0.264E+02   -.101E+03 0.405E+03 -.463E+02   0.233E+02 -.139E+02 0.200E+02
   -.383E+03 0.587E+02 -.788E+02   0.409E+03 -.437E+02 0.702E+02   -.261E+02 -.151E+02 0.859E+01
   0.224E+03 -.316E+03 -.771E+02   -.261E+03 0.328E+03 0.774E+02   0.368E+02 -.115E+02 -.274E+00
   0.809E+02 -.384E+03 0.369E+02   -.107E+03 0.402E+03 -.536E+02   0.264E+02 -.176E+02 0.168E+02
   -.364E+03 -.301E+03 -.234E+03   0.379E+03 0.319E+03 0.250E+03   -.151E+02 -.186E+02 -.163E+02
   -.302E+03 -.930E+02 -.135E+03   0.328E+03 0.117E+03 0.131E+03   -.261E+02 -.237E+02 0.429E+01
   0.347E+03 0.328E+03 0.193E+02   -.356E+03 -.355E+03 -.324E+02   0.957E+01 0.275E+02 0.132E+02
   0.789E+02 0.219E+03 0.120E+03   -.784E+02 -.226E+03 -.129E+03   -.486E+00 0.664E+01 0.864E+01
   0.580E+02 0.168E+03 0.187E+03   -.794E+02 -.157E+03 -.184E+03   0.215E+02 -.107E+02 -.249E+01
   -.107E+03 -.255E+03 -.225E+03   0.116E+03 0.264E+03 0.233E+03   -.980E+01 -.858E+01 -.762E+01
   -.556E+02 -.344E+03 -.420E+03   0.572E+02 0.359E+03 0.440E+03   -.159E+01 -.148E+02 -.205E+02
   0.206E+03 0.178E+03 -.329E+03   -.235E+03 -.163E+03 0.352E+03   0.285E+02 -.151E+02 -.231E+02
   -.112E+03 0.269E+03 0.370E+03   0.101E+03 -.284E+03 -.400E+03   0.107E+02 0.149E+02 0.298E+02
   0.907E+02 -.194E+03 0.176E+03   -.892E+02 0.170E+03 -.173E+03   -.159E+01 0.243E+02 -.264E+01
   0.511E+02 0.266E+03 -.374E+03   -.591E+02 -.266E+03 0.404E+03   0.797E+01 0.601E+00 -.301E+02
   0.483E+02 0.384E+03 0.307E+03   -.497E+02 -.402E+03 -.321E+03   0.135E+01 0.177E+02 0.141E+02
   0.183E+03 0.870E+02 -.235E+03   -.200E+03 -.962E+02 0.267E+03   0.180E+02 0.923E+01 -.318E+02
   -.143E+03 -.124E+03 0.339E+03   0.160E+03 0.104E+03 -.364E+03   -.168E+02 0.202E+02 0.252E+02
   -.366E+03 -.889E+02 0.441E+03   0.385E+03 0.892E+02 -.465E+03   -.190E+02 -.281E+00 0.238E+02
   -.315E+02 -.146E+03 -.396E+03   0.556E+02 0.153E+03 0.426E+03   -.242E+02 -.666E+01 -.298E+02
   0.960E+02 0.262E+03 0.463E+03   -.103E+03 -.273E+03 -.487E+03   0.674E+01 0.115E+02 0.238E+02
   0.181E+03 -.573E+02 0.298E+03   -.171E+03 0.795E+02 -.314E+03   -.949E+01 -.222E+02 0.166E+02
   -.125E+03 0.133E+03 -.322E+03   0.117E+03 -.149E+03 0.311E+03   0.718E+01 0.159E+02 0.102E+02
   0.257E+03 -.509E+02 0.340E+03   -.258E+03 0.778E+02 -.361E+03   0.989E+00 -.269E+02 0.205E+02
   0.535E+02 0.291E+02 0.309E+03   -.337E+02 -.105E+02 -.322E+03   -.198E+02 -.187E+02 0.131E+02
   -.136E+03 -.383E+02 -.322E+03   0.124E+03 0.189E+02 0.344E+03   0.122E+02 0.194E+02 -.216E+02
   -.225E+03 0.686E+02 -.283E+03   0.225E+03 -.959E+02 0.294E+03   -.117E+00 0.274E+02 -.103E+02
   0.344E+03 -.362E+03 0.151E+03   -.365E+03 0.378E+03 -.160E+03   0.213E+02 -.168E+02 0.913E+01
   0.155E+03 -.457E+03 0.513E+02   -.158E+03 0.479E+03 -.544E+02   0.305E+01 -.220E+02 0.313E+01
   0.866E+02 0.180E+03 -.200E+03   -.822E+02 -.180E+03 0.195E+03   -.444E+01 0.195E+00 0.521E+01
   -.549E+03 -.261E+03 -.108E+03   0.579E+03 0.285E+03 0.820E+02   -.306E+02 -.240E+02 0.258E+02
   0.150E+03 0.188E+03 -.672E+02   -.157E+03 -.187E+03 0.406E+02   0.698E+01 -.126E+01 0.266E+02
   0.272E+03 0.204E+03 -.776E+02   -.291E+03 -.220E+03 0.561E+02   0.194E+02 0.158E+02 0.216E+02
   -.297E+03 -.396E+02 -.491E+02   0.311E+03 0.460E+02 0.237E+02   -.140E+02 -.643E+01 0.255E+02
   -.358E+03 -.642E+02 -.305E+02   0.379E+03 0.802E+02 0.439E+01   -.206E+02 -.161E+02 0.262E+02
   0.794E+02 -.120E+03 -.277E+02   -.827E+02 0.122E+03 -.115E+01   0.330E+01 -.183E+01 0.289E+02
   0.340E+03 0.357E+02 0.212E+02   -.357E+03 -.471E+02 0.690E+01   0.167E+02 0.115E+02 -.282E+02
   -.579E+02 0.444E+03 0.321E+02   0.606E+02 -.468E+03 -.801E+01   -.275E+01 0.238E+02 -.242E+02
   0.190E+03 0.910E+01 0.210E+03   -.190E+03 -.747E+01 -.207E+03   0.247E+00 -.164E+01 -.336E+01
   0.303E+03 0.291E+02 0.242E+02   -.331E+03 -.404E+02 -.287E+02   0.288E+02 0.114E+02 0.446E+01
   -.276E+03 0.341E+03 -.748E+02   0.289E+03 -.357E+03 0.826E+02   -.128E+02 0.165E+02 -.787E+01
   -.130E+03 0.481E+03 -.214E+02   0.136E+03 -.508E+03 0.263E+02   -.627E+01 0.265E+02 -.490E+01
   -.109E+03 -.264E+03 0.156E+02   0.117E+03 0.264E+03 0.116E+02   -.785E+01 -.540E-01 -.272E+02
   -.265E+03 -.263E+03 0.986E+02   0.286E+03 0.277E+03 -.778E+02   -.206E+02 -.135E+02 -.209E+02
   0.141E+02 -.333E+02 -.105E+03   -.229E+02 0.237E+02 0.109E+03   0.886E+01 0.970E+01 -.342E+01
 -----------------------------------------------------------------------------------------------
   0.439E+01 -.643E+01 0.148E+02   -.984E-12 -.160E-11 0.139E-11   -.480E+01 0.654E+01 -.146E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.97011      7.38692      8.60168         0.016950      0.002053     -0.016562
     -1.41258      5.06337      7.74495        -0.001127     -0.002828     -0.027424
     12.18096      2.84941      1.55938        -0.015739     -0.007319      0.027524
      3.97702      9.12253      6.23350        -0.013429     -0.003638      0.012612
      3.92828      3.92258      6.22944        -0.008512     -0.011444      0.017078
     -1.24172     10.33587     10.88378        -0.004621     -0.003299     -0.012764
      8.50151      6.59921      3.20252         0.015589      0.002250     -0.001481
      8.43288      1.44742      3.26014        -0.017226     -0.021316      0.010075
      8.59788      8.95549     12.85743         0.001721      0.011110      0.015135
     -3.77024     11.43543     12.63046         0.001047     -0.011766     -0.002297
      5.54472      8.64471     12.85164         0.015784     -0.003280      0.006998
      8.49902      9.18970      1.80187         0.003516     -0.003875     -0.007793
      1.64841      2.80878      1.56892        -0.001064     -0.006695     -0.005431
     -1.29854      2.57879     12.61003        -0.010666      0.013201     -0.005576
      9.97424      4.11912      3.43796        -0.013041     -0.009935      0.003643
      5.43943      1.38586      2.97365         0.002775      0.011184     -0.007917
      1.70953      5.06063     10.78069         0.016960     -0.009246     -0.039329
      8.55671      1.21832      6.21045         0.002666     -0.000267     -0.008882
     -1.32964     10.40852      7.80111         0.007564      0.003988     -0.005917
      5.55686      6.64070      3.12469        -0.003713      0.001006     -0.008909
      1.76120     10.40273     11.12205        -0.011152      0.024942      0.000832
     -2.72513      7.74380     10.81479        -0.002406      0.008788      0.003893
      8.47002      6.42472      6.41375         0.008207     -0.001321      0.011276
     -1.33513      5.05857     10.90435         0.004232      0.042884      0.006035
      5.47253      1.36939      6.22155         0.008889     -0.010630      0.014486
      5.46123      6.50499      6.38565         0.006885     -0.001664      0.041321
     -2.91425      7.65037      7.65712         0.001597     -0.012335     -0.008154
      3.87258      4.09461      3.05216        -0.010266     -0.005831     -0.021065
      3.37839      7.84459     11.09316        -0.014450     -0.008778      0.015321
     10.08062      3.96524      6.51964         0.006930      0.000389      0.015643
      3.04393      0.11304      1.74919         0.005079      0.000099      0.002714
      1.52341      4.93383      7.67426        -0.017165     -0.012603      0.032254
      1.76050     10.35233      7.86525        -0.026121     -0.005684     -0.019630
      1.95678      2.71101     12.65900        -0.001666      0.024378      0.000744
      5.32852      9.24185      1.76910         0.016630      0.024050     -0.023565
      4.25749     11.50955     12.50381         0.019432     -0.003968      0.006212
     10.79072      0.25694      1.48501        -0.040388      0.019469      0.010307
     12.04612      1.09280      1.50420         0.010262      0.010832      0.003236
     -1.31277      8.71180     10.70748         0.003931      0.006451     -0.007667
      0.09636      5.38174     11.32810         0.004589      0.010037      0.011158
     -1.89675      6.50110      7.17814        -0.002599     -0.009053     -0.003577
      1.91889      6.36906      7.45221        -0.001947     -0.008428     -0.005571
      6.90145      1.64354      6.67009         0.005217      0.004092      0.009639
      5.02614     10.24064     12.26328        -0.004478      0.001241      0.009170
      6.74023      9.71805      1.89743        -0.031888      0.001434     -0.002663
     -5.17072     10.42259     12.60195         0.001295     -0.001658     -0.004847
      8.65156      2.99285      3.54747         0.017761      0.032908      0.013106
      4.76161      5.18856      6.87632        -0.005757      0.010009     -0.002098
      4.76873      2.98195      2.55811        -0.005641     -0.001700      0.004275
      2.33472      8.80830     11.64051        -0.001466      0.002299     -0.004139
      0.37457     10.02373      7.36359         0.016824     -0.003003     -0.007930
      9.07585      4.93183      7.14615        -0.006106     -0.002200      0.004570
      0.43220      2.59222     12.55457        -0.018731     -0.001711     -0.004874
      2.24637      1.33193      2.23882        -0.001605      0.002885     -0.010204
      7.06712      6.39243      2.44272        -0.010637     -0.011488      0.001085
     11.29210      3.25125      2.78256         0.010206      0.000541     -0.013217
     -2.42984     10.86263     11.78632        -0.005586      0.002262     -0.004021
     -1.76245      3.66129     11.30261        -0.005559     -0.020468     -0.004669
     11.37497      4.01010      7.43292        -0.010489      0.010474     -0.003370
      4.51735      7.65043      6.93409         0.013034     -0.015871     -0.004429
      4.91438      0.09502      6.80597        -0.000524     -0.017453      0.008324
      4.39389      7.48419     12.15532        -0.000718     -0.005244     -0.008304
      4.88808      8.25135      2.83187         0.004458      0.005570      0.018854
      4.41531      0.12127      2.43516        -0.005770     -0.003367     -0.007173
     -4.16857      7.51569      6.80752        -0.009090      0.000394      0.007548
      2.43943      3.89838     11.79246         0.006612     -0.020856      0.016839
      2.42639      3.97944      2.64496         0.025232      0.006782      0.012738
      2.95849     11.55568     11.73642        -0.021702     -0.003104     -0.011492
      8.88726      8.14553      3.09171        -0.001060      0.003024      0.005699
      2.36163     11.58660      7.22868        -0.003313     -0.007110     -0.000869
      2.39752      3.98232      6.79506         0.008207     -0.004571     -0.007621
     -4.08811      8.18846     11.67629        -0.006925      0.003041      0.005676
      9.59858      0.86323      2.15366         0.037791     -0.019232     -0.009913
     -0.02589      2.94747      1.64945         0.014671      0.003426     -0.001625
      0.18155     10.75677     11.53553        -0.003425     -0.009078     -0.001036
     -2.29831      6.10067     11.36357         0.024151     -0.033673     -0.005246
      0.07885      4.71277      7.13956         0.005641     -0.006363     -0.005888
      2.70292      9.14170      7.34127        -0.008209      0.011384     -0.008293
      4.59562      2.56919      6.79282        -0.018031      0.014119     -0.008649
      7.13971      8.34599     12.48764        -0.000828      0.001656     -0.001520
      4.35282     10.50413      2.08163         0.012739     -0.013095      0.012089
      2.59299      1.45347     12.12713         0.008216     -0.014871     -0.008384
      9.62026      5.59085      2.65933        -0.006617      0.004543      0.010983
      6.79608      6.63692      7.05834        -0.021693     -0.002051      0.000641
      7.05926      1.13512      2.52485         0.011584      0.008365      0.006515
     -2.22589      8.96286      7.35427         0.004137      0.030145      0.012512
      2.63542      6.54810     10.56296         0.007136      0.001167      0.014264
      4.37823      5.45740      2.65086        -0.001665      0.002027      0.006747
     11.81817      1.12884     12.38941         0.000833      0.011489      0.000690
     -4.42947     10.49358      2.07833         0.002860     -0.004449      0.000505
      9.60343      2.53765      6.63020        -0.007257     -0.020744     -0.001286
     11.80132      3.20208     14.26621        -0.010141      0.011116     -0.020942
     -1.35631     10.97152      9.38264         0.009059      0.001860     -0.000307
     -1.28261      5.06529      9.32980         0.003423      0.010005      0.046040
      4.02805      8.34497      9.79567         0.012235      0.015867     -0.007557
      5.31796      1.42387      4.73202        -0.004192      0.008871     -0.019276
      4.93201      8.75966      0.39448         0.005292     -0.001053     -0.007481
      3.25968      0.20028      0.25535         0.008088      0.009765      0.000283
     10.51203      4.38837      5.14460         0.010308      0.001785      0.012897
      5.40943      6.57747      4.89917        -0.000997     -0.005855     -0.045885
     -3.21080      7.40191      9.10813        -0.003384     -0.007106      0.004811
      1.63089      4.46402      9.11053        -0.004185      0.007378     -0.047377
      3.90601      4.04205      4.64530         0.001438      0.003965     -0.018834
      3.78232     11.47080     14.06027        -0.000421      0.002412     -0.010622
      8.80908      8.63164      0.22688         0.003371     -0.014044     -0.005328
      8.66600      0.60103      4.61694        -0.013968      0.001144      0.014499
      1.93092     10.35177      9.35125        -0.001852     -0.014695      0.048900
      2.36698      3.02214     14.09739         0.008384     -0.005598      0.000520
      8.22754      6.23529      4.77122        -0.000232      0.000357     -0.002035
 -----------------------------------------------------------------------------------
    total drift:                               -0.410714      0.110770      0.163765


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.50771840 eV

  energy  without entropy=    -1001.49442399  energy(sigma->0) =    -1001.50107120
 


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


    POTLOK:  cpu time      2.2965: real time      2.3027


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


 stress matrix after NEB project (eV)
     -0.11278      0.02527      0.06868
      0.02649     -0.09413     -0.02114
      0.06643     -0.01940     -0.18266
  FORCES: max atom, RMS     0.051094    0.022288
  FORCE total and by dimension    0.232693    0.048900
  Stress total and by dimension    0.257365    0.182656


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


    WAVPRE:  cpu time     11.4518: real time     11.5339
    FEWALD:  cpu time      0.0019: real time      0.0021
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45122.53 KBytes
  max/ min on nodes  :       1729.25        984.52

    ORTHCH:  cpu time      0.1712: real time      0.1716
    POTLOK:  cpu time      2.5571: real time      2.5639
    EDDIAG:  cpu time      0.5189: real time      0.5206
     LOOP+:  cpu time    124.4116: real time    124.8463


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




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


    TRIAL :  cpu time      2.8030: real time      2.8102
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8119: real time      2.8192

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.7034047E-02  (-0.9831640E-01)
 number of electron     770.9999956 magnetization       0.7800397
 augmentation part      163.9499116 magnetization       0.5336454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64587.26243503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.61952869
  PAW double counting   =     84597.79017962   -92034.13566141
  entropy T*S    EENTRO =        -0.01227818
  eigenvalues    EBANDS =    -21684.43381317
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50068436 eV

  energy without entropy =    -1001.48840618  energy(sigma->0) =    -1001.49454527


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




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


    TRIAL :  cpu time      3.1767: real time      3.1854
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1783: real time      3.1873

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.5350814E-02  (-0.5350813E-02)
 number of electron     770.9999956 magnetization       0.7800397
 augmentation part      163.9499116 magnetization       0.5336454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64587.26243503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.61952869
  PAW double counting   =     84597.79017962   -92034.13566141
  entropy T*S    EENTRO =        -0.01227821
  eigenvalues    EBANDS =    -21684.43916395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50603518 eV

  energy without entropy =    -1001.49375697  energy(sigma->0) =    -1001.49989607


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




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


    TRIAL :  cpu time      3.3613: real time      3.3702
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3630: real time      3.3720

 eigenvalue-minimisations  :  3970
 total energy-change (2. order) :-0.3540079E-03  (-0.3540075E-03)
 number of electron     770.9999956 magnetization       0.7800397
 augmentation part      163.9499116 magnetization       0.5336454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64587.26243503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.61952869
  PAW double counting   =     84597.79017962   -92034.13566141
  entropy T*S    EENTRO =        -0.01227822
  eigenvalues    EBANDS =    -21684.43951795
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50638918 eV

  energy without entropy =    -1001.49411097  energy(sigma->0) =    -1001.50025007


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




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


    TRIAL :  cpu time      3.3422: real time      3.3511
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      3.3439: real time      3.3529

 eigenvalue-minimisations  :  3760
 total energy-change (2. order) :-0.2245183E-04  (-0.2245336E-04)
 number of electron     770.9999956 magnetization       0.7800397
 augmentation part      163.9499116 magnetization       0.5336454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64587.26243503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.61952869
  PAW double counting   =     84597.79017962   -92034.13566141
  entropy T*S    EENTRO =        -0.01227822
  eigenvalues    EBANDS =    -21684.43954041
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50641164 eV

  energy without entropy =    -1001.49413342  energy(sigma->0) =    -1001.50027253


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




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


    TRIAL :  cpu time      3.4321: real time      3.4414
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      3.5835: real time      3.5935

 eigenvalue-minimisations  :  3950
 total energy-change (2. order) :-0.3290377E-05  (-0.3288882E-05)
 number of electron     770.9999948 magnetization       0.8028907
 augmentation part      163.9517535 magnetization       0.5417101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64587.26243503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.61952869
  PAW double counting   =     84597.79017962   -92034.13566141
  entropy T*S    EENTRO =        -0.01227822
  eigenvalues    EBANDS =    -21684.43954370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50641493 eV

  energy without entropy =    -1001.49413671  energy(sigma->0) =    -1001.50027582


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




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


    POTLOK:  cpu time      0.4688: real time      0.4699
    SETDIJ:  cpu time      1.7916: real time      1.7963
    TRIAL :  cpu time      1.9794: real time      1.9851
    CORREC:  cpu time      3.1605: real time      3.1689
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.5509: real time      7.5712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4127854E-02  (-0.9803160E-03)
 number of electron     770.9999948 magnetization       0.7951094
 augmentation part      163.9588222 magnetization       0.5392537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64578.29531342
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.20841241
  PAW double counting   =     84605.68665627   -92042.10390477
  entropy T*S    EENTRO =        -0.01263001
  eigenvalues    EBANDS =    -21692.91965445
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50228707 eV

  energy without entropy =    -1001.48965706  energy(sigma->0) =    -1001.49597207


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




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


    POTLOK:  cpu time      0.4524: real time      0.4537
    SETDIJ:  cpu time      1.8629: real time      1.8678
    TRIAL :  cpu time      1.9391: real time      1.9466
    CORREC:  cpu time     13.0018: real time     13.0372
    CHARGE:  cpu time      0.1557: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time     17.4126: real time     17.4626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9878908E-03  (-0.2147336E-04)
 number of electron     770.9999948 magnetization       0.7776950
 augmentation part      163.9577106 magnetization       0.5330467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64580.31675251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27008108
  PAW double counting   =     84607.61018960   -92044.70089912
  entropy T*S    EENTRO =        -0.01339584
  eigenvalues    EBANDS =    -21690.28705912
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50327496 eV

  energy without entropy =    -1001.48987912  energy(sigma->0) =    -1001.49657704


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




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


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.8489: real time      1.8537
    TRIAL :  cpu time      1.9027: real time      1.9081
    CORREC:  cpu time      3.2588: real time      3.2675
    CHARGE:  cpu time      0.1493: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.6275: real time      7.6486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6941200E-03  (-0.1655393E-03)
 number of electron     770.9999948 magnetization       0.7784262
 augmentation part      163.9556400 magnetization       0.5327960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64582.02628262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30354217
  PAW double counting   =     84608.62930169   -92045.45538832
  entropy T*S    EENTRO =        -0.01336426
  eigenvalues    EBANDS =    -21688.87554128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50396908 eV

  energy without entropy =    -1001.49060482  energy(sigma->0) =    -1001.49728695


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




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


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8385: real time      1.8433
    TRIAL :  cpu time      1.8459: real time      1.8511
    CORREC:  cpu time     13.3776: real time     13.4138
    CHARGE:  cpu time      0.1572: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time     17.6799: real time     17.7278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1271807E-03  (-0.3279161E-04)
 number of electron     770.9999948 magnetization       0.7822623
 augmentation part      163.9634300 magnetization       0.5323029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64581.80744644
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.30955164
  PAW double counting   =     84607.15411833   -92043.63948389
  entropy T*S    EENTRO =        -0.01319779
  eigenvalues    EBANDS =    -21689.44126676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50409626 eV

  energy without entropy =    -1001.49089847  energy(sigma->0) =    -1001.49749737


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




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


    POTLOK:  cpu time      0.4558: real time      0.4572
    SETDIJ:  cpu time      1.8505: real time      1.8554
    TRIAL :  cpu time      1.8422: real time      1.8471
    CORREC:  cpu time      3.2051: real time      3.2140
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.5214: real time      7.5422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2104120E-03  (-0.4659048E-03)
 number of electron     770.9999948 magnetization       0.7796673
 augmentation part      163.9658874 magnetization       0.5326343

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.03998772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.48010114
  PAW double counting   =     84601.75636521   -92038.22699449
  entropy T*S    EENTRO =        -0.01331056
  eigenvalues    EBANDS =    -21687.39438815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50430668 eV

  energy without entropy =    -1001.49099612  energy(sigma->0) =    -1001.49765140


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




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


    POTLOK:  cpu time      0.4573: real time      0.4583
    SETDIJ:  cpu time      1.8604: real time      1.8652
    TRIAL :  cpu time      1.8936: real time      1.8990
    CORREC:  cpu time      3.2735: real time      3.2822
    CHARGE:  cpu time      0.1495: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.6355: real time      7.6562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4652833E-03  (-0.7797227E-04)
 number of electron     770.9999948 magnetization       0.7805193
 augmentation part      163.9640033 magnetization       0.5333978

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.72844005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49168083
  PAW double counting   =     84602.98548019   -92039.75682608
  entropy T*S    EENTRO =        -0.01327360
  eigenvalues    EBANDS =    -21686.41715141
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50477196 eV

  energy without entropy =    -1001.49149836  energy(sigma->0) =    -1001.49813516


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




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


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8599: real time      1.8648
    TRIAL :  cpu time      1.8391: real time      1.8444
    CORREC:  cpu time      3.2844: real time      3.2932
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.5892: real time      7.6100

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7607242E-04  (-0.8376692E-05)
 number of electron     770.9999948 magnetization       0.7807283
 augmentation part      163.9636186 magnetization       0.5335727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.33738943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.47422569
  PAW double counting   =     84602.88589963   -92039.51308963
  entropy T*S    EENTRO =        -0.01326453
  eigenvalues    EBANDS =    -21686.93501582
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50484803 eV

  energy without entropy =    -1001.49158350  energy(sigma->0) =    -1001.49821577


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




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


    POTLOK:  cpu time      0.4659: real time      0.4673
    SETDIJ:  cpu time      1.8648: real time      1.8695
    TRIAL :  cpu time      1.8750: real time      1.8803
    CORREC:  cpu time      3.2545: real time      3.2635
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.6108: real time      7.6318

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5343798E-05  (-0.6082449E-05)
 number of electron     770.9999948 magnetization       0.7807399
 augmentation part      163.9635381 magnetization       0.5335936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.24768295
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46958528
  PAW double counting   =     84602.96549996   -92039.58016206
  entropy T*S    EENTRO =        -0.01326402
  eigenvalues    EBANDS =    -21687.03262419
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50485338 eV

  energy without entropy =    -1001.49158935  energy(sigma->0) =    -1001.49822136


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




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


    POTLOK:  cpu time      0.4549: real time      0.4560
    SETDIJ:  cpu time      1.8627: real time      1.8676
    TRIAL :  cpu time      1.8416: real time      1.8468
    CORREC:  cpu time      3.1981: real time      3.2067
    CHARGE:  cpu time      0.1682: real time      0.1686
    --------------------------------------------
      LOOP:  cpu time      7.5267: real time      7.5470

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3684967E-05  (-0.4934901E-05)
 number of electron     770.9999948 magnetization       0.7808211
 augmentation part      163.9633291 magnetization       0.5336314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.23081501
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46796627
  PAW double counting   =     84603.06865447   -92039.69432065
  entropy T*S    EENTRO =        -0.01326049
  eigenvalues    EBANDS =    -21687.03687323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50485706 eV

  energy without entropy =    -1001.49159657  energy(sigma->0) =    -1001.49822681


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




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


    POTLOK:  cpu time      0.5241: real time      0.5256
    SETDIJ:  cpu time      1.8688: real time      1.8737
    TRIAL :  cpu time      1.8560: real time      1.8612
    CORREC:  cpu time      3.2279: real time      3.2365
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.6280: real time      7.6490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3317167E-05  (-0.4172289E-05)
 number of electron     770.9999948 magnetization       0.7808727
 augmentation part      163.9631440 magnetization       0.5336548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.18888979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46561064
  PAW double counting   =     84603.13429521   -92039.75726797
  entropy T*S    EENTRO =        -0.01325826
  eigenvalues    EBANDS =    -21687.07914309
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50486038 eV

  energy without entropy =    -1001.49160212  energy(sigma->0) =    -1001.49823125


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




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


    POTLOK:  cpu time      0.4571: real time      0.4581
    SETDIJ:  cpu time      1.8630: real time      1.8678
    TRIAL :  cpu time      1.9116: real time      1.9170
    CORREC:  cpu time      3.2429: real time      3.2515
    CHARGE:  cpu time      0.1855: real time      0.1863
    --------------------------------------------
      LOOP:  cpu time      7.6613: real time      7.6820

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2829111E-05  (-0.3676677E-05)
 number of electron     770.9999948 magnetization       0.7809088
 augmentation part      163.9629761 magnetization       0.5336704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.15537658
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46362587
  PAW double counting   =     84603.19422184   -92039.81479227
  entropy T*S    EENTRO =        -0.01325669
  eigenvalues    EBANDS =    -21687.11307891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50486321 eV

  energy without entropy =    -1001.49160652  energy(sigma->0) =    -1001.49823486


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




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


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8571: real time      1.8619
    TRIAL :  cpu time      1.8950: real time      1.9003
    CORREC:  cpu time      3.2126: real time      3.2212
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.5715: real time      7.5920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2606845E-05  (-0.3314222E-05)
 number of electron     770.9999948 magnetization       0.7809354
 augmentation part      163.9628229 magnetization       0.5336812

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.12719075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46190595
  PAW double counting   =     84603.24860441   -92039.86684866
  entropy T*S    EENTRO =        -0.01325553
  eigenvalues    EBANDS =    -21687.14187520
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50486581 eV

  energy without entropy =    -1001.49161028  energy(sigma->0) =    -1001.49823805


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




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


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      1.8900: real time      1.8949
    TRIAL :  cpu time      1.8401: real time      1.8450
    CORREC:  cpu time      3.2652: real time      3.2742
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.6055: real time      7.6263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2484943E-05  (-0.3041437E-05)
 number of electron     770.9999948 magnetization       0.7809559
 augmentation part      163.9626820 magnetization       0.5336888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.10302893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46040002
  PAW double counting   =     84603.29818054   -92039.91420582
  entropy T*S    EENTRO =        -0.01325464
  eigenvalues    EBANDS =    -21687.16675369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50486830 eV

  energy without entropy =    -1001.49161366  energy(sigma->0) =    -1001.49824098


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




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


    POTLOK:  cpu time      0.4775: real time      0.4786
    SETDIJ:  cpu time      1.8413: real time      1.8461
    TRIAL :  cpu time      1.8769: real time      1.8823
    CORREC:  cpu time      3.2598: real time      3.2684
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.6062: real time      7.6270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2423491E-05  (-0.2833292E-05)
 number of electron     770.9999948 magnetization       0.7809723
 augmentation part      163.9625511 magnetization       0.5336944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.08201890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45906972
  PAW double counting   =     84603.34364183   -92039.95754745
  entropy T*S    EENTRO =        -0.01325393
  eigenvalues    EBANDS =    -21687.18855639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50487072 eV

  energy without entropy =    -1001.49161680  energy(sigma->0) =    -1001.49824376


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




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


    POTLOK:  cpu time      0.4554: real time      0.4567
    SETDIJ:  cpu time      1.8568: real time      1.8617
    TRIAL :  cpu time      1.9009: real time      1.9062
    CORREC:  cpu time      3.4101: real time      3.4192
    CHARGE:  cpu time      0.1511: real time      0.1514
    --------------------------------------------
      LOOP:  cpu time      7.7757: real time      7.7966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2405999E-05  (-0.2663524E-05)
 number of electron     770.9999948 magnetization       0.7809860
 augmentation part      163.9624285 magnetization       0.5336985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.06355802
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45788636
  PAW double counting   =     84603.38559597   -92039.99745914
  entropy T*S    EENTRO =        -0.01325333
  eigenvalues    EBANDS =    -21687.20787949
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50487313 eV

  energy without entropy =    -1001.49161979  energy(sigma->0) =    -1001.49824646


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      1.8512: real time      1.8560
    TRIAL :  cpu time      1.8697: real time      1.8747
    CORREC:  cpu time      3.2229: real time      3.2318
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.5520: real time      7.5728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2397937E-05  (-0.2522911E-05)
 number of electron     770.9999948 magnetization       0.7809976
 augmentation part      163.9623125 magnetization       0.5337015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.04728551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45683260
  PAW double counting   =     84603.42439346   -92040.03426518
  entropy T*S    EENTRO =        -0.01325283
  eigenvalues    EBANDS =    -21687.22509267
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50487553 eV

  energy without entropy =    -1001.49162270  energy(sigma->0) =    -1001.49824911


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




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


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8529: real time      1.8577
    TRIAL :  cpu time      1.8623: real time      1.8677
    CORREC:  cpu time      3.3190: real time      3.3278
    CHARGE:  cpu time      0.1532: real time      0.1538
    --------------------------------------------
      LOOP:  cpu time      7.6479: real time      7.6688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2393164E-05  (-0.2403234E-05)
 number of electron     770.9999948 magnetization       0.7810078
 augmentation part      163.9622019 magnetization       0.5337039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.03292469
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45589413
  PAW double counting   =     84603.46038690   -92040.06829082
  entropy T*S    EENTRO =        -0.01325238
  eigenvalues    EBANDS =    -21687.24048573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50487792 eV

  energy without entropy =    -1001.49162553  energy(sigma->0) =    -1001.49825173


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




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


    POTLOK:  cpu time      0.4853: real time      0.4865
    SETDIJ:  cpu time      1.8679: real time      1.8728
    TRIAL :  cpu time      1.8737: real time      1.8790
    CORREC:  cpu time      3.1930: real time      3.2016
    CHARGE:  cpu time      0.1875: real time      0.1880
    --------------------------------------------
      LOOP:  cpu time      7.6082: real time      7.6290

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2386776E-05  (-0.2308626E-05)
 number of electron     770.9999948 magnetization       0.7810169
 augmentation part      163.9620952 magnetization       0.5337057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.02028783
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45506107
  PAW double counting   =     84603.49383629   -92040.09976885
  entropy T*S    EENTRO =        -0.01325199
  eigenvalues    EBANDS =    -21687.25426371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50488031 eV

  energy without entropy =    -1001.49162832  energy(sigma->0) =    -1001.49825431


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




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


    POTLOK:  cpu time      0.4607: real time      0.4620
    SETDIJ:  cpu time      1.8453: real time      1.8499
    TRIAL :  cpu time      1.9387: real time      1.9442
    CORREC:  cpu time      3.3373: real time      3.3465
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.7329: real time      7.7541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2395449E-05  (-0.2217223E-05)
 number of electron     770.9999948 magnetization       0.7810251
 augmentation part      163.9619909 magnetization       0.5337072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64584.00920214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45432341
  PAW double counting   =     84603.52514483   -92040.12909540
  entropy T*S    EENTRO =        -0.01325163
  eigenvalues    EBANDS =    -21687.26659653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50488270 eV

  energy without entropy =    -1001.49163107  energy(sigma->0) =    -1001.49825689


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




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


    POTLOK:  cpu time      0.4583: real time      0.4594
    SETDIJ:  cpu time      1.8438: real time      1.8486
    TRIAL :  cpu time      1.9098: real time      1.9151
    CORREC:  cpu time      3.2134: real time      3.2219
    CHARGE:  cpu time      0.1506: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time      7.5769: real time      7.5972

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2381857E-05  (-0.2135136E-05)
 number of electron     770.9999948 magnetization       0.7810326
 augmentation part      163.9618866 magnetization       0.5337085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.99961169
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45367856
  PAW double counting   =     84603.55435623   -92040.15626547
  entropy T*S    EENTRO =        -0.01325131
  eigenvalues    EBANDS =    -21687.27758620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50488508 eV

  energy without entropy =    -1001.49163378  energy(sigma->0) =    -1001.49825943


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




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


    POTLOK:  cpu time      0.4586: real time      0.4600
    SETDIJ:  cpu time      1.8528: real time      1.8576
    TRIAL :  cpu time      1.8727: real time      1.8781
    CORREC:  cpu time      3.2499: real time      3.2585
    CHARGE:  cpu time      0.1523: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.5873: real time      7.6080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2348927E-05  (-0.2059508E-05)
 number of electron     770.9999948 magnetization       0.7810393
 augmentation part      163.9617790 magnetization       0.5337098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.99132530
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45311433
  PAW double counting   =     84603.58179184   -92040.18156536
  entropy T*S    EENTRO =        -0.01325101
  eigenvalues    EBANDS =    -21687.28744674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50488743 eV

  energy without entropy =    -1001.49163642  energy(sigma->0) =    -1001.49826193


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




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


    POTLOK:  cpu time      0.4630: real time      0.4644
    SETDIJ:  cpu time      1.8424: real time      1.8470
    TRIAL :  cpu time      1.9133: real time      1.9187
    CORREC:  cpu time      3.2239: real time      3.2329
    CHARGE:  cpu time      0.1758: real time      0.1762
    --------------------------------------------
      LOOP:  cpu time      7.6196: real time      7.6405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2263056E-05  (-0.1980047E-05)
 number of electron     770.9999948 magnetization       0.7810455
 augmentation part      163.9616669 magnetization       0.5337112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.98386629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45260033
  PAW double counting   =     84603.60808684   -92040.20566293
  entropy T*S    EENTRO =        -0.01325075
  eigenvalues    EBANDS =    -21687.29659174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50488970 eV

  energy without entropy =    -1001.49163895  energy(sigma->0) =    -1001.49826432


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




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


    POTLOK:  cpu time      0.4605: real time      0.4616
    SETDIJ:  cpu time      1.8464: real time      1.8512
    TRIAL :  cpu time      1.9341: real time      1.9395
    CORREC:  cpu time      3.2460: real time      3.2546
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.6376: real time      7.6584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2139277E-05  (-0.1905490E-05)
 number of electron     770.9999948 magnetization       0.7810511
 augmentation part      163.9615492 magnetization       0.5337124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97699316
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45212238
  PAW double counting   =     84603.63347066   -92040.22878473
  entropy T*S    EENTRO =        -0.01325050
  eigenvalues    EBANDS =    -21687.30525135
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50489183 eV

  energy without entropy =    -1001.49164133  energy(sigma->0) =    -1001.49826658


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      1.9204: real time      1.9254
    TRIAL :  cpu time      1.9085: real time      1.9138
    CORREC:  cpu time      3.1911: real time      3.1996
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.6285: real time      7.6493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2017856E-05  (-0.1833094E-05)
 number of electron     770.9999948 magnetization       0.7810565
 augmentation part      163.9614256 magnetization       0.5337136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97060206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45167518
  PAW double counting   =     84603.65802843   -92040.25097416
  entropy T*S    EENTRO =        -0.01325027
  eigenvalues    EBANDS =    -21687.31356585
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50489385 eV

  energy without entropy =    -1001.49164358  energy(sigma->0) =    -1001.49826872


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




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


    POTLOK:  cpu time      0.4597: real time      0.4611
    SETDIJ:  cpu time      1.8411: real time      1.8457
    TRIAL :  cpu time      1.9119: real time      1.9173
    CORREC:  cpu time      3.2569: real time      3.2659
    CHARGE:  cpu time      0.1649: real time      0.1653
    --------------------------------------------
      LOOP:  cpu time      7.6355: real time      7.6566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1901193E-05  (-0.1765211E-05)
 number of electron     770.9999948 magnetization       0.7810616
 augmentation part      163.9612962 magnetization       0.5337147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96467710
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45125845
  PAW double counting   =     84603.68175481   -92040.27218382
  entropy T*S    EENTRO =        -0.01325004
  eigenvalues    EBANDS =    -21687.32159293
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50489575 eV

  energy without entropy =    -1001.49164571  energy(sigma->0) =    -1001.49827073


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




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


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8769: real time      1.8818
    TRIAL :  cpu time      1.8848: real time      1.8901
    CORREC:  cpu time      3.2212: real time      3.2299
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.6048: real time      7.6253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794499E-05  (-0.1697214E-05)
 number of electron     770.9999948 magnetization       0.7810666
 augmentation part      163.9611614 magnetization       0.5337157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95921728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45087255
  PAW double counting   =     84603.70462677   -92040.29236917
  entropy T*S    EENTRO =        -0.01324983
  eigenvalues    EBANDS =    -21687.32935549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50489755 eV

  energy without entropy =    -1001.49164772  energy(sigma->0) =    -1001.49827263


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




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


    POTLOK:  cpu time      0.4657: real time      0.4670
    SETDIJ:  cpu time      1.8421: real time      1.8469
    TRIAL :  cpu time      1.9265: real time      1.9320
    CORREC:  cpu time      3.3620: real time      3.3709
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.7470: real time      7.7680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1690918E-05  (-0.1629531E-05)
 number of electron     770.9999948 magnetization       0.7810713
 augmentation part      163.9610220 magnetization       0.5337167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95423744
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45051852
  PAW double counting   =     84603.72661041   -92040.31148699
  entropy T*S    EENTRO =        -0.01324962
  eigenvalues    EBANDS =    -21687.33684903
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50489924 eV

  energy without entropy =    -1001.49164962  energy(sigma->0) =    -1001.49827443


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




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


    POTLOK:  cpu time      0.5108: real time      0.5123
    SETDIJ:  cpu time      1.8500: real time      1.8546
    TRIAL :  cpu time      1.9661: real time      1.9716
    CORREC:  cpu time      3.2392: real time      3.2481
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.7176: real time      7.7388

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1587337E-05  (-0.1561816E-05)
 number of electron     770.9999948 magnetization       0.7810759
 augmentation part      163.9608790 magnetization       0.5337176

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94970942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45019457
  PAW double counting   =     84603.74772753   -92040.32957386
  entropy T*S    EENTRO =        -0.01324942
  eigenvalues    EBANDS =    -21687.34408514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490083 eV

  energy without entropy =    -1001.49165140  energy(sigma->0) =    -1001.49827611


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




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


    POTLOK:  cpu time      0.4593: real time      0.4604
    SETDIJ:  cpu time      1.8515: real time      1.8563
    TRIAL :  cpu time      1.8425: real time      1.8479
    CORREC:  cpu time      3.2259: real time      3.2346
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5307: real time      7.5514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484950E-05  (-0.1491730E-05)
 number of electron     770.9999948 magnetization       0.7810803
 augmentation part      163.9607340 magnetization       0.5337186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94561368
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44989968
  PAW double counting   =     84603.76798354   -92040.34665789
  entropy T*S    EENTRO =        -0.01324923
  eigenvalues    EBANDS =    -21687.35105966
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490231 eV

  energy without entropy =    -1001.49165308  energy(sigma->0) =    -1001.49827770


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




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


    POTLOK:  cpu time      0.4920: real time      0.4934
    SETDIJ:  cpu time      1.8693: real time      1.8742
    TRIAL :  cpu time      1.8459: real time      1.8512
    CORREC:  cpu time      3.2070: real time      3.2155
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.5644: real time      7.5852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1381719E-05  (-0.1417002E-05)
 number of electron     770.9999948 magnetization       0.7810845
 augmentation part      163.9605892 magnetization       0.5337194

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94197462
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44963524
  PAW double counting   =     84603.78728357   -92040.36267231
  entropy T*S    EENTRO =        -0.01324905
  eigenvalues    EBANDS =    -21687.35772146
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490369 eV

  energy without entropy =    -1001.49165464  energy(sigma->0) =    -1001.49827917


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




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


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8469: real time      1.8518
    TRIAL :  cpu time      2.0124: real time      2.0180
    CORREC:  cpu time      3.2366: real time      3.2456
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.7123: real time      7.7335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1268098E-05  (-0.1339873E-05)
 number of electron     770.9999948 magnetization       0.7810884
 augmentation part      163.9604483 magnetization       0.5337203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93882362
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44940440
  PAW double counting   =     84603.80540124   -92040.37744694
  entropy T*S    EENTRO =        -0.01324888
  eigenvalues    EBANDS =    -21687.36398611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490496 eV

  energy without entropy =    -1001.49165608  energy(sigma->0) =    -1001.49828052


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




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


    POTLOK:  cpu time      0.4980: real time      0.4992
    SETDIJ:  cpu time      1.8969: real time      1.9019
    TRIAL :  cpu time      1.8391: real time      1.8443
    CORREC:  cpu time      3.2209: real time      3.2295
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.6055: real time      7.6263

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1140666E-05  (-0.1280495E-05)
 number of electron     770.9999948 magnetization       0.7810921
 augmentation part      163.9603124 magnetization       0.5337211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93617054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44920663
  PAW double counting   =     84603.82217552   -92040.39090576
  entropy T*S    EENTRO =        -0.01324872
  eigenvalues    EBANDS =    -21687.36975820
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490610 eV

  energy without entropy =    -1001.49165738  energy(sigma->0) =    -1001.49828174


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




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


    POTLOK:  cpu time      0.4626: real time      0.4639
    SETDIJ:  cpu time      1.8416: real time      1.8464
    TRIAL :  cpu time      1.9748: real time      1.9804
    CORREC:  cpu time      3.2207: real time      3.2293
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.6500: real time      7.6712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042703E-05  (-0.1235865E-05)
 number of electron     770.9999948 magnetization       0.7810956
 augmentation part      163.9601790 magnetization       0.5337220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93401283
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44904374
  PAW double counting   =     84603.83749181   -92040.40296391
  entropy T*S    EENTRO =        -0.01324857
  eigenvalues    EBANDS =    -21687.37501235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490714 eV

  energy without entropy =    -1001.49165858  energy(sigma->0) =    -1001.49828286


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




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


    POTLOK:  cpu time      0.4625: real time      0.4636
    SETDIJ:  cpu time      1.8933: real time      1.8982
    TRIAL :  cpu time      1.8452: real time      1.8504
    CORREC:  cpu time      3.2778: real time      3.2868
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.6402: real time      7.6611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9854557E-06  (-0.1204903E-05)
 number of electron     770.9999948 magnetization       0.7810991
 augmentation part      163.9600429 magnetization       0.5337228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93224241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44890549
  PAW double counting   =     84603.85198935   -92040.41419938
  entropy T*S    EENTRO =        -0.01324842
  eigenvalues    EBANDS =    -21687.37990772
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490813 eV

  energy without entropy =    -1001.49165971  energy(sigma->0) =    -1001.49828392


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




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


    POTLOK:  cpu time      0.4764: real time      0.4775
    SETDIJ:  cpu time      1.9292: real time      1.9343
    TRIAL :  cpu time      1.9302: real time      1.9356
    CORREC:  cpu time      3.3012: real time      3.3100
    CHARGE:  cpu time      0.1803: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time      7.8183: real time      7.8398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9780924E-06  (-0.1162151E-05)
 number of electron     770.9999948 magnetization       0.7811025
 augmentation part      163.9599044 magnetization       0.5337236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93075133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44878636
  PAW double counting   =     84603.86604551   -92040.42488183
  entropy T*S    EENTRO =        -0.01324827
  eigenvalues    EBANDS =    -21687.38465452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50490911 eV

  energy without entropy =    -1001.49166084  energy(sigma->0) =    -1001.49828497


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




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


    POTLOK:  cpu time      0.5382: real time      0.5395
    SETDIJ:  cpu time      1.8533: real time      1.8582
    TRIAL :  cpu time      1.8550: real time      1.8602
    CORREC:  cpu time      3.2223: real time      3.2311
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.6196: real time      7.6406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9609648E-06  (-0.1115094E-05)
 number of electron     770.9999948 magnetization       0.7811059
 augmentation part      163.9597647 magnetization       0.5337242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92951349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44868255
  PAW double counting   =     84603.88006831   -92040.43541736
  entropy T*S    EENTRO =        -0.01324812
  eigenvalues    EBANDS =    -21687.38927693
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491007 eV

  energy without entropy =    -1001.49166195  energy(sigma->0) =    -1001.49828601


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




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


    POTLOK:  cpu time      0.4659: real time      0.4673
    SETDIJ:  cpu time      1.8972: real time      1.9022
    TRIAL :  cpu time      1.8960: real time      1.9010
    CORREC:  cpu time      3.2928: real time      3.3018
    CHARGE:  cpu time      0.1543: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time      7.7073: real time      7.7281

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9341311E-06  (-0.1064323E-05)
 number of electron     770.9999948 magnetization       0.7811091
 augmentation part      163.9596261 magnetization       0.5337249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92855554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44859735
  PAW double counting   =     84603.89349347   -92040.44528522
  entropy T*S    EENTRO =        -0.01324798
  eigenvalues    EBANDS =    -21687.39370806
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491100 eV

  energy without entropy =    -1001.49166302  energy(sigma->0) =    -1001.49828701


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




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


    POTLOK:  cpu time      0.4971: real time      0.4983
    SETDIJ:  cpu time      1.8534: real time      1.8583
    TRIAL :  cpu time      1.8445: real time      1.8497
    CORREC:  cpu time      3.2034: real time      3.2120
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.5581: real time      7.5788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8908683E-06  (-0.1017298E-05)
 number of electron     770.9999948 magnetization       0.7811123
 augmentation part      163.9594897 magnetization       0.5337255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92784736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44852841
  PAW double counting   =     84603.90654930   -92040.45476838
  entropy T*S    EENTRO =        -0.01324784
  eigenvalues    EBANDS =    -21687.39792099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491189 eV

  energy without entropy =    -1001.49166405  energy(sigma->0) =    -1001.49828797


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




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


    POTLOK:  cpu time      0.5459: real time      0.5475
    SETDIJ:  cpu time      1.9475: real time      1.9526
    TRIAL :  cpu time      1.9166: real time      1.9222
    CORREC:  cpu time      3.2520: real time      3.2608
    CHARGE:  cpu time      0.1544: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.8175: real time      7.8390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8470524E-06  (-0.9671865E-06)
 number of electron     770.9999948 magnetization       0.7811154
 augmentation part      163.9593571 magnetization       0.5337262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92738693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44847590
  PAW double counting   =     84603.91890441   -92040.46358110
  entropy T*S    EENTRO =        -0.01324771
  eigenvalues    EBANDS =    -21687.40187228
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491274 eV

  energy without entropy =    -1001.49166503  energy(sigma->0) =    -1001.49828889


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




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


    POTLOK:  cpu time      0.4641: real time      0.4655
    SETDIJ:  cpu time      1.8663: real time      1.8712
    TRIAL :  cpu time      1.8407: real time      1.8456
    CORREC:  cpu time      3.2234: real time      3.2322
    CHARGE:  cpu time      0.1743: real time      0.1747
    --------------------------------------------
      LOOP:  cpu time      7.5700: real time      7.5905

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7899944E-06  (-0.9323554E-06)
 number of electron     770.9999948 magnetization       0.7811183
 augmentation part      163.9592275 magnetization       0.5337267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92712219
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44843672
  PAW double counting   =     84603.93056076   -92040.47175521
  entropy T*S    EENTRO =        -0.01324758
  eigenvalues    EBANDS =    -21687.40558101
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491353 eV

  energy without entropy =    -1001.49166595  energy(sigma->0) =    -1001.49828974


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




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


    POTLOK:  cpu time      0.4634: real time      0.4645
    SETDIJ:  cpu time      1.8610: real time      1.8658
    TRIAL :  cpu time      1.9012: real time      1.9066
    CORREC:  cpu time      3.2213: real time      3.2299
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.5986: real time      7.6194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7583294E-06  (-0.8936366E-06)
 number of electron     770.9999948 magnetization       0.7811212
 augmentation part      163.9591004 magnetization       0.5337274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92703525
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44840919
  PAW double counting   =     84603.94180452   -92040.47957935
  entropy T*S    EENTRO =        -0.01324746
  eigenvalues    EBANDS =    -21687.40906092
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491429 eV

  energy without entropy =    -1001.49166683  energy(sigma->0) =    -1001.49829056


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




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


    POTLOK:  cpu time      0.4701: real time      0.4715
    SETDIJ:  cpu time      1.8643: real time      1.8692
    TRIAL :  cpu time      1.8555: real time      1.8606
    CORREC:  cpu time      3.2206: real time      3.2291
    CHARGE:  cpu time      0.1533: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.5651: real time      7.5856

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7213821E-06  (-0.8583171E-06)
 number of electron     770.9999948 magnetization       0.7811240
 augmentation part      163.9589756 magnetization       0.5337279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92706896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44838967
  PAW double counting   =     84603.95242367   -92040.48681332
  entropy T*S    EENTRO =        -0.01324733
  eigenvalues    EBANDS =    -21687.41239372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491501 eV

  energy without entropy =    -1001.49166768  energy(sigma->0) =    -1001.49829134


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




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


    POTLOK:  cpu time      0.4713: real time      0.4727
    SETDIJ:  cpu time      1.9263: real time      1.9311
    TRIAL :  cpu time      2.0160: real time      2.0219
    CORREC:  cpu time      3.2244: real time      3.2330
    CHARGE:  cpu time      0.1813: real time      0.1818
    --------------------------------------------
      LOOP:  cpu time      7.8201: real time      7.8418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6940681E-06  (-0.8227293E-06)
 number of electron     770.9999948 magnetization       0.7811267
 augmentation part      163.9588540 magnetization       0.5337282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92722276
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44837845
  PAW double counting   =     84603.96270662   -92040.49377004
  entropy T*S    EENTRO =        -0.01324722
  eigenvalues    EBANDS =    -21687.41555575
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491570 eV

  energy without entropy =    -1001.49166849  energy(sigma->0) =    -1001.49829210


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




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


    POTLOK:  cpu time      0.4876: real time      0.4888
    SETDIJ:  cpu time      1.8734: real time      1.8783
    TRIAL :  cpu time      1.8409: real time      1.8461
    CORREC:  cpu time      3.2592: real time      3.2679
    CHARGE:  cpu time      0.1496: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.6118: real time      7.6324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6641785E-06  (-0.7933986E-06)
 number of electron     770.9999948 magnetization       0.7811294
 augmentation part      163.9587360 magnetization       0.5337285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92744154
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44837116
  PAW double counting   =     84603.97249657   -92040.50029902
  entropy T*S    EENTRO =        -0.01324710
  eigenvalues    EBANDS =    -21687.41859144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491637 eV

  energy without entropy =    -1001.49166927  energy(sigma->0) =    -1001.49829282


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8785: real time      1.8834
    TRIAL :  cpu time      1.9171: real time      1.9226
    CORREC:  cpu time      3.3132: real time      3.3221
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.7245: real time      7.7456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6423943E-06  (-0.7699868E-06)
 number of electron     770.9999948 magnetization       0.7811320
 augmentation part      163.9586214 magnetization       0.5337287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92771848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44836860
  PAW double counting   =     84603.98180739   -92040.50645252
  entropy T*S    EENTRO =        -0.01324699
  eigenvalues    EBANDS =    -21687.42147002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491701 eV

  energy without entropy =    -1001.49167003  energy(sigma->0) =    -1001.49829352


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




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


    POTLOK:  cpu time      0.4652: real time      0.4665
    SETDIJ:  cpu time      1.8615: real time      1.8663
    TRIAL :  cpu time      1.8859: real time      1.8913
    CORREC:  cpu time      3.2441: real time      3.2527
    CHARGE:  cpu time      0.1827: real time      0.1831
    --------------------------------------------
      LOOP:  cpu time      7.6404: real time      7.6613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6294285E-06  (-0.7486518E-06)
 number of electron     770.9999948 magnetization       0.7811346
 augmentation part      163.9585103 magnetization       0.5337289

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92802405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44836744
  PAW double counting   =     84603.99075115   -92040.51232472
  entropy T*S    EENTRO =        -0.01324687
  eigenvalues    EBANDS =    -21687.42423560
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491764 eV

  energy without entropy =    -1001.49167077  energy(sigma->0) =    -1001.49829420


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




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


    POTLOK:  cpu time      0.4767: real time      0.4778
    SETDIJ:  cpu time      1.8605: real time      1.8654
    TRIAL :  cpu time      1.8375: real time      1.8427
    CORREC:  cpu time      3.2918: real time      3.3005
    CHARGE:  cpu time      0.1498: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.6175: real time      7.6383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6172777E-06  (-0.7303740E-06)
 number of electron     770.9999948 magnetization       0.7811372
 augmentation part      163.9584026 magnetization       0.5337288

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92835771
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44836885
  PAW double counting   =     84603.99920428   -92040.51780629
  entropy T*S    EENTRO =        -0.01324676
  eigenvalues    EBANDS =    -21687.42687563
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491826 eV

  energy without entropy =    -1001.49167150  energy(sigma->0) =    -1001.49829488


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




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


    POTLOK:  cpu time      0.4655: real time      0.4666
    SETDIJ:  cpu time      1.8638: real time      1.8686
    TRIAL :  cpu time      1.8422: real time      1.8475
    CORREC:  cpu time      3.2287: real time      3.2373
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.5562: real time      7.5768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6092450E-06  (-0.7158917E-06)
 number of electron     770.9999948 magnetization       0.7811397
 augmentation part      163.9582980 magnetization       0.5337286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92869723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44837047
  PAW double counting   =     84604.00728517   -92040.52300749
  entropy T*S    EENTRO =        -0.01324665
  eigenvalues    EBANDS =    -21687.42941814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491887 eV

  energy without entropy =    -1001.49167222  energy(sigma->0) =    -1001.49829554


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




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


    POTLOK:  cpu time      0.4742: real time      0.4756
    SETDIJ:  cpu time      1.9051: real time      1.9101
    TRIAL :  cpu time      1.8850: real time      1.8901
    CORREC:  cpu time      3.2703: real time      3.2793
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.6871: real time      7.7083

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6055197E-06  (-0.7034060E-06)
 number of electron     770.9999948 magnetization       0.7811422
 augmentation part      163.9581963 magnetization       0.5337282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92902785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44837208
  PAW double counting   =     84604.01495697   -92040.52789446
  entropy T*S    EENTRO =        -0.01324654
  eigenvalues    EBANDS =    -21687.43187467
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50491947 eV

  energy without entropy =    -1001.49167293  energy(sigma->0) =    -1001.49829620


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




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


    POTLOK:  cpu time      0.4659: real time      0.4670
    SETDIJ:  cpu time      1.8660: real time      1.8709
    TRIAL :  cpu time      1.9441: real time      1.9496
    CORREC:  cpu time      3.2606: real time      3.2693
    CHARGE:  cpu time      0.1623: real time      0.1630
    --------------------------------------------
      LOOP:  cpu time      7.6998: real time      7.7210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6043992E-06  (-0.6916338E-06)
 number of electron     770.9999948 magnetization       0.7811447
 augmentation part      163.9580974 magnetization       0.5337277

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92933191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44837203
  PAW double counting   =     84604.02228842   -92040.53253106
  entropy T*S    EENTRO =        -0.01324643
  eigenvalues    EBANDS =    -21687.43426614
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492008 eV

  energy without entropy =    -1001.49167364  energy(sigma->0) =    -1001.49829686


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




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


    POTLOK:  cpu time      0.5422: real time      0.5435
    SETDIJ:  cpu time      1.8782: real time      1.8831
    TRIAL :  cpu time      1.8711: real time      1.8764
    CORREC:  cpu time      3.3043: real time      3.3132
    CHARGE:  cpu time      0.1769: real time      0.1773
    --------------------------------------------
      LOOP:  cpu time      7.7734: real time      7.7978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6052287E-06  (-0.6802362E-06)
 number of electron     770.9999948 magnetization       0.7811472
 augmentation part      163.9580010 magnetization       0.5337271

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92961604
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44837131
  PAW double counting   =     84604.02924519   -92040.53688201
  entropy T*S    EENTRO =        -0.01324632
  eigenvalues    EBANDS =    -21687.43658782
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492068 eV

  energy without entropy =    -1001.49167436  energy(sigma->0) =    -1001.49829752


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




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


    POTLOK:  cpu time      0.4659: real time      0.4673
    SETDIJ:  cpu time      1.8587: real time      1.8636
    TRIAL :  cpu time      1.8338: real time      1.8390
    CORREC:  cpu time      3.1970: real time      3.2056
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.5054: real time      7.5260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6070040E-06  (-0.6682210E-06)
 number of electron     770.9999948 magnetization       0.7811497
 augmentation part      163.9579070 magnetization       0.5337267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.92987717
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44836922
  PAW double counting   =     84604.03590998   -92040.54102180
  entropy T*S    EENTRO =        -0.01324621
  eigenvalues    EBANDS =    -21687.43885032
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492129 eV

  energy without entropy =    -1001.49167507  energy(sigma->0) =    -1001.49829818


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




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


    POTLOK:  cpu time      0.4657: real time      0.4668
    SETDIJ:  cpu time      1.9211: real time      1.9261
    TRIAL :  cpu time      1.8897: real time      1.8950
    CORREC:  cpu time      3.2902: real time      3.2993
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.7160: real time      7.7370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6077753E-06  (-0.6564612E-06)
 number of electron     770.9999948 magnetization       0.7811522
 augmentation part      163.9578151 magnetization       0.5337263

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93013923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44836761
  PAW double counting   =     84604.04225474   -92040.54491361
  entropy T*S    EENTRO =        -0.01324611
  eigenvalues    EBANDS =    -21687.44104031
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492190 eV

  energy without entropy =    -1001.49167579  energy(sigma->0) =    -1001.49829884


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




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


    POTLOK:  cpu time      0.4672: real time      0.4683
    SETDIJ:  cpu time      1.8570: real time      1.8618
    TRIAL :  cpu time      1.8398: real time      1.8450
    CORREC:  cpu time      3.2725: real time      3.2813
    CHARGE:  cpu time      0.1683: real time      0.1687
    --------------------------------------------
      LOOP:  cpu time      7.6059: real time      7.6265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6072805E-06  (-0.6445185E-06)
 number of electron     770.9999948 magnetization       0.7811547
 augmentation part      163.9577254 magnetization       0.5337260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93041594
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44836688
  PAW double counting   =     84604.04837934   -92040.54864259
  entropy T*S    EENTRO =        -0.01324600
  eigenvalues    EBANDS =    -21687.44315920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492250 eV

  energy without entropy =    -1001.49167651  energy(sigma->0) =    -1001.49829950


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




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


    POTLOK:  cpu time      0.4913: real time      0.4928
    SETDIJ:  cpu time      1.8769: real time      1.8818
    TRIAL :  cpu time      1.8708: real time      1.8762
    CORREC:  cpu time      3.2434: real time      3.2520
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6318: real time      7.6527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6058399E-06  (-0.6302662E-06)
 number of electron     770.9999948 magnetization       0.7811572
 augmentation part      163.9576378 magnetization       0.5337258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93071999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44836822
  PAW double counting   =     84604.05428194   -92040.55220615
  entropy T*S    EENTRO =        -0.01324589
  eigenvalues    EBANDS =    -21687.44519625
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492311 eV

  energy without entropy =    -1001.49167722  energy(sigma->0) =    -1001.49830016


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




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


    POTLOK:  cpu time      0.4670: real time      0.4681
    SETDIJ:  cpu time      1.8424: real time      1.8472
    TRIAL :  cpu time      1.8306: real time      1.8359
    CORREC:  cpu time      3.2666: real time      3.2753
    CHARGE:  cpu time      0.1590: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.5666: real time      7.5873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6000919E-06  (-0.6106142E-06)
 number of electron     770.9999948 magnetization       0.7811596
 augmentation part      163.9575530 magnetization       0.5337258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93109233
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44837378
  PAW double counting   =     84604.05995156   -92040.55558666
  entropy T*S    EENTRO =        -0.01324579
  eigenvalues    EBANDS =    -21687.44711929
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492371 eV

  energy without entropy =    -1001.49167792  energy(sigma->0) =    -1001.49830082


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




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


    POTLOK:  cpu time      0.4861: real time      0.4872
    SETDIJ:  cpu time      1.8643: real time      1.8692
    TRIAL :  cpu time      1.8643: real time      1.8696
    CORREC:  cpu time      3.2127: real time      3.2213
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.5780: real time      7.5984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5832117E-06  (-0.5927149E-06)
 number of electron     770.9999948 magnetization       0.7811619
 augmentation part      163.9574707 magnetization       0.5337259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93156590
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44838662
  PAW double counting   =     84604.06521612   -92040.55862541
  entropy T*S    EENTRO =        -0.01324568
  eigenvalues    EBANDS =    -21687.44888504
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492429 eV

  energy without entropy =    -1001.49167861  energy(sigma->0) =    -1001.49830145


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




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


    POTLOK:  cpu time      0.4683: real time      0.4696
    SETDIJ:  cpu time      1.8514: real time      1.8560
    TRIAL :  cpu time      1.9774: real time      1.9829
    CORREC:  cpu time      3.3578: real time      3.3670
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.8111: real time      7.8323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5681504E-06  (-0.5744242E-06)
 number of electron     770.9999948 magnetization       0.7811642
 augmentation part      163.9573911 magnetization       0.5337260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93212842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44840500
  PAW double counting   =     84604.07019984   -92040.56143639
  entropy T*S    EENTRO =        -0.01324558
  eigenvalues    EBANDS =    -21687.45051432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492486 eV

  energy without entropy =    -1001.49167928  energy(sigma->0) =    -1001.49830207


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




--------------------------------------- Iteration      2(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4979: real time      0.4991
    SETDIJ:  cpu time      1.8385: real time      1.8433
    TRIAL :  cpu time      1.9050: real time      1.9104
    CORREC:  cpu time      3.2805: real time      3.2895
    CHARGE:  cpu time      0.1486: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.6716: real time      7.6924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5512120E-06  (-0.5532947E-06)
 number of electron     770.9999948 magnetization       0.7811665
 augmentation part      163.9573143 magnetization       0.5337260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93277397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44842936
  PAW double counting   =     84604.07484055   -92040.56396449
  entropy T*S    EENTRO =        -0.01324549
  eigenvalues    EBANDS =    -21687.45200639
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492541 eV

  energy without entropy =    -1001.49167993  energy(sigma->0) =    -1001.49830267


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




--------------------------------------- Iteration      2(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4689: real time      0.4700
    SETDIJ:  cpu time      1.8675: real time      1.8724
    TRIAL :  cpu time      1.8400: real time      1.8451
    CORREC:  cpu time      3.2750: real time      3.2837
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.6024: real time      7.6227

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5287002E-06  (-0.5330418E-06)
 number of electron     770.9999948 magnetization       0.7811686
 augmentation part      163.9572400 magnetization       0.5337260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93348222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44845776
  PAW double counting   =     84604.07920198   -92040.56627689
  entropy T*S    EENTRO =        -0.01324539
  eigenvalues    EBANDS =    -21687.45337621
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492594 eV

  energy without entropy =    -1001.49168055  energy(sigma->0) =    -1001.49830325


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




--------------------------------------- Iteration      2(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4729
    SETDIJ:  cpu time      1.8540: real time      1.8589
    TRIAL :  cpu time      1.8764: real time      1.8815
    CORREC:  cpu time      3.3056: real time      3.3148
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.6571: real time      7.6784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5093025E-06  (-0.5124654E-06)
 number of electron     770.9999948 magnetization       0.7811708
 augmentation part      163.9571685 magnetization       0.5337258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93425815
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44849108
  PAW double counting   =     84604.08322346   -92040.56831270
  entropy T*S    EENTRO =        -0.01324530
  eigenvalues    EBANDS =    -21687.45461987
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492645 eV

  energy without entropy =    -1001.49168115  energy(sigma->0) =    -1001.49830380


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




--------------------------------------- Iteration      2(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4663: real time      0.4674
    SETDIJ:  cpu time      1.8577: real time      1.8625
    TRIAL :  cpu time      1.9390: real time      1.9444
    CORREC:  cpu time      3.3517: real time      3.3610
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      7.7698: real time      7.7910

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4879839E-06  (-0.4986824E-06)
 number of electron     770.9999948 magnetization       0.7811728
 augmentation part      163.9570989 magnetization       0.5337256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93507858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44852752
  PAW double counting   =     84604.08691136   -92040.57008223
  entropy T*S    EENTRO =        -0.01324521
  eigenvalues    EBANDS =    -21687.45575482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492694 eV

  energy without entropy =    -1001.49168173  energy(sigma->0) =    -1001.49830433


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




--------------------------------------- Iteration      2(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4685: real time      0.4696
    SETDIJ:  cpu time      1.8801: real time      1.8850
    TRIAL :  cpu time      1.9501: real time      1.9555
    CORREC:  cpu time      3.2919: real time      3.3006
    CHARGE:  cpu time      0.1767: real time      0.1775
    --------------------------------------------
      LOOP:  cpu time      7.7684: real time      7.7896

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4765607E-06  (-0.4866288E-06)
 number of electron     770.9999948 magnetization       0.7811748
 augmentation part      163.9570312 magnetization       0.5337253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93592151
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44856586
  PAW double counting   =     84604.09028282   -92040.57159472
  entropy T*S    EENTRO =        -0.01324512
  eigenvalues    EBANDS =    -21687.45680978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492742 eV

  energy without entropy =    -1001.49168229  energy(sigma->0) =    -1001.49830485


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




--------------------------------------- Iteration      2(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8478: real time      1.8526
    TRIAL :  cpu time      1.9115: real time      1.9170
    CORREC:  cpu time      3.3472: real time      3.3561
    CHARGE:  cpu time      0.1647: real time      0.1651
    --------------------------------------------
      LOOP:  cpu time      7.7398: real time      7.7608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4650356E-06  (-0.4752250E-06)
 number of electron     770.9999948 magnetization       0.7811768
 augmentation part      163.9569651 magnetization       0.5337251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93674731
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44860334
  PAW double counting   =     84604.09342318   -92040.57293583
  entropy T*S    EENTRO =        -0.01324504
  eigenvalues    EBANDS =    -21687.45782125
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492788 eV

  energy without entropy =    -1001.49168284  energy(sigma->0) =    -1001.49830536


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




--------------------------------------- Iteration      2(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4696
    SETDIJ:  cpu time      1.8481: real time      1.8529
    TRIAL :  cpu time      1.8728: real time      1.8788
    CORREC:  cpu time      3.2370: real time      3.2457
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.5761: real time      7.5974

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4526810E-06  (-0.4645370E-06)
 number of electron     770.9999948 magnetization       0.7811787
 augmentation part      163.9569001 magnetization       0.5337249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93755044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44863987
  PAW double counting   =     84604.09634119   -92040.57410795
  entropy T*S    EENTRO =        -0.01324496
  eigenvalues    EBANDS =    -21687.45880108
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492833 eV

  energy without entropy =    -1001.49168338  energy(sigma->0) =    -1001.49830585


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




--------------------------------------- Iteration      2(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4692: real time      0.4703
    SETDIJ:  cpu time      1.8931: real time      1.8980
    TRIAL :  cpu time      1.9425: real time      1.9479
    CORREC:  cpu time      3.5602: real time      3.5700
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      8.0149: real time      8.0366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4405447E-06  (-0.4521672E-06)
 number of electron     770.9999948 magnetization       0.7811805
 augmentation part      163.9568364 magnetization       0.5337246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93832443
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44867478
  PAW double counting   =     84604.09911460   -92040.57517864
  entropy T*S    EENTRO =        -0.01324488
  eigenvalues    EBANDS =    -21687.45976523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492877 eV

  energy without entropy =    -1001.49168390  energy(sigma->0) =    -1001.49830633


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




--------------------------------------- Iteration      2(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4716
    SETDIJ:  cpu time      1.8569: real time      1.8617
    TRIAL :  cpu time      1.8789: real time      1.8842
    CORREC:  cpu time      3.1980: real time      3.2066
    CHARGE:  cpu time      0.1484: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.5537: real time      7.5743

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4242174E-06  (-0.4364249E-06)
 number of electron     770.9999948 magnetization       0.7811823
 augmentation part      163.9567739 magnetization       0.5337242

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93907576
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44870883
  PAW double counting   =     84604.10177266   -92040.57617449
  entropy T*S    EENTRO =        -0.01324480
  eigenvalues    EBANDS =    -21687.46071067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492920 eV

  energy without entropy =    -1001.49168440  energy(sigma->0) =    -1001.49830680


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




--------------------------------------- Iteration      2(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4759: real time      0.4771
    SETDIJ:  cpu time      1.8565: real time      1.8613
    TRIAL :  cpu time      1.8585: real time      1.8637
    CORREC:  cpu time      3.2605: real time      3.2692
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.6023: real time      7.6229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4033936E-06  (-0.4196914E-06)
 number of electron     770.9999948 magnetization       0.7811839
 augmentation part      163.9567126 magnetization       0.5337238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.93984116
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44874418
  PAW double counting   =     84604.10429854   -92040.57707035
  entropy T*S    EENTRO =        -0.01324473
  eigenvalues    EBANDS =    -21687.46161113
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492960 eV

  energy without entropy =    -1001.49168487  energy(sigma->0) =    -1001.49830724


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




--------------------------------------- Iteration      2(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4729
    SETDIJ:  cpu time      1.8418: real time      1.8464
    TRIAL :  cpu time      1.8658: real time      1.8711
    CORREC:  cpu time      3.2907: real time      3.2999
    CHARGE:  cpu time      0.1571: real time      0.1575
    --------------------------------------------
      LOOP:  cpu time      7.6281: real time      7.6491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3808527E-06  (-0.4038898E-06)
 number of electron     770.9999948 magnetization       0.7811856
 augmentation part      163.9566523 magnetization       0.5337233

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94064108
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44878244
  PAW double counting   =     84604.10665484   -92040.57782315
  entropy T*S    EENTRO =        -0.01324466
  eigenvalues    EBANDS =    -21687.46245343
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50492998 eV

  energy without entropy =    -1001.49168533  energy(sigma->0) =    -1001.49830765


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




--------------------------------------- Iteration      2(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4682: real time      0.4693
    SETDIJ:  cpu time      1.8927: real time      1.8976
    TRIAL :  cpu time      1.9504: real time      1.9560
    CORREC:  cpu time      3.2553: real time      3.2639
    CHARGE:  cpu time      0.1715: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      7.7389: real time      7.7605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3602181E-06  (-0.3898817E-06)
 number of electron     770.9999948 magnetization       0.7811871
 augmentation part      163.9565929 magnetization       0.5337228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94147049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44882292
  PAW double counting   =     84604.10888135   -92040.57846708
  entropy T*S    EENTRO =        -0.01324459
  eigenvalues    EBANDS =    -21687.46324751
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493034 eV

  energy without entropy =    -1001.49168575  energy(sigma->0) =    -1001.49830805


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




--------------------------------------- Iteration      2(  76)  ---------------------------------------


    POTLOK:  cpu time      0.5434: real time      0.5447
    SETDIJ:  cpu time      1.8902: real time      1.8951
    TRIAL :  cpu time      1.8521: real time      1.8573
    CORREC:  cpu time      3.2016: real time      3.2102
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.6364: real time      7.6573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3423629E-06  (-0.3791821E-06)
 number of electron     770.9999948 magnetization       0.7811887
 augmentation part      163.9565340 magnetization       0.5337222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94232614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44886569
  PAW double counting   =     84604.11095670   -92040.57897873
  entropy T*S    EENTRO =        -0.01324452
  eigenvalues    EBANDS =    -21687.46399872
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493068 eV

  energy without entropy =    -1001.49168616  energy(sigma->0) =    -1001.49830842


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




--------------------------------------- Iteration      2(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4686: real time      0.4700
    SETDIJ:  cpu time      1.8892: real time      1.8942
    TRIAL :  cpu time      1.9757: real time      1.9813
    CORREC:  cpu time      3.2194: real time      3.2281
    CHARGE:  cpu time      0.1484: real time      0.1487
    --------------------------------------------
      LOOP:  cpu time      7.7021: real time      7.7234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3300811E-06  (-0.3698618E-06)
 number of electron     770.9999948 magnetization       0.7811901
 augmentation part      163.9564755 magnetization       0.5337217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94319429
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44890948
  PAW double counting   =     84604.11292858   -92040.57939850
  entropy T*S    EENTRO =        -0.01324446
  eigenvalues    EBANDS =    -21687.46472687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493101 eV

  energy without entropy =    -1001.49168656  energy(sigma->0) =    -1001.49830879


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




--------------------------------------- Iteration      2(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4843: real time      0.4857
    SETDIJ:  cpu time      1.8511: real time      1.8561
    TRIAL :  cpu time      1.8715: real time      1.8768
    CORREC:  cpu time      3.2207: real time      3.2293
    CHARGE:  cpu time      0.1504: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5788: real time      7.6004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3190798E-06  (-0.3620791E-06)
 number of electron     770.9999948 magnetization       0.7811916
 augmentation part      163.9564174 magnetization       0.5337212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94405958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44895362
  PAW double counting   =     84604.11479051   -92040.57972269
  entropy T*S    EENTRO =        -0.01324440
  eigenvalues    EBANDS =    -21687.46544385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493133 eV

  energy without entropy =    -1001.49168694  energy(sigma->0) =    -1001.49830914


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




--------------------------------------- Iteration      2(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4762
    SETDIJ:  cpu time      1.8747: real time      1.8796
    TRIAL :  cpu time      1.9829: real time      1.9884
    CORREC:  cpu time      3.4435: real time      3.4527
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.9315: real time      7.9529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3099995E-06  (-0.3539820E-06)
 number of electron     770.9999948 magnetization       0.7811929
 augmentation part      163.9563598 magnetization       0.5337208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94490692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44899683
  PAW double counting   =     84604.11658292   -92040.57999116
  entropy T*S    EENTRO =        -0.01324434
  eigenvalues    EBANDS =    -21687.46616403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493164 eV

  energy without entropy =    -1001.49168731  energy(sigma->0) =    -1001.49830948


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




--------------------------------------- Iteration      2(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4946: real time      0.4960
    SETDIJ:  cpu time      1.8854: real time      1.8903
    TRIAL :  cpu time      1.8981: real time      1.9035
    CORREC:  cpu time      3.2001: real time      3.2087
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.6275: real time      7.6486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2994930E-06  (-0.3468875E-06)
 number of electron     770.9999948 magnetization       0.7811943
 augmentation part      163.9563027 magnetization       0.5337203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94572532
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44903875
  PAW double counting   =     84604.11829181   -92040.58019793
  entropy T*S    EENTRO =        -0.01324428
  eigenvalues    EBANDS =    -21687.46689003
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493194 eV

  energy without entropy =    -1001.49168766  energy(sigma->0) =    -1001.49830980


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




--------------------------------------- Iteration      2(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4688: real time      0.4702
    SETDIJ:  cpu time      1.8468: real time      1.8514
    TRIAL :  cpu time      1.8671: real time      1.8724
    CORREC:  cpu time      3.2376: real time      3.2466
    CHARGE:  cpu time      0.1840: real time      0.1844
    --------------------------------------------
      LOOP:  cpu time      7.6051: real time      7.6262

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2913439E-06  (-0.3370697E-06)
 number of electron     770.9999948 magnetization       0.7811956
 augmentation part      163.9562466 magnetization       0.5337198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94651728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44907921
  PAW double counting   =     84604.11994953   -92040.58037211
  entropy T*S    EENTRO =        -0.01324422
  eigenvalues    EBANDS =    -21687.46762242
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493223 eV

  energy without entropy =    -1001.49168801  energy(sigma->0) =    -1001.49831012


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




--------------------------------------- Iteration      2(  82)  ---------------------------------------


    POTLOK:  cpu time      0.5048: real time      0.5060
    SETDIJ:  cpu time      1.8970: real time      1.9019
    TRIAL :  cpu time      1.9056: real time      1.9111
    CORREC:  cpu time      3.2372: real time      3.2458
    CHARGE:  cpu time      0.1710: real time      0.1714
    --------------------------------------------
      LOOP:  cpu time      7.7168: real time      7.7375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2787274E-06  (-0.3289836E-06)
 number of electron     770.9999948 magnetization       0.7811968
 augmentation part      163.9561914 magnetization       0.5337193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94728790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44911889
  PAW double counting   =     84604.12150155   -92040.58047322
  entropy T*S    EENTRO =        -0.01324417
  eigenvalues    EBANDS =    -21687.46834272
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493251 eV

  energy without entropy =    -1001.49168835  energy(sigma->0) =    -1001.49831043


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




--------------------------------------- Iteration      2(  83)  ---------------------------------------


    POTLOK:  cpu time      0.5071: real time      0.5085
    SETDIJ:  cpu time      1.8691: real time      1.8740
    TRIAL :  cpu time      1.9490: real time      1.9545
    CORREC:  cpu time      3.3401: real time      3.3491
    CHARGE:  cpu time      0.1674: real time      0.1678
    --------------------------------------------
      LOOP:  cpu time      7.8341: real time      7.8554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2702000E-06  (-0.3206807E-06)
 number of electron     770.9999948 magnetization       0.7811980
 augmentation part      163.9561373 magnetization       0.5337186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94804122
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44915769
  PAW double counting   =     84604.12297133   -92040.58051879
  entropy T*S    EENTRO =        -0.01324412
  eigenvalues    EBANDS =    -21687.46905273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493278 eV

  energy without entropy =    -1001.49168867  energy(sigma->0) =    -1001.49831073


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




--------------------------------------- Iteration      2(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4698: real time      0.4712
    SETDIJ:  cpu time      1.8510: real time      1.8558
    TRIAL :  cpu time      1.9099: real time      1.9154
    CORREC:  cpu time      3.1977: real time      3.2063
    CHARGE:  cpu time      0.1504: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5796: real time      7.6011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2612214E-06  (-0.3135655E-06)
 number of electron     770.9999948 magnetization       0.7811992
 augmentation part      163.9560842 magnetization       0.5337179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94877656
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44919585
  PAW double counting   =     84604.12432481   -92040.58048105
  entropy T*S    EENTRO =        -0.01324406
  eigenvalues    EBANDS =    -21687.46974709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493304 eV

  energy without entropy =    -1001.49168898  energy(sigma->0) =    -1001.49831101


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




--------------------------------------- Iteration      2(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4727: real time      0.4739
    SETDIJ:  cpu time      1.8733: real time      1.8782
    TRIAL :  cpu time      1.8866: real time      1.8919
    CORREC:  cpu time      3.2605: real time      3.2692
    CHARGE:  cpu time      0.1483: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.6421: real time      7.6633

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2546876E-06  (-0.3047056E-06)
 number of electron     770.9999948 magnetization       0.7812004
 augmentation part      163.9560324 magnetization       0.5337172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.94949132
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44923289
  PAW double counting   =     84604.12559118   -92040.58038653
  entropy T*S    EENTRO =        -0.01324401
  eigenvalues    EBANDS =    -21687.47043058
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493330 eV

  energy without entropy =    -1001.49168929  energy(sigma->0) =    -1001.49831129


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




--------------------------------------- Iteration      2(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.8673: real time      1.8722
    TRIAL :  cpu time      1.8826: real time      1.8879
    CORREC:  cpu time      3.2221: real time      3.2308
    CHARGE:  cpu time      0.1547: real time      0.1551
    --------------------------------------------
      LOOP:  cpu time      7.5974: real time      7.6179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2447923E-06  (-0.2973713E-06)
 number of electron     770.9999948 magnetization       0.7812015
 augmentation part      163.9559817 magnetization       0.5337164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95018507
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44926912
  PAW double counting   =     84604.12673757   -92040.58021240
  entropy T*S    EENTRO =        -0.01324397
  eigenvalues    EBANDS =    -21687.47109387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493354 eV

  energy without entropy =    -1001.49168958  energy(sigma->0) =    -1001.49831156


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




--------------------------------------- Iteration      2(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4744
    SETDIJ:  cpu time      2.0526: real time      2.0579
    TRIAL :  cpu time      2.0625: real time      2.0682
    CORREC:  cpu time      3.2625: real time      3.2712
    CHARGE:  cpu time      0.1555: real time      0.1559
    --------------------------------------------
      LOOP:  cpu time      8.0070: real time      8.0288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2382585E-06  (-0.2899113E-06)
 number of electron     770.9999948 magnetization       0.7812026
 augmentation part      163.9559321 magnetization       0.5337157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95086112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44930442
  PAW double counting   =     84604.12779738   -92040.57998337
  entropy T*S    EENTRO =        -0.01324392
  eigenvalues    EBANDS =    -21687.47174225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493378 eV

  energy without entropy =    -1001.49168987  energy(sigma->0) =    -1001.49831182


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




--------------------------------------- Iteration      2(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4832: real time      0.4846
    SETDIJ:  cpu time      1.9182: real time      1.9232
    TRIAL :  cpu time      1.9078: real time      1.9133
    CORREC:  cpu time      3.2182: real time      3.2268
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.6772: real time      7.6981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2312154E-06  (-0.2815397E-06)
 number of electron     770.9999948 magnetization       0.7812037
 augmentation part      163.9558837 magnetization       0.5337151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95152370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44933933
  PAW double counting   =     84604.12875941   -92040.57968858
  entropy T*S    EENTRO =        -0.01324387
  eigenvalues    EBANDS =    -21687.47237167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493401 eV

  energy without entropy =    -1001.49169014  energy(sigma->0) =    -1001.49831208


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




--------------------------------------- Iteration      2(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4721: real time      0.4732
    SETDIJ:  cpu time      1.8497: real time      1.8545
    TRIAL :  cpu time      1.9217: real time      1.9272
    CORREC:  cpu time      3.2695: real time      3.2783
    CHARGE:  cpu time      0.1608: real time      0.1615
    --------------------------------------------
      LOOP:  cpu time      7.6746: real time      7.6960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2224551E-06  (-0.2715064E-06)
 number of electron     770.9999948 magnetization       0.7812047
 augmentation part      163.9558367 magnetization       0.5337145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95217389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44937368
  PAW double counting   =     84604.12964950   -92040.57935315
  entropy T*S    EENTRO =        -0.01324383
  eigenvalues    EBANDS =    -21687.47298162
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493424 eV

  energy without entropy =    -1001.49169041  energy(sigma->0) =    -1001.49831232


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




--------------------------------------- Iteration      2(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4732: real time      0.4743
    SETDIJ:  cpu time      1.8940: real time      1.8989
    TRIAL :  cpu time      1.8458: real time      1.8510
    CORREC:  cpu time      3.2499: real time      3.2586
    CHARGE:  cpu time      0.1875: real time      0.1879
    --------------------------------------------
      LOOP:  cpu time      7.6513: real time      7.6720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2104935E-06  (-0.2606452E-06)
 number of electron     770.9999948 magnetization       0.7812057
 augmentation part      163.9557911 magnetization       0.5337141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95281512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44940792
  PAW double counting   =     84604.13046022   -92040.57897402
  entropy T*S    EENTRO =        -0.01324378
  eigenvalues    EBANDS =    -21687.47356474
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493445 eV

  energy without entropy =    -1001.49169067  energy(sigma->0) =    -1001.49831256


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




--------------------------------------- Iteration      2(  91)  ---------------------------------------


    POTLOK:  cpu time      0.4891: real time      0.4905
    SETDIJ:  cpu time      1.8467: real time      1.8515
    TRIAL :  cpu time      1.9027: real time      1.9083
    CORREC:  cpu time      3.4157: real time      3.4247
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.8043: real time      7.8256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1972803E-06  (-0.2496410E-06)
 number of electron     770.9999948 magnetization       0.7812067
 augmentation part      163.9557469 magnetization       0.5337137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95345147
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44944208
  PAW double counting   =     84604.13120912   -92040.57856697
  entropy T*S    EENTRO =        -0.01324374
  eigenvalues    EBANDS =    -21687.47411874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493464 eV

  energy without entropy =    -1001.49169091  energy(sigma->0) =    -1001.49831277


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




--------------------------------------- Iteration      2(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4742
    SETDIJ:  cpu time      1.8700: real time      1.8747
    TRIAL :  cpu time      1.8380: real time      1.8433
    CORREC:  cpu time      3.2140: real time      3.2229
    CHARGE:  cpu time      0.1503: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.5462: real time      7.5670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1834851E-06  (-0.2403954E-06)
 number of electron     770.9999948 magnetization       0.7812076
 augmentation part      163.9557039 magnetization       0.5337133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95408466
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44947649
  PAW double counting   =     84604.13189254   -92040.57812770
  entropy T*S    EENTRO =        -0.01324370
  eigenvalues    EBANDS =    -21687.47464287
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493483 eV

  energy without entropy =    -1001.49169113  energy(sigma->0) =    -1001.49831298


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




--------------------------------------- Iteration      2(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4801: real time      0.4813
    SETDIJ:  cpu time      1.8418: real time      1.8466
    TRIAL :  cpu time      1.8649: real time      1.8702
    CORREC:  cpu time      3.2392: real time      3.2479
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.5801: real time      7.6008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1733861E-06  (-0.2309000E-06)
 number of electron     770.9999948 magnetization       0.7812086
 augmentation part      163.9556621 magnetization       0.5337129

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95471635
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44951102
  PAW double counting   =     84604.13254403   -92040.57768157
  entropy T*S    EENTRO =        -0.01324366
  eigenvalues    EBANDS =    -21687.47514355
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493500 eV

  energy without entropy =    -1001.49169134  energy(sigma->0) =    -1001.49831317


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




--------------------------------------- Iteration      2(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4712: real time      0.4726
    SETDIJ:  cpu time      1.8440: real time      1.8488
    TRIAL :  cpu time      1.8767: real time      1.8820
    CORREC:  cpu time      3.2679: real time      3.2767
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.6088: real time      7.6296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1623266E-06  (-0.2215191E-06)
 number of electron     770.9999948 magnetization       0.7812095
 augmentation part      163.9556215 magnetization       0.5337126

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95534629
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44954579
  PAW double counting   =     84604.13315619   -92040.57722350
  entropy T*S    EENTRO =        -0.01324362
  eigenvalues    EBANDS =    -21687.47561881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493516 eV

  energy without entropy =    -1001.49169155  energy(sigma->0) =    -1001.49831335


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




--------------------------------------- Iteration      2(  95)  ---------------------------------------


    POTLOK:  cpu time      0.5092: real time      0.5104
    SETDIJ:  cpu time      1.8807: real time      1.8856
    TRIAL :  cpu time      1.8812: real time      1.8865
    CORREC:  cpu time      3.2812: real time      3.2902
    CHARGE:  cpu time      0.1515: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.7047: real time      7.7260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1516455E-06  (-0.2133823E-06)
 number of electron     770.9999948 magnetization       0.7812104
 augmentation part      163.9555820 magnetization       0.5337123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95597379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44958066
  PAW double counting   =     84604.13373992   -92040.57676400
  entropy T*S    EENTRO =        -0.01324358
  eigenvalues    EBANDS =    -21687.47606961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493531 eV

  energy without entropy =    -1001.49169174  energy(sigma->0) =    -1001.49831353


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




--------------------------------------- Iteration      2(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4732: real time      0.4743
    SETDIJ:  cpu time      1.8561: real time      1.8609
    TRIAL :  cpu time      1.8375: real time      1.8426
    CORREC:  cpu time      3.2290: real time      3.2376
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.5453: real time      7.5658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1433655E-06  (-0.2063441E-06)
 number of electron     770.9999948 magnetization       0.7812113
 augmentation part      163.9555435 magnetization       0.5337120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95660191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44961585
  PAW double counting   =     84604.13429248   -92040.57629618
  entropy T*S    EENTRO =        -0.01324354
  eigenvalues    EBANDS =    -21687.47649724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493546 eV

  energy without entropy =    -1001.49169192  energy(sigma->0) =    -1001.49831369


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




--------------------------------------- Iteration      2(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4692: real time      0.4706
    SETDIJ:  cpu time      1.8661: real time      1.8709
    TRIAL :  cpu time      1.8799: real time      1.8849
    CORREC:  cpu time      3.3170: real time      3.3263
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.6821: real time      7.7032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1362787E-06  (-0.2001124E-06)
 number of electron     770.9999948 magnetization       0.7812121
 augmentation part      163.9555058 magnetization       0.5337118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95722168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44965076
  PAW double counting   =     84604.13482564   -92040.57583105
  entropy T*S    EENTRO =        -0.01324350
  eigenvalues    EBANDS =    -21687.47691084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493559 eV

  energy without entropy =    -1001.49169209  energy(sigma->0) =    -1001.49831384


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




--------------------------------------- Iteration      2(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4691: real time      0.4702
    SETDIJ:  cpu time      1.8791: real time      1.8840
    TRIAL :  cpu time      1.8692: real time      1.8745
    CORREC:  cpu time      3.2973: real time      3.3060
    CHARGE:  cpu time      0.1496: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.6653: real time      7.6862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1302251E-06  (-0.1945073E-06)
 number of electron     770.9999948 magnetization       0.7812130
 augmentation part      163.9554690 magnetization       0.5337116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95782767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44968505
  PAW double counting   =     84604.13534619   -92040.57537497
  entropy T*S    EENTRO =        -0.01324346
  eigenvalues    EBANDS =    -21687.47731594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493572 eV

  energy without entropy =    -1001.49169226  energy(sigma->0) =    -1001.49831399


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




--------------------------------------- Iteration      2(  99)  ---------------------------------------


    POTLOK:  cpu time      0.4708: real time      0.4720
    SETDIJ:  cpu time      1.8469: real time      1.8517
    TRIAL :  cpu time      1.8825: real time      1.8878
    CORREC:  cpu time      3.2742: real time      3.2830
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6238: real time      7.6446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1249864E-06  (-0.1891676E-06)
 number of electron     770.9999948 magnetization       0.7812139
 augmentation part      163.9554330 magnetization       0.5337114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95841638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44971849
  PAW double counting   =     84604.13585461   -92040.57492773
  entropy T*S    EENTRO =        -0.01324343
  eigenvalues    EBANDS =    -21687.47771649
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493585 eV

  energy without entropy =    -1001.49169242  energy(sigma->0) =    -1001.49831414


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




--------------------------------------- Iteration      2( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4736
    SETDIJ:  cpu time      1.8510: real time      1.8558
    TRIAL :  cpu time      1.8393: real time      1.8442
    CORREC:  cpu time      3.2282: real time      3.2373
    CHARGE:  cpu time      0.1589: real time      0.1593
    --------------------------------------------
      LOOP:  cpu time      7.5507: real time      7.5716

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201988E-06  (-0.1843036E-06)
 number of electron     770.9999948 magnetization       0.7812147
 augmentation part      163.9553977 magnetization       0.5337113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95898584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44975097
  PAW double counting   =     84604.13634813   -92040.57448695
  entropy T*S    EENTRO =        -0.01324339
  eigenvalues    EBANDS =    -21687.47811396
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493597 eV

  energy without entropy =    -1001.49169258  energy(sigma->0) =    -1001.49831428


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




--------------------------------------- Iteration      2( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4740
    SETDIJ:  cpu time      1.8563: real time      1.8612
    TRIAL :  cpu time      1.8859: real time      1.8912
    CORREC:  cpu time      3.2764: real time      3.2850
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.6417: real time      7.6623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1157168E-06  (-0.1798472E-06)
 number of electron     770.9999948 magnetization       0.7812156
 augmentation part      163.9553632 magnetization       0.5337112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.95953611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44978248
  PAW double counting   =     84604.13682391   -92040.57404846
  entropy T*S    EENTRO =        -0.01324335
  eigenvalues    EBANDS =    -21687.47850963
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493609 eV

  energy without entropy =    -1001.49169273  energy(sigma->0) =    -1001.49831441


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




--------------------------------------- Iteration      2( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4750: real time      0.4764
    SETDIJ:  cpu time      1.9097: real time      1.9147
    TRIAL :  cpu time      1.8678: real time      1.8730
    CORREC:  cpu time      3.2992: real time      3.3080
    CHARGE:  cpu time      0.1576: real time      0.1580
    --------------------------------------------
      LOOP:  cpu time      7.7102: real time      7.7311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1123844E-06  (-0.1758616E-06)
 number of electron     770.9999948 magnetization       0.7812164
 augmentation part      163.9553293 magnetization       0.5337112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96006797
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44981307
  PAW double counting   =     84604.13728091   -92040.57361004
  entropy T*S    EENTRO =        -0.01324331
  eigenvalues    EBANDS =    -21687.47890393
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493620 eV

  energy without entropy =    -1001.49169288  energy(sigma->0) =    -1001.49831454


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




--------------------------------------- Iteration      2( 103)  ---------------------------------------


    POTLOK:  cpu time      0.5292: real time      0.5307
    SETDIJ:  cpu time      1.8630: real time      1.8678
    TRIAL :  cpu time      1.8759: real time      1.8812
    CORREC:  cpu time      3.2619: real time      3.2706
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.6799: real time      7.7008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097505E-06  (-0.1722305E-06)
 number of electron     770.9999948 magnetization       0.7812173
 augmentation part      163.9552960 magnetization       0.5337111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96058238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44984283
  PAW double counting   =     84604.13771580   -92040.57316674
  entropy T*S    EENTRO =        -0.01324328
  eigenvalues    EBANDS =    -21687.47929762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493631 eV

  energy without entropy =    -1001.49169303  energy(sigma->0) =    -1001.49831467


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




--------------------------------------- Iteration      2( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4725: real time      0.4737
    SETDIJ:  cpu time      1.8783: real time      1.8833
    TRIAL :  cpu time      1.8420: real time      1.8473
    CORREC:  cpu time      3.2215: real time      3.2301
    CHARGE:  cpu time      0.1524: real time      0.1531
    --------------------------------------------
      LOOP:  cpu time      7.5678: real time      7.5886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1077569E-06  (-0.1692724E-06)
 number of electron     770.9999948 magnetization       0.7812182
 augmentation part      163.9552632 magnetization       0.5337111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96107938
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44987173
  PAW double counting   =     84604.13813143   -92040.57272046
  entropy T*S    EENTRO =        -0.01324324
  eigenvalues    EBANDS =    -21687.47969157
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493642 eV

  energy without entropy =    -1001.49169318  energy(sigma->0) =    -1001.49831480


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




--------------------------------------- Iteration      2( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4725
    SETDIJ:  cpu time      1.8857: real time      1.8906
    TRIAL :  cpu time      1.8790: real time      1.8843
    CORREC:  cpu time      3.2689: real time      3.2776
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6544: real time      7.6752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1067092E-06  (-0.1668762E-06)
 number of electron     770.9999948 magnetization       0.7812191
 augmentation part      163.9552308 magnetization       0.5337110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96155953
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44989982
  PAW double counting   =     84604.13852345   -92040.57226438
  entropy T*S    EENTRO =        -0.01324320
  eigenvalues    EBANDS =    -21687.48008775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493652 eV

  energy without entropy =    -1001.49169332  energy(sigma->0) =    -1001.49831492


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




--------------------------------------- Iteration      2( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4705: real time      0.4718
    SETDIJ:  cpu time      1.8401: real time      1.8448
    TRIAL :  cpu time      1.9186: real time      1.9274
    CORREC:  cpu time      3.3857: real time      3.3950
    CHARGE:  cpu time      0.1518: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.7677: real time      7.7925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1064473E-06  (-0.1649117E-06)
 number of electron     770.9999948 magnetization       0.7812200
 augmentation part      163.9551987 magnetization       0.5337110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96201961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44992691
  PAW double counting   =     84604.13889145   -92040.57179712
  entropy T*S    EENTRO =        -0.01324316
  eigenvalues    EBANDS =    -21687.48049017
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493663 eV

  energy without entropy =    -1001.49169347  energy(sigma->0) =    -1001.49831505


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




--------------------------------------- Iteration      2( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4728
    SETDIJ:  cpu time      1.8776: real time      1.8825
    TRIAL :  cpu time      1.8595: real time      1.8648
    CORREC:  cpu time      3.2169: real time      3.2256
    CHARGE:  cpu time      0.1484: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.5753: real time      7.5960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065200E-06  (-0.1630874E-06)
 number of electron     770.9999948 magnetization       0.7812209
 augmentation part      163.9551670 magnetization       0.5337111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96245767
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44995288
  PAW double counting   =     84604.13924083   -92040.57132293
  entropy T*S    EENTRO =        -0.01324312
  eigenvalues    EBANDS =    -21687.48090180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493674 eV

  energy without entropy =    -1001.49169361  energy(sigma->0) =    -1001.49831517


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




--------------------------------------- Iteration      2( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4739
    SETDIJ:  cpu time      1.8497: real time      1.8546
    TRIAL :  cpu time      1.8673: real time      1.8727
    CORREC:  cpu time      3.2347: real time      3.2433
    CHARGE:  cpu time      0.1519: real time      0.1523
    --------------------------------------------
      LOOP:  cpu time      7.5772: real time      7.5980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1070293E-06  (-0.1611207E-06)
 number of electron     770.9999948 magnetization       0.7812218
 augmentation part      163.9551357 magnetization       0.5337111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96287653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44997787
  PAW double counting   =     84604.13957381   -92040.57084324
  entropy T*S    EENTRO =        -0.01324308
  eigenvalues    EBANDS =    -21687.48132074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493684 eV

  energy without entropy =    -1001.49169376  energy(sigma->0) =    -1001.49831530


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




--------------------------------------- Iteration      2( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4724: real time      0.4739
    SETDIJ:  cpu time      1.8691: real time      1.8739
    TRIAL :  cpu time      1.8446: real time      1.8496
    CORREC:  cpu time      3.2227: real time      3.2317
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.5589: real time      7.5796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072040E-06  (-0.1598449E-06)
 number of electron     770.9999948 magnetization       0.7812227
 augmentation part      163.9551046 magnetization       0.5337112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96327724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45000193
  PAW double counting   =     84604.13989068   -92040.57035911
  entropy T*S    EENTRO =        -0.01324304
  eigenvalues    EBANDS =    -21687.48174525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493695 eV

  energy without entropy =    -1001.49169391  energy(sigma->0) =    -1001.49831543


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




--------------------------------------- Iteration      2( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4741
    SETDIJ:  cpu time      1.8599: real time      1.8648
    TRIAL :  cpu time      1.9311: real time      1.9367
    CORREC:  cpu time      3.2697: real time      3.2785
    CHARGE:  cpu time      0.1556: real time      0.1560
    --------------------------------------------
      LOOP:  cpu time      7.6906: real time      7.7115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081207E-06  (-0.1587818E-06)
 number of electron     770.9999948 magnetization       0.7812237
 augmentation part      163.9550738 magnetization       0.5337113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96365760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45002494
  PAW double counting   =     84604.14019333   -92040.56987067
  entropy T*S    EENTRO =        -0.01324300
  eigenvalues    EBANDS =    -21687.48217913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493706 eV

  energy without entropy =    -1001.49169406  energy(sigma->0) =    -1001.49831556


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




--------------------------------------- Iteration      2( 111)  ---------------------------------------


    POTLOK:  cpu time      0.4732: real time      0.4746
    SETDIJ:  cpu time      1.8548: real time      1.8596
    TRIAL :  cpu time      1.9278: real time      1.9333
    CORREC:  cpu time      3.2144: real time      3.2230
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6196: real time      7.6406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092703E-06  (-0.1576472E-06)
 number of electron     770.9999948 magnetization       0.7812246
 augmentation part      163.9550433 magnetization       0.5337115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96401770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45004688
  PAW double counting   =     84604.14048215   -92040.56937792
  entropy T*S    EENTRO =        -0.01324296
  eigenvalues    EBANDS =    -21687.48262269
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493717 eV

  energy without entropy =    -1001.49169421  energy(sigma->0) =    -1001.49831569


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




--------------------------------------- Iteration      2( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4736
    SETDIJ:  cpu time      1.8819: real time      1.8866
    TRIAL :  cpu time      1.8536: real time      1.8589
    CORREC:  cpu time      3.2253: real time      3.2343
    CHARGE:  cpu time      0.1723: real time      0.1727
    --------------------------------------------
      LOOP:  cpu time      7.6067: real time      7.6275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102453E-06  (-0.1555873E-06)
 number of electron     770.9999948 magnetization       0.7812256
 augmentation part      163.9550133 magnetization       0.5337117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96435607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45006765
  PAW double counting   =     84604.14076306   -92040.56888782
  entropy T*S    EENTRO =        -0.01324292
  eigenvalues    EBANDS =    -21687.48307624
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493728 eV

  energy without entropy =    -1001.49169436  energy(sigma->0) =    -1001.49831582


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




--------------------------------------- Iteration      2( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4910: real time      0.4921
    SETDIJ:  cpu time      1.8630: real time      1.8679
    TRIAL :  cpu time      1.8871: real time      1.8924
    CORREC:  cpu time      3.2351: real time      3.2438
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.6260: real time      7.6469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1091830E-06  (-0.1536458E-06)
 number of electron     770.9999948 magnetization       0.7812266
 augmentation part      163.9549836 magnetization       0.5337119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96467267
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45008721
  PAW double counting   =     84604.14103806   -92040.56840630
  entropy T*S    EENTRO =        -0.01324287
  eigenvalues    EBANDS =    -21687.48353588
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493739 eV

  energy without entropy =    -1001.49169451  energy(sigma->0) =    -1001.49831595


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




--------------------------------------- Iteration      2( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4704: real time      0.4718
    SETDIJ:  cpu time      1.8834: real time      1.8883
    TRIAL :  cpu time      1.9124: real time      1.9188
    CORREC:  cpu time      3.3734: real time      3.3824
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.7890: real time      7.8115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1084118E-06  (-0.1520402E-06)
 number of electron     770.9999948 magnetization       0.7812276
 augmentation part      163.9549544 magnetization       0.5337122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96496980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45010566
  PAW double counting   =     84604.14131103   -92040.56793654
  entropy T*S    EENTRO =        -0.01324283
  eigenvalues    EBANDS =    -21687.48400009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493749 eV

  energy without entropy =    -1001.49169466  energy(sigma->0) =    -1001.49831608


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




--------------------------------------- Iteration      2( 115)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4770
    SETDIJ:  cpu time      1.8511: real time      1.8559
    TRIAL :  cpu time      1.8907: real time      1.8958
    CORREC:  cpu time      3.2195: real time      3.2284
    CHARGE:  cpu time      0.1486: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.5867: real time      7.6072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1080916E-06  (-0.1504059E-06)
 number of electron     770.9999948 magnetization       0.7812285
 augmentation part      163.9549255 magnetization       0.5337124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96524876
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45012307
  PAW double counting   =     84604.14158415   -92040.56747937
  entropy T*S    EENTRO =        -0.01324279
  eigenvalues    EBANDS =    -21687.48446898
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493760 eV

  energy without entropy =    -1001.49169481  energy(sigma->0) =    -1001.49831621


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




--------------------------------------- Iteration      2( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4726: real time      0.4737
    SETDIJ:  cpu time      1.8752: real time      1.8801
    TRIAL :  cpu time      1.9182: real time      1.9236
    CORREC:  cpu time      3.2234: real time      3.2319
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6386: real time      7.6595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1080334E-06  (-0.1489098E-06)
 number of electron     770.9999948 magnetization       0.7812295
 augmentation part      163.9548969 magnetization       0.5337127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96551456
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45013972
  PAW double counting   =     84604.14185151   -92040.56702789
  entropy T*S    EENTRO =        -0.01324275
  eigenvalues    EBANDS =    -21687.48493881
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493771 eV

  energy without entropy =    -1001.49169496  energy(sigma->0) =    -1001.49831634


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




--------------------------------------- Iteration      2( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4722: real time      0.4735
    SETDIJ:  cpu time      1.8706: real time      1.8755
    TRIAL :  cpu time      1.8838: real time      1.8890
    CORREC:  cpu time      3.2475: real time      3.2562
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.6233: real time      7.6440

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1079898E-06  (-0.1475261E-06)
 number of electron     770.9999948 magnetization       0.7812304
 augmentation part      163.9548687 magnetization       0.5337131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96576933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45015573
  PAW double counting   =     84604.14211016   -92040.56657823
  entropy T*S    EENTRO =        -0.01324271
  eigenvalues    EBANDS =    -21687.48540851
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493782 eV

  energy without entropy =    -1001.49169511  energy(sigma->0) =    -1001.49831647


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




--------------------------------------- Iteration      2( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4735: real time      0.4749
    SETDIJ:  cpu time      1.8570: real time      1.8616
    TRIAL :  cpu time      1.8574: real time      1.8627
    CORREC:  cpu time      3.4471: real time      3.4566
    CHARGE:  cpu time      0.1750: real time      0.1754
    --------------------------------------------
      LOOP:  cpu time      7.8112: real time      7.8325

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081353E-06  (-0.1451994E-06)
 number of electron     770.9999948 magnetization       0.7812314
 augmentation part      163.9548409 magnetization       0.5337134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96601253
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45017103
  PAW double counting   =     84604.14237205   -92040.56614249
  entropy T*S    EENTRO =        -0.01324267
  eigenvalues    EBANDS =    -21687.48587841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493793 eV

  energy without entropy =    -1001.49169526  energy(sigma->0) =    -1001.49831659


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




--------------------------------------- Iteration      2( 119)  ---------------------------------------


    POTLOK:  cpu time      0.5079: real time      0.5091
    SETDIJ:  cpu time      1.8642: real time      1.8691
    TRIAL :  cpu time      1.8898: real time      1.8952
    CORREC:  cpu time      3.2588: real time      3.2674
    CHARGE:  cpu time      0.1487: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.6704: real time      7.6914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066801E-06  (-0.1427706E-06)
 number of electron     770.9999948 magnetization       0.7812323
 augmentation part      163.9548136 magnetization       0.5337137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96624737
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45018585
  PAW double counting   =     84604.14262723   -92040.56571357
  entropy T*S    EENTRO =        -0.01324263
  eigenvalues    EBANDS =    -21687.48634262
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493803 eV

  energy without entropy =    -1001.49169541  energy(sigma->0) =    -1001.49831672


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




--------------------------------------- Iteration      2( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4716: real time      0.4728
    SETDIJ:  cpu time      1.8733: real time      1.8782
    TRIAL :  cpu time      1.8361: real time      1.8413
    CORREC:  cpu time      3.3364: real time      3.3454
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.6678: real time      7.6885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1047301E-06  (-0.1396552E-06)
 number of electron     770.9999948 magnetization       0.7812332
 augmentation part      163.9547869 magnetization       0.5337140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96647734
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45020038
  PAW double counting   =     84604.14287319   -92040.56528838
  entropy T*S    EENTRO =        -0.01324259
  eigenvalues    EBANDS =    -21687.48679848
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493814 eV

  energy without entropy =    -1001.49169555  energy(sigma->0) =    -1001.49831684


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




--------------------------------------- Iteration      2( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4839
    SETDIJ:  cpu time      1.8678: real time      1.8727
    TRIAL :  cpu time      1.8469: real time      1.8522
    CORREC:  cpu time      3.2291: real time      3.2378
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.5874: real time      7.6084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1024891E-06  (-0.1361831E-06)
 number of electron     770.9999948 magnetization       0.7812340
 augmentation part      163.9547609 magnetization       0.5337143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96671012
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45021512
  PAW double counting   =     84604.14310081   -92040.56485846
  entropy T*S    EENTRO =        -0.01324255
  eigenvalues    EBANDS =    -21687.48723812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493824 eV

  energy without entropy =    -1001.49169569  energy(sigma->0) =    -1001.49831697


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




--------------------------------------- Iteration      2( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4728: real time      0.4739
    SETDIJ:  cpu time      1.8727: real time      1.8776
    TRIAL :  cpu time      1.9104: real time      1.9158
    CORREC:  cpu time      3.2641: real time      3.2728
    CHARGE:  cpu time      0.1573: real time      0.1579
    --------------------------------------------
      LOOP:  cpu time      7.6783: real time      7.6994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9943324E-07  (-0.1329475E-06)
 number of electron     770.9999948 magnetization       0.7812349
 augmentation part      163.9547354 magnetization       0.5337147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96694642
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45023012
  PAW double counting   =     84604.14330151   -92040.56441650
  entropy T*S    EENTRO =        -0.01324251
  eigenvalues    EBANDS =    -21687.48765962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493834 eV

  energy without entropy =    -1001.49169583  energy(sigma->0) =    -1001.49831708


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




--------------------------------------- Iteration      2( 123)  ---------------------------------------


    POTLOK:  cpu time      0.5502: real time      0.5515
    SETDIJ:  cpu time      1.9053: real time      1.9103
    TRIAL :  cpu time      1.8381: real time      1.8433
    CORREC:  cpu time      3.2520: real time      3.2607
    CHARGE:  cpu time      0.1486: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.6954: real time      7.7161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9650830E-07  (-0.1295236E-06)
 number of electron     770.9999948 magnetization       0.7812357
 augmentation part      163.9547107 magnetization       0.5337150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96718415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45024525
  PAW double counting   =     84604.14347544   -92040.56396272
  entropy T*S    EENTRO =        -0.01324248
  eigenvalues    EBANDS =    -21687.48806486
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493844 eV

  energy without entropy =    -1001.49169596  energy(sigma->0) =    -1001.49831720


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




--------------------------------------- Iteration      2( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4730: real time      0.4744
    SETDIJ:  cpu time      1.8498: real time      1.8547
    TRIAL :  cpu time      1.8951: real time      1.9006
    CORREC:  cpu time      3.2744: real time      3.2831
    CHARGE:  cpu time      0.1598: real time      0.1601
    --------------------------------------------
      LOOP:  cpu time      7.6532: real time      7.6744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9291398E-07  (-0.1259039E-06)
 number of electron     770.9999948 magnetization       0.7812365
 augmentation part      163.9546866 magnetization       0.5337154

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96742030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45026030
  PAW double counting   =     84604.14363652   -92040.56351243
  entropy T*S    EENTRO =        -0.01324244
  eigenvalues    EBANDS =    -21687.48845526
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493853 eV

  energy without entropy =    -1001.49169609  energy(sigma->0) =    -1001.49831731


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




--------------------------------------- Iteration      2( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4741: real time      0.4752
    SETDIJ:  cpu time      1.8830: real time      1.8880
    TRIAL :  cpu time      1.8537: real time      1.8590
    CORREC:  cpu time      3.2445: real time      3.2532
    CHARGE:  cpu time      0.1671: real time      0.1679
    --------------------------------------------
      LOOP:  cpu time      7.6232: real time      7.6443

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8898496E-07  (-0.1217922E-06)
 number of electron     770.9999948 magnetization       0.7812372
 augmentation part      163.9546633 magnetization       0.5337157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96765346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45027517
  PAW double counting   =     84604.14378769   -92040.56306931
  entropy T*S    EENTRO =        -0.01324241
  eigenvalues    EBANDS =    -21687.48883138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493862 eV

  energy without entropy =    -1001.49169621  energy(sigma->0) =    -1001.49831741


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




--------------------------------------- Iteration      2( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4975: real time      0.4986
    SETDIJ:  cpu time      1.8608: real time      1.8656
    TRIAL :  cpu time      1.9177: real time      1.9231
    CORREC:  cpu time      3.3066: real time      3.3154
    CHARGE:  cpu time      0.1614: real time      0.1618
    --------------------------------------------
      LOOP:  cpu time      7.7452: real time      7.7659

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8413917E-07  (-0.1183503E-06)
 number of electron     770.9999948 magnetization       0.7812379
 augmentation part      163.9546407 magnetization       0.5337161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96788188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45028976
  PAW double counting   =     84604.14393526   -92040.56264191
  entropy T*S    EENTRO =        -0.01324238
  eigenvalues    EBANDS =    -21687.48919264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493870 eV

  energy without entropy =    -1001.49169632  energy(sigma->0) =    -1001.49831751


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




--------------------------------------- Iteration      2( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4890: real time      0.4904
    SETDIJ:  cpu time      1.9168: real time      1.9218
    TRIAL :  cpu time      1.8727: real time      1.8780
    CORREC:  cpu time      3.2864: real time      3.2952
    CHARGE:  cpu time      0.1488: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.7148: real time      7.7358

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8070492E-07  (-0.1156021E-06)
 number of electron     770.9999948 magnetization       0.7812386
 augmentation part      163.9546186 magnetization       0.5337164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96810834
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45030426
  PAW double counting   =     84604.14407023   -92040.56221754
  entropy T*S    EENTRO =        -0.01324235
  eigenvalues    EBANDS =    -21687.48954013
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493878 eV

  energy without entropy =    -1001.49169643  energy(sigma->0) =    -1001.49831761


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




--------------------------------------- Iteration      2( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4786: real time      0.4800
    SETDIJ:  cpu time      1.8478: real time      1.8524
    TRIAL :  cpu time      1.8843: real time      1.8897
    CORREC:  cpu time      3.2695: real time      3.2786
    CHARGE:  cpu time      0.1579: real time      0.1582
    --------------------------------------------
      LOOP:  cpu time      7.6390: real time      7.6603

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7840572E-07  (-0.1129123E-06)
 number of electron     770.9999948 magnetization       0.7812392
 augmentation part      163.9545971 magnetization       0.5337167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96833152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45031858
  PAW double counting   =     84604.14419721   -92040.56179837
  entropy T*S    EENTRO =        -0.01324232
  eigenvalues    EBANDS =    -21687.48987752
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493886 eV

  energy without entropy =    -1001.49169654  energy(sigma->0) =    -1001.49831770


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




--------------------------------------- Iteration      2( 129)  ---------------------------------------


    POTLOK:  cpu time      0.5113: real time      0.5125
    SETDIJ:  cpu time      1.8768: real time      1.8817
    TRIAL :  cpu time      1.8420: real time      1.8473
    CORREC:  cpu time      3.3010: real time      3.3097
    CHARGE:  cpu time      0.1578: real time      0.1584
    --------------------------------------------
      LOOP:  cpu time      7.6897: real time      7.7109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7583003E-07  (-0.1110872E-06)
 number of electron     770.9999948 magnetization       0.7812398
 augmentation part      163.9545759 magnetization       0.5337171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96855002
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45033264
  PAW double counting   =     84604.14431491   -92040.56138335
  entropy T*S    EENTRO =        -0.01324230
  eigenvalues    EBANDS =    -21687.49020590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493894 eV

  energy without entropy =    -1001.49169664  energy(sigma->0) =    -1001.49831779


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




--------------------------------------- Iteration      2( 130)  ---------------------------------------


    POTLOK:  cpu time      0.5115: real time      0.5127
    SETDIJ:  cpu time      1.8797: real time      1.8846
    TRIAL :  cpu time      1.8748: real time      1.8800
    CORREC:  cpu time      3.2875: real time      3.2963
    CHARGE:  cpu time      0.1719: real time      0.1723
    --------------------------------------------
      LOOP:  cpu time      7.7264: real time      7.7473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7475319E-07  (-0.1094704E-06)
 number of electron     770.9999948 magnetization       0.7812404
 augmentation part      163.9545552 magnetization       0.5337174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96876156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45034630
  PAW double counting   =     84604.14442362   -92040.56096999
  entropy T*S    EENTRO =        -0.01324227
  eigenvalues    EBANDS =    -21687.49053019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493901 eV

  energy without entropy =    -1001.49169674  energy(sigma->0) =    -1001.49831788


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




--------------------------------------- Iteration      2( 131)  ---------------------------------------


    POTLOK:  cpu time      0.4736: real time      0.4750
    SETDIJ:  cpu time      1.8521: real time      1.8569
    TRIAL :  cpu time      1.8383: real time      1.8432
    CORREC:  cpu time      3.2314: real time      3.2403
    CHARGE:  cpu time      0.1766: real time      0.1770
    --------------------------------------------
      LOOP:  cpu time      7.5729: real time      7.5936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7373455E-07  (-0.1083329E-06)
 number of electron     770.9999948 magnetization       0.7812410
 augmentation part      163.9545348 magnetization       0.5337178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96896375
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45035941
  PAW double counting   =     84604.14452518   -92040.56055998
  entropy T*S    EENTRO =        -0.01324225
  eigenvalues    EBANDS =    -21687.49085279
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493909 eV

  energy without entropy =    -1001.49169684  energy(sigma->0) =    -1001.49831796


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




--------------------------------------- Iteration      2( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4873: real time      0.4884
    SETDIJ:  cpu time      1.8607: real time      1.8656
    TRIAL :  cpu time      1.8896: real time      1.8950
    CORREC:  cpu time      3.2906: real time      3.2993
    CHARGE:  cpu time      0.1489: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.6782: real time      7.6992

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7337076E-07  (-0.1076270E-06)
 number of electron     770.9999948 magnetization       0.7812416
 augmentation part      163.9545145 magnetization       0.5337181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96915406
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45037181
  PAW double counting   =     84604.14461879   -92040.56015131
  entropy T*S    EENTRO =        -0.01324222
  eigenvalues    EBANDS =    -21687.49117726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493916 eV

  energy without entropy =    -1001.49169694  energy(sigma->0) =    -1001.49831805


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




--------------------------------------- Iteration      2( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4756: real time      0.4767
    SETDIJ:  cpu time      1.8850: real time      1.8899
    TRIAL :  cpu time      1.8413: real time      1.8466
    CORREC:  cpu time      3.2096: real time      3.2181
    CHARGE:  cpu time      0.1603: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.5724: real time      7.5931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7363269E-07  (-0.1069814E-06)
 number of electron     770.9999948 magnetization       0.7812421
 augmentation part      163.9544946 magnetization       0.5337185

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96932979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45038333
  PAW double counting   =     84604.14471045   -92040.55974908
  entropy T*S    EENTRO =        -0.01324220
  eigenvalues    EBANDS =    -21687.49150704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493923 eV

  energy without entropy =    -1001.49169703  energy(sigma->0) =    -1001.49831813


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




--------------------------------------- Iteration      2( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4845: real time      0.4859
    SETDIJ:  cpu time      1.9363: real time      1.9413
    TRIAL :  cpu time      1.9289: real time      1.9344
    CORREC:  cpu time      3.2275: real time      3.2361
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.7274: real time      7.7484

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7363269E-07  (-0.1064630E-06)
 number of electron     770.9999948 magnetization       0.7812426
 augmentation part      163.9544748 magnetization       0.5337188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96949117
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45039397
  PAW double counting   =     84604.14479874   -92040.55935160
  entropy T*S    EENTRO =        -0.01324218
  eigenvalues    EBANDS =    -21687.49184216
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493931 eV

  energy without entropy =    -1001.49169713  energy(sigma->0) =    -1001.49831822


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




--------------------------------------- Iteration      2( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4753
    SETDIJ:  cpu time      1.8762: real time      1.8811
    TRIAL :  cpu time      1.8362: real time      1.8415
    CORREC:  cpu time      3.2658: real time      3.2745
    CHARGE:  cpu time      0.1479: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.6013: real time      7.6221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7438939E-07  (-0.1052597E-06)
 number of electron     770.9999948 magnetization       0.7812431
 augmentation part      163.9544553 magnetization       0.5337192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96964014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45040385
  PAW double counting   =     84604.14488152   -92040.55895554
  entropy T*S    EENTRO =        -0.01324216
  eigenvalues    EBANDS =    -21687.49218201
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493938 eV

  energy without entropy =    -1001.49169722  energy(sigma->0) =    -1001.49831830


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




--------------------------------------- Iteration      2( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4709: real time      0.4721
    SETDIJ:  cpu time      1.8586: real time      1.8634
    TRIAL :  cpu time      1.9333: real time      1.9388
    CORREC:  cpu time      3.2813: real time      3.2901
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.7046: real time      7.7255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7331255E-07  (-0.1047097E-06)
 number of electron     770.9999948 magnetization       0.7812435
 augmentation part      163.9544360 magnetization       0.5337195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96977614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45041291
  PAW double counting   =     84604.14496086   -92040.55856596
  entropy T*S    EENTRO =        -0.01324214
  eigenvalues    EBANDS =    -21687.49252408
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493945 eV

  energy without entropy =    -1001.49169732  energy(sigma->0) =    -1001.49831839


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




--------------------------------------- Iteration      2( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4787
    SETDIJ:  cpu time      1.8859: real time      1.8908
    TRIAL :  cpu time      1.8419: real time      1.8469
    CORREC:  cpu time      3.2777: real time      3.2872
    CHARGE:  cpu time      0.1631: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.6468: real time      7.6683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7382187E-07  (-0.1041122E-06)
 number of electron     770.9999948 magnetization       0.7812440
 augmentation part      163.9544168 magnetization       0.5337199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.96990085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45042126
  PAW double counting   =     84604.14503589   -92040.55817897
  entropy T*S    EENTRO =        -0.01324212
  eigenvalues    EBANDS =    -21687.49286983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493953 eV

  energy without entropy =    -1001.49169741  energy(sigma->0) =    -1001.49831847


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




--------------------------------------- Iteration      2( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.8579: real time      1.8623
    TRIAL :  cpu time      1.8953: real time      1.9000
    CORREC:  cpu time      3.3221: real time      3.3301
    CHARGE:  cpu time      0.1489: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.7000: real time      7.7191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7386552E-07  (-0.1038193E-06)
 number of electron     770.9999948 magnetization       0.7812444
 augmentation part      163.9543979 magnetization       0.5337202

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97001528
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45042895
  PAW double counting   =     84604.14510322   -92040.55779104
  entropy T*S    EENTRO =        -0.01324210
  eigenvalues    EBANDS =    -21687.49321845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493960 eV

  energy without entropy =    -1001.49169750  energy(sigma->0) =    -1001.49831855


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




--------------------------------------- Iteration      2( 139)  ---------------------------------------


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      1.8500: real time      1.8543
    TRIAL :  cpu time      1.8385: real time      1.8431
    CORREC:  cpu time      3.2238: real time      3.2317
    CHARGE:  cpu time      0.1760: real time      0.1764
    --------------------------------------------
      LOOP:  cpu time      7.5638: real time      7.5823

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7494236E-07  (-0.1025872E-06)
 number of electron     770.9999948 magnetization       0.7812448
 augmentation part      163.9543791 magnetization       0.5337205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97012196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45043615
  PAW double counting   =     84604.14516258   -92040.55739994
  entropy T*S    EENTRO =        -0.01324208
  eigenvalues    EBANDS =    -21687.49356953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493968 eV

  energy without entropy =    -1001.49169760  energy(sigma->0) =    -1001.49831864


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




--------------------------------------- Iteration      2( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4837
    SETDIJ:  cpu time      1.8649: real time      1.8693
    TRIAL :  cpu time      1.8648: real time      1.8695
    CORREC:  cpu time      3.2855: real time      3.2935
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.6481: real time      7.6670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7450581E-07  (-0.1017389E-06)
 number of electron     770.9999948 magnetization       0.7812452
 augmentation part      163.9543606 magnetization       0.5337207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97022431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45044308
  PAW double counting   =     84604.14521239   -92040.55700665
  entropy T*S    EENTRO =        -0.01324206
  eigenvalues    EBANDS =    -21687.49391730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493975 eV

  energy without entropy =    -1001.49169769  energy(sigma->0) =    -1001.49831872


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




--------------------------------------- Iteration      2( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4743: real time      0.4754
    SETDIJ:  cpu time      1.8453: real time      1.8497
    TRIAL :  cpu time      1.8540: real time      1.8586
    CORREC:  cpu time      3.2389: real time      3.2468
    CHARGE:  cpu time      0.1491: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.5625: real time      7.5811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7463677E-07  (-0.1010651E-06)
 number of electron     770.9999948 magnetization       0.7812456
 augmentation part      163.9543423 magnetization       0.5337210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97032377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45044981
  PAW double counting   =     84604.14525381   -92040.55661022
  entropy T*S    EENTRO =        -0.01324205
  eigenvalues    EBANDS =    -21687.49426252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493983 eV

  energy without entropy =    -1001.49169778  energy(sigma->0) =    -1001.49831880


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




--------------------------------------- Iteration      2( 142)  ---------------------------------------


    POTLOK:  cpu time      0.5131: real time      0.5144
    SETDIJ:  cpu time      1.9585: real time      1.9631
    TRIAL :  cpu time      1.8876: real time      1.8923
    CORREC:  cpu time      3.4625: real time      3.4709
    CHARGE:  cpu time      0.1573: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.9800: real time      7.9997

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7481140E-07  (-0.1006633E-06)
 number of electron     770.9999948 magnetization       0.7812460
 augmentation part      163.9543241 magnetization       0.5337212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97041810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45045623
  PAW double counting   =     84604.14529175   -92040.55621550
  entropy T*S    EENTRO =        -0.01324203
  eigenvalues    EBANDS =    -21687.49460735
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493990 eV

  energy without entropy =    -1001.49169787  energy(sigma->0) =    -1001.49831889


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




--------------------------------------- Iteration      2( 143)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4778
    SETDIJ:  cpu time      1.8599: real time      1.8643
    TRIAL :  cpu time      1.8406: real time      1.8452
    CORREC:  cpu time      3.2118: real time      3.2197
    CHARGE:  cpu time      0.1487: real time      0.1491
    --------------------------------------------
      LOOP:  cpu time      7.5389: real time      7.5572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7553899E-07  (-0.1004025E-06)
 number of electron     770.9999948 magnetization       0.7812464
 augmentation part      163.9543060 magnetization       0.5337214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97050632
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45046226
  PAW double counting   =     84604.14532404   -92040.55581953
  entropy T*S    EENTRO =        -0.01324201
  eigenvalues    EBANDS =    -21687.49495352
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50493998 eV

  energy without entropy =    -1001.49169796  energy(sigma->0) =    -1001.49831897


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




--------------------------------------- Iteration      2( 144)  ---------------------------------------


    POTLOK:  cpu time      0.4842: real time      0.4854
    SETDIJ:  cpu time      1.8668: real time      1.8712
    TRIAL :  cpu time      1.8913: real time      1.8960
    CORREC:  cpu time      3.2713: real time      3.2792
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.6632: real time      7.6819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7657218E-07  (-0.1003296E-06)
 number of electron     770.9999948 magnetization       0.7812467
 augmentation part      163.9542880 magnetization       0.5337216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97058763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45046787
  PAW double counting   =     84604.14534825   -92040.55541953
  entropy T*S    EENTRO =        -0.01324200
  eigenvalues    EBANDS =    -21687.49530212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50494005 eV

  energy without entropy =    -1001.49169806  energy(sigma->0) =    -1001.49831905


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




--------------------------------------- Iteration      2( 145)  ---------------------------------------


    POTLOK:  cpu time      0.4760: real time      0.4771
    SETDIJ:  cpu time      1.8793: real time      1.8838
    TRIAL :  cpu time      1.9076: real time      1.9123
    CORREC:  cpu time      3.2985: real time      3.3065
    CHARGE:  cpu time      0.1526: real time      0.1529
    --------------------------------------------
      LOOP:  cpu time      7.7152: real time      7.7342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7754716E-07  (-0.1006221E-06)
 number of electron     770.9999948 magnetization       0.7812471
 augmentation part      163.9542700 magnetization       0.5337218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97065958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45047291
  PAW double counting   =     84604.14536700   -92040.55501809
  entropy T*S    EENTRO =        -0.01324198
  eigenvalues    EBANDS =    -21687.49565549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50494013 eV

  energy without entropy =    -1001.49169815  energy(sigma->0) =    -1001.49831914


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




--------------------------------------- Iteration      2( 146)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.8737: real time      1.8781
    TRIAL :  cpu time      2.0198: real time      2.0248
    CORREC:  cpu time      3.3595: real time      3.3677
    CHARGE:  cpu time      0.2015: real time      0.2020
    --------------------------------------------
      LOOP:  cpu time      7.9300: real time      7.9497

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7901690E-07  (-0.1005420E-06)
 number of electron     770.9999948 magnetization       0.7812474
 augmentation part      163.9542521 magnetization       0.5337220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97072294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45047742
  PAW double counting   =     84604.14538219   -92040.55461529
  entropy T*S    EENTRO =        -0.01324197
  eigenvalues    EBANDS =    -21687.49601471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50494021 eV

  energy without entropy =    -1001.49169824  energy(sigma->0) =    -1001.49831923


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




--------------------------------------- Iteration      2( 147)  ---------------------------------------


    POTLOK:  cpu time      0.4766: real time      0.4778
    SETDIJ:  cpu time      1.9080: real time      1.9125
    TRIAL :  cpu time      1.8429: real time      1.8475
    CORREC:  cpu time      3.2549: real time      3.2628
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.6340: real time      7.6528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8018105E-07  (-0.1004170E-06)
 number of electron     770.9999948 magnetization       0.7812477
 augmentation part      163.9542343 magnetization       0.5337222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97078029
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45048157
  PAW double counting   =     84604.14539147   -92040.55420960
  entropy T*S    EENTRO =        -0.01324196
  eigenvalues    EBANDS =    -21687.49637658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50494029 eV

  energy without entropy =    -1001.49169833  energy(sigma->0) =    -1001.49831931


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




--------------------------------------- Iteration      2( 148)  ---------------------------------------


    POTLOK:  cpu time      0.4781: real time      0.4793
    SETDIJ:  cpu time      1.8803: real time      1.8847
    TRIAL :  cpu time      1.8760: real time      1.8807
    CORREC:  cpu time      3.2434: real time      3.2512
    CHARGE:  cpu time      0.1504: real time      0.1507
    --------------------------------------------
      LOOP:  cpu time      7.6292: real time      7.6479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8122879E-07  (-0.1004545E-06)
 number of electron     770.9999948 magnetization       0.7812480
 augmentation part      163.9542165 magnetization       0.5337223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97083382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45048549
  PAW double counting   =     84604.14539176   -92040.55379735
  entropy T*S    EENTRO =        -0.01324194
  eigenvalues    EBANDS =    -21687.49673962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50494037 eV

  energy without entropy =    -1001.49169843  energy(sigma->0) =    -1001.49831940


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




--------------------------------------- Iteration      2( 149)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4763
    SETDIJ:  cpu time      1.8571: real time      1.8615
    TRIAL :  cpu time      1.8934: real time      1.8982
    CORREC:  cpu time      3.3353: real time      3.3434
    CHARGE:  cpu time      0.1760: real time      0.1765
    --------------------------------------------
      LOOP:  cpu time      7.7378: real time      7.7571

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8291681E-07  (-0.1007262E-06)
 number of electron     770.9999948 magnetization       0.7812483
 augmentation part      163.9541986 magnetization       0.5337225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97088378
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45048923
  PAW double counting   =     84604.14537884   -92040.55337354
  entropy T*S    EENTRO =        -0.01324193
  eigenvalues    EBANDS =    -21687.49710438
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50494045 eV

  energy without entropy =    -1001.49169853  energy(sigma->0) =    -1001.49831949


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




--------------------------------------- Iteration      2( 150)  ---------------------------------------


    POTLOK:  cpu time      0.5105: real time      0.5117
    SETDIJ:  cpu time      1.9233: real time      1.9278
    TRIAL :  cpu time      1.9163: real time      1.9211
    CORREC:  cpu time      3.2642: real time      3.2721
    EDDIAG:  cpu time      0.4932: real time      0.4943
    CHARGE:  cpu time      0.1468: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      8.2550: real time      8.2757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8445932E-07  (-0.9992052E-07)
 number of electron     770.9999948 magnetization       0.7812486
 augmentation part      163.9541810 magnetization       0.5337226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.22665768
  Ewald energy   TEWEN  =     -5084.56970417
  -Hartree energ DENC   =    -64583.97092923
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45049271
  PAW double counting   =     84604.14535772   -92040.55294263
  entropy T*S    EENTRO =        -0.01324192
  eigenvalues    EBANDS =    -21687.49747230
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50494054 eV

  energy without entropy =    -1001.49169862  energy(sigma->0) =    -1001.49831958


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


  average scaling for gradient   0.5802


 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 -90.6268       2 -54.5676       3 -51.8800       4 -54.2411       5 -55.0061
       6 -50.6859       7 -50.6874       8 -52.2098       9 -50.4650      10-103.7753
      11-105.2270      12-103.9791      13-104.8458      14-105.4262      15-104.0407
      16-105.2049      17-106.3409      18-105.7600      19-105.4810      20-105.4432
      21-105.3670      22-104.2940      23-105.5792      24 -85.2342      25 -85.5099
      26 -86.4082      27 -85.2737      28 -85.3337      29 -85.1105      30 -85.2020
      31 -83.7916      32 -86.2441      33 -85.7009      34 -84.3746      35 -85.3935
      36 -85.5880      37 -86.3646      38-126.0869      39-122.8839      40-125.4993
      41-126.4565      42-125.9501      43-125.6068      44-125.4566      45-125.1179
      46-122.6040      47-123.5394      48-127.3121      49-125.3217      50-125.2566
      51-125.6923      52-125.3174      53-124.8025      54-124.2534      55-123.2017
      56-123.4201      57-122.5459      58-125.2881      59-126.4186      60-127.3771
      61-125.4570      62-125.3238      63-125.4810      64-124.2664      65-125.3527
      66-124.9825      67-125.1531      68-125.4689      69-122.6073      70-125.7732
      71-127.1789      72-122.6304      73-126.3807      74-123.6887      75-123.0251
      76-124.9291      77-127.0334      78-127.2145      79-126.7251      80-122.9216
      81-127.1074      82-124.2172      83-122.6481      84-126.1408      85-123.7358
      86-125.4068      87-126.3331      88-125.3543      89-125.5977      90-124.0158
      91-125.4897      92-123.7258      93-123.0742      94-126.5945      95-125.0658
      96-125.4548      97-125.4580      98-124.0134      99-124.9440     100-126.1754
     101-125.0149     102-126.2673     103-126.7732     104-127.1443     105-122.5946
     106-124.0338     107-125.6900     108-124.6194     109-123.3398
 
 
 
 E-fermi :  -1.0774     XC(G=0):  -6.7305     alpha+bet : -6.1880

 Fermi energy:        -1.0773861187

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9627      1.00000
      2    -140.5173      1.00000
      3    -140.1769      1.00000
      4    -138.1460      1.00000
      5    -137.8038      1.00000
      6    -136.6219      1.00000
      7    -136.6145      1.00000
      8    -136.3981      1.00000
      9    -118.5887      1.00000
     10    -107.1648      1.00000
     11    -106.5829      1.00000
     12    -106.4028      1.00000
     13    -106.3050      1.00000
     14    -106.2667      1.00000
     15    -106.2503      1.00000
     16    -106.1904      1.00000
     17    -106.0480      1.00000
     18    -106.0276      1.00000
     19    -105.6682      1.00000
     20    -105.1156      1.00000
     21    -104.8627      1.00000
     22    -104.8032      1.00000
     23    -104.5986      1.00000
     24     -95.2001      1.00000
     25     -95.1852      1.00000
     26     -95.1611      1.00000
     27     -94.7575      1.00000
     28     -94.7279      1.00000
     29     -94.7223      1.00000
     30     -94.4748      1.00000
     31     -94.3865      1.00000
     32     -94.2909      1.00000
     33     -92.4381      1.00000
     34     -92.3286      1.00000
     35     -92.3120      1.00000
     36     -92.1024      1.00000
     37     -91.9821      1.00000
     38     -91.9684      1.00000
     39     -90.8548      1.00000
     40     -90.8446      1.00000
     41     -90.8342      1.00000
     42     -90.8309      1.00000
     43     -90.8245      1.00000
     44     -90.7965      1.00000
     45     -90.6233      1.00000
     46     -90.6135      1.00000
     47     -90.6012      1.00000
     48     -75.1594      1.00000
     49     -74.4117      1.00000
     50     -73.7428      1.00000
     51     -66.9241      1.00000
     52     -66.8904      1.00000
     53     -66.8660      1.00000
     54     -66.3383      1.00000
     55     -66.3239      1.00000
     56     -66.2733      1.00000
     57     -66.1615      1.00000
     58     -66.1443      1.00000
     59     -66.0850      1.00000
     60     -66.0666      1.00000
     61     -66.0468      1.00000
     62     -66.0448      1.00000
     63     -66.0004      1.00000
     64     -65.9950      1.00000
     65     -65.9935      1.00000
     66     -65.9869      1.00000
     67     -65.9568      1.00000
     68     -65.9430      1.00000
     69     -65.9400      1.00000
     70     -65.9383      1.00000
     71     -65.8587      1.00000
     72     -65.8142      1.00000
     73     -65.8027      1.00000
     74     -65.7965      1.00000
     75     -65.7545      1.00000
     76     -65.7171      1.00000
     77     -65.7105      1.00000
     78     -65.4212      1.00000
     79     -65.3993      1.00000
     80     -65.3693      1.00000
     81     -64.8924      1.00000
     82     -64.8576      1.00000
     83     -64.7824      1.00000
     84     -64.6321      1.00000
     85     -64.5929      1.00000
     86     -64.5781      1.00000
     87     -64.5477      1.00000
     88     -64.5373      1.00000
     89     -64.4777      1.00000
     90     -64.3658      1.00000
     91     -64.3288      1.00000
     92     -64.2860      1.00000
     93     -25.9860      1.00000
     94     -25.9008      1.00000
     95     -25.6940      1.00000
     96     -25.1643      1.00000
     97     -25.0127      1.00000
     98     -24.9187      1.00000
     99     -24.9049      1.00000
    100     -24.6997      1.00000
    101     -24.6519      1.00000
    102     -24.5548      1.00000
    103     -24.4948      1.00000
    104     -24.2733      1.00000
    105     -24.0970      1.00000
    106     -23.8287      1.00000
    107     -23.6651      1.00000
    108     -23.4539      1.00000
    109     -23.2981      1.00000
    110     -23.2433      1.00000
    111     -23.1909      1.00000
    112     -23.1468      1.00000
    113     -23.0806      1.00000
    114     -23.0611      1.00000
    115     -22.9934      1.00000
    116     -22.9548      1.00000
    117     -22.8938      1.00000
    118     -22.8007      1.00000
    119     -22.6722      1.00000
    120     -22.6425      1.00000
    121     -22.5859      1.00000
    122     -22.4845      1.00000
    123     -22.4409      1.00000
    124     -22.3818      1.00000
    125     -22.2292      1.00000
    126     -22.2006      1.00000
    127     -22.1614      1.00000
    128     -22.1196      1.00000
    129     -22.0850      1.00000
    130     -22.0591      1.00000
    131     -22.0267      1.00000
    132     -21.9679      1.00000
    133     -21.9248      1.00000
    134     -21.9151      1.00000
    135     -21.9053      1.00000
    136     -21.8875      1.00000
    137     -21.8750      1.00000
    138     -21.7492      1.00000
    139     -21.7045      1.00000
    140     -21.6956      1.00000
    141     -21.4127      1.00000
    142     -21.2320      1.00000
    143     -21.0407      1.00000
    144     -20.9577      1.00000
    145     -20.8478      1.00000
    146     -20.7668      1.00000
    147     -20.7026      1.00000
    148     -20.6581      1.00000
    149     -20.4536      1.00000
    150     -20.2674      1.00000
    151     -20.0824      1.00000
    152     -20.0060      1.00000
    153     -19.9270      1.00000
    154     -19.8801      1.00000
    155     -19.6505      1.00000
    156     -19.3931      1.00000
    157     -19.2035      1.00000
    158     -19.0685      1.00000
    159     -19.0570      1.00000
    160     -18.9499      1.00000
    161     -18.8918      1.00000
    162     -18.8132      1.00000
    163     -18.6988      1.00000
    164     -18.5416      1.00000
    165     -14.4258      1.00000
    166     -14.3667      1.00000
    167     -13.7668      1.00000
    168     -13.3615      1.00000
    169     -12.8410      1.00000
    170     -12.6855      1.00000
    171     -12.5106      1.00000
    172     -12.4365      1.00000
    173     -12.1693      1.00000
    174     -12.0442      1.00000
    175     -11.7037      1.00000
    176     -11.4953      1.00000
    177     -11.2471      1.00000
    178     -11.0799      1.00000
    179     -10.9850      1.00000
    180     -10.8588      1.00000
    181     -10.8232      1.00000
    182     -10.5307      1.00000
    183     -10.4860      1.00000
    184     -10.4556      1.00000
    185     -10.1926      1.00000
    186     -10.1440      1.00000
    187     -10.1132      1.00000
    188     -10.0289      1.00000
    189      -9.9779      1.00000
    190      -9.8720      1.00000
    191      -9.8169      1.00000
    192      -9.7225      1.00000
    193      -9.6534      1.00000
    194      -9.4998      1.00000
    195      -9.4713      1.00000
    196      -9.3478      1.00000
    197      -9.2818      1.00000
    198      -9.2332      1.00000
    199      -9.1385      1.00000
    200      -9.1029      1.00000
    201      -8.9896      1.00000
    202      -8.9596      1.00000
    203      -8.9449      1.00000
    204      -8.9326      1.00000
    205      -8.8299      1.00000
    206      -8.7346      1.00000
    207      -8.6990      1.00000
    208      -8.6306      1.00000
    209      -8.5408      1.00000
    210      -8.5284      1.00000
    211      -8.4763      1.00000
    212      -8.4322      1.00000
    213      -8.3577      1.00000
    214      -8.3346      1.00000
    215      -8.2688      1.00000
    216      -8.0405      1.00000
    217      -8.0203      1.00000
    218      -7.9079      1.00000
    219      -7.9002      1.00000
    220      -7.8574      1.00000
    221      -7.8130      1.00000
    222      -7.7601      1.00000
    223      -7.6908      1.00000
    224      -7.6102      1.00000
    225      -7.6028      1.00000
    226      -7.5785      1.00000
    227      -7.5133      1.00000
    228      -7.4898      1.00000
    229      -7.4083      1.00000
    230      -7.3710      1.00000
    231      -7.3487      1.00000
    232      -7.2899      1.00000
    233      -7.1461      1.00000
    234      -7.1197      1.00000
    235      -7.0041      1.00000
    236      -6.9837      1.00000
    237      -6.9308      1.00000
    238      -6.9221      1.00000
    239      -6.7775      1.00000
    240      -6.7515      1.00000
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    242      -6.6755      1.00000
    243      -6.5927      1.00000
    244      -6.5791      1.00000
    245      -6.5284      1.00000
    246      -6.4931      1.00000
    247      -6.4618      1.00000
    248      -6.4188      1.00000
    249      -6.3724      1.00000
    250      -6.3400      1.00000
    251      -6.2439      1.00000
    252      -6.2273      1.00000
    253      -6.2116      1.00000
    254      -6.1622      1.00000
    255      -6.1409      1.00000
    256      -6.1053      1.00000
    257      -6.0889      1.00000
    258      -6.0376      1.00000
    259      -6.0044      1.00000
    260      -5.9857      1.00000
    261      -5.9342      1.00000
    262      -5.9225      1.00000
    263      -5.8841      1.00000
    264      -5.8572      1.00000
    265      -5.8452      1.00000
    266      -5.8433      1.00000
    267      -5.7811      1.00000
    268      -5.7656      1.00000
    269      -5.7260      1.00000
    270      -5.6718      1.00000
    271      -5.6393      1.00000
    272      -5.6212      1.00000
    273      -5.5872      1.00000
    274      -5.5583      1.00000
    275      -5.5460      1.00000
    276      -5.5233      1.00000
    277      -5.5029      1.00000
    278      -5.4768      1.00000
    279      -5.4674      1.00000
    280      -5.4513      1.00000
    281      -5.4337      1.00000
    282      -5.4052      1.00000
    283      -5.3907      1.00000
    284      -5.3640      1.00000
    285      -5.3531      1.00000
    286      -5.3511      1.00000
    287      -5.2904      1.00000
    288      -5.2639      1.00000
    289      -5.2374      1.00000
    290      -5.2302      1.00000
    291      -5.2114      1.00000
    292      -5.1585      1.00000
    293      -5.1360      1.00000
    294      -5.1096      1.00000
    295      -5.0857      1.00000
    296      -5.0382      1.00000
    297      -5.0053      1.00000
    298      -4.9666      1.00000
    299      -4.9192      1.00000
    300      -4.8571      1.00000
    301      -4.8292      1.00000
    302      -4.8132      1.00000
    303      -4.7886      1.00000
    304      -4.7676      1.00000
    305      -4.7325      1.00000
    306      -4.7141      1.00000
    307      -4.6642      1.00000
    308      -4.6150      1.00000
    309      -4.5880      1.00000
    310      -4.5012      1.00000
    311      -4.4503      1.00000
    312      -4.4291      1.00000
    313      -4.4028      1.00000
    314      -4.3804      1.00000
    315      -4.3474      1.00000
    316      -4.2820      1.00000
    317      -4.2753      1.00000
    318      -4.2210      1.00000
    319      -4.2008      1.00000
    320      -4.1815      1.00000
    321      -4.1560      1.00000
    322      -4.1483      1.00000
    323      -4.1331      1.00000
    324      -4.1060      1.00000
    325      -4.0761      1.00000
    326      -4.0542      1.00000
    327      -4.0359      1.00000
    328      -3.9699      1.00000
    329      -3.9450      1.00000
    330      -3.9217      1.00000
    331      -3.9054      1.00000
    332      -3.8659      1.00000
    333      -3.8522      1.00000
    334      -3.8343      1.00000
    335      -3.8262      1.00000
    336      -3.7952      1.00000
    337      -3.7734      1.00000
    338      -3.7598      1.00000
    339      -3.7041      1.00000
    340      -3.6731      1.00000
    341      -3.6581      1.00000
    342      -3.6489      1.00000
    343      -3.6190      1.00000
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    348      -3.4487      1.00000
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    357      -3.0407      1.00000
    358      -3.0130      1.00000
    359      -2.9983      1.00000
    360      -2.9787      1.00000
    361      -2.9466      1.00000
    362      -2.9237      1.00000
    363      -2.8553      1.00000
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    365      -2.7904      1.00000
    366      -2.7580      1.00000
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    368      -2.6778      1.00000
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    374      -2.4144      1.00000
    375      -2.3563      1.00000
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    378      -1.9472      1.00000
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    383      -1.5424      1.00000
    384      -1.5053      1.00000
    385      -1.4114      1.00000
    386      -1.1217      0.89062
    387       1.0007      0.00000
    388       3.1286      0.00000
    389       3.2387      0.00000
    390       4.0420      0.00000
    391       4.2343      0.00000
    392       4.5303      0.00000
    393       4.5817      0.00000
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    411       6.0064      0.00000
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    413       6.1310      0.00000
    414       6.1635      0.00000
    415       6.1834      0.00000
    416       6.2229      0.00000
    417       6.2379      0.00000
    418       6.2749      0.00000
    419       6.3900      0.00000
    420       6.4224      0.00000
    421       6.4632      0.00000
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    450       7.5643      0.00000
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    452       7.6253      0.00000
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    477       8.3601      0.00000
    478       8.3937      0.00000
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    480       8.4567      0.00000
    481       8.4766      0.00000
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    519       9.7405      0.00000
    520       9.8160      0.00000
 Fermi energy:        -1.0773861187

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9627      1.00000
      2    -140.5173      1.00000
      3    -140.1764      1.00000
      4    -138.1460      1.00000
      5    -137.8038      1.00000
      6    -136.6218      1.00000
      7    -136.6145      1.00000
      8    -136.3975      1.00000
      9    -117.4791      1.00000
     10    -107.1646      1.00000
     11    -106.5829      1.00000
     12    -106.4028      1.00000
     13    -106.3050      1.00000
     14    -106.2667      1.00000
     15    -106.2503      1.00000
     16    -106.1904      1.00000
     17    -106.0480      1.00000
     18    -106.0276      1.00000
     19    -105.6682      1.00000
     20    -105.1156      1.00000
     21    -104.8627      1.00000
     22    -104.8032      1.00000
     23    -104.5985      1.00000
     24     -95.2001      1.00000
     25     -95.1852      1.00000
     26     -95.1610      1.00000
     27     -94.7575      1.00000
     28     -94.7279      1.00000
     29     -94.7223      1.00000
     30     -94.4743      1.00000
     31     -94.3862      1.00000
     32     -94.2896      1.00000
     33     -92.4381      1.00000
     34     -92.3286      1.00000
     35     -92.3120      1.00000
     36     -92.1024      1.00000
     37     -91.9821      1.00000
     38     -91.9684      1.00000
     39     -90.8548      1.00000
     40     -90.8446      1.00000
     41     -90.8342      1.00000
     42     -90.8308      1.00000
     43     -90.8245      1.00000
     44     -90.7965      1.00000
     45     -90.6226      1.00000
     46     -90.6125      1.00000
     47     -90.6002      1.00000
     48     -73.4159      1.00000
     49     -73.3706      1.00000
     50     -73.3351      1.00000
     51     -66.9232      1.00000
     52     -66.8903      1.00000
     53     -66.8659      1.00000
     54     -66.3383      1.00000
     55     -66.3239      1.00000
     56     -66.2732      1.00000
     57     -66.1615      1.00000
     58     -66.1443      1.00000
     59     -66.0850      1.00000
     60     -66.0666      1.00000
     61     -66.0468      1.00000
     62     -66.0448      1.00000
     63     -66.0004      1.00000
     64     -65.9950      1.00000
     65     -65.9935      1.00000
     66     -65.9869      1.00000
     67     -65.9568      1.00000
     68     -65.9430      1.00000
     69     -65.9400      1.00000
     70     -65.9383      1.00000
     71     -65.8588      1.00000
     72     -65.8142      1.00000
     73     -65.8027      1.00000
     74     -65.7963      1.00000
     75     -65.7545      1.00000
     76     -65.7171      1.00000
     77     -65.7105      1.00000
     78     -65.4212      1.00000
     79     -65.3993      1.00000
     80     -65.3693      1.00000
     81     -64.8924      1.00000
     82     -64.8575      1.00000
     83     -64.7823      1.00000
     84     -64.6321      1.00000
     85     -64.5929      1.00000
     86     -64.5780      1.00000
     87     -64.5477      1.00000
     88     -64.5372      1.00000
     89     -64.4777      1.00000
     90     -64.3656      1.00000
     91     -64.3286      1.00000
     92     -64.2857      1.00000
     93     -25.9859      1.00000
     94     -25.8927      1.00000
     95     -25.6845      1.00000
     96     -25.1426      1.00000
     97     -25.0115      1.00000
     98     -24.9177      1.00000
     99     -24.9046      1.00000
    100     -24.6994      1.00000
    101     -24.6510      1.00000
    102     -24.4979      1.00000
    103     -24.4857      1.00000
    104     -24.2708      1.00000
    105     -24.0891      1.00000
    106     -23.8209      1.00000
    107     -23.6645      1.00000
    108     -23.4454      1.00000
    109     -23.2900      1.00000
    110     -23.2448      1.00000
    111     -23.1904      1.00000
    112     -23.1460      1.00000
    113     -23.0647      1.00000
    114     -23.0526      1.00000
    115     -22.9912      1.00000
    116     -22.9538      1.00000
    117     -22.8928      1.00000
    118     -22.8005      1.00000
    119     -22.6418      1.00000
    120     -22.6257      1.00000
    121     -22.5851      1.00000
    122     -22.4502      1.00000
    123     -22.4138      1.00000
    124     -22.3754      1.00000
    125     -22.2213      1.00000
    126     -22.1996      1.00000
    127     -22.1595      1.00000
    128     -22.1193      1.00000
    129     -22.0849      1.00000
    130     -22.0588      1.00000
    131     -22.0241      1.00000
    132     -21.9677      1.00000
    133     -21.9248      1.00000
    134     -21.9150      1.00000
    135     -21.9022      1.00000
    136     -21.8871      1.00000
    137     -21.8649      1.00000
    138     -21.7491      1.00000
    139     -21.7007      1.00000
    140     -21.5420      1.00000
    141     -21.4096      1.00000
    142     -21.2320      1.00000
    143     -21.0412      1.00000
    144     -20.9578      1.00000
    145     -20.8487      1.00000
    146     -20.7688      1.00000
    147     -20.7029      1.00000
    148     -20.6624      1.00000
    149     -20.4542      1.00000
    150     -20.2692      1.00000
    151     -20.0825      1.00000
    152     -20.0367      1.00000
    153     -19.9270      1.00000
    154     -19.8802      1.00000
    155     -19.6505      1.00000
    156     -19.3933      1.00000
    157     -19.2039      1.00000
    158     -19.0723      1.00000
    159     -19.0599      1.00000
    160     -18.9707      1.00000
    161     -18.9007      1.00000
    162     -18.8238      1.00000
    163     -18.7326      1.00000
    164     -18.6109      1.00000
    165     -14.4249      1.00000
    166     -14.3644      1.00000
    167     -13.7607      1.00000
    168     -13.3575      1.00000
    169     -12.8408      1.00000
    170     -12.6793      1.00000
    171     -12.5064      1.00000
    172     -12.4359      1.00000
    173     -12.1679      1.00000
    174     -12.0438      1.00000
    175     -11.6883      1.00000
    176     -11.4828      1.00000
    177     -11.2433      1.00000
    178     -11.0725      1.00000
    179     -10.9803      1.00000
    180     -10.8559      1.00000
    181     -10.8221      1.00000
    182     -10.5297      1.00000
    183     -10.4856      1.00000
    184     -10.4514      1.00000
    185     -10.1778      1.00000
    186     -10.1394      1.00000
    187     -10.1097      1.00000
    188     -10.0273      1.00000
    189      -9.9759      1.00000
    190      -9.8669      1.00000
    191      -9.7909      1.00000
    192      -9.7009      1.00000
    193      -9.6125      1.00000
    194      -9.4934      1.00000
    195      -9.4647      1.00000
    196      -9.3306      1.00000
    197      -9.2735      1.00000
    198      -9.2066      1.00000
    199      -9.1261      1.00000
    200      -9.0773      1.00000
    201      -8.9883      1.00000
    202      -8.9534      1.00000
    203      -8.9402      1.00000
    204      -8.9015      1.00000
    205      -8.8225      1.00000
    206      -8.7211      1.00000
    207      -8.6930      1.00000
    208      -8.6276      1.00000
    209      -8.5379      1.00000
    210      -8.5234      1.00000
    211      -8.4634      1.00000
    212      -8.4049      1.00000
    213      -8.3511      1.00000
    214      -8.2671      1.00000
    215      -8.1510      1.00000
    216      -8.0355      1.00000
    217      -8.0164      1.00000
    218      -7.9036      1.00000
    219      -7.8945      1.00000
    220      -7.8496      1.00000
    221      -7.7935      1.00000
    222      -7.7569      1.00000
    223      -7.6706      1.00000
    224      -7.6068      1.00000
    225      -7.5978      1.00000
    226      -7.5758      1.00000
    227      -7.4958      1.00000
    228      -7.4782      1.00000
    229      -7.3696      1.00000
    230      -7.3644      1.00000
    231      -7.2968      1.00000
    232      -7.2486      1.00000
    233      -7.1379      1.00000
    234      -7.1079      1.00000
    235      -6.9937      1.00000
    236      -6.9821      1.00000
    237      -6.9287      1.00000
    238      -6.9149      1.00000
    239      -6.7602      1.00000
    240      -6.7330      1.00000
    241      -6.7223      1.00000
    242      -6.6558      1.00000
    243      -6.5840      1.00000
    244      -6.5701      1.00000
    245      -6.4987      1.00000
    246      -6.4685      1.00000
    247      -6.4208      1.00000
    248      -6.3821      1.00000
    249      -6.3359      1.00000
    250      -6.3014      1.00000
    251      -6.2370      1.00000
    252      -6.2254      1.00000
    253      -6.2092      1.00000
    254      -6.1514      1.00000
    255      -6.1261      1.00000
    256      -6.0923      1.00000
    257      -6.0740      1.00000
    258      -6.0370      1.00000
    259      -5.9848      1.00000
    260      -5.9684      1.00000
    261      -5.9311      1.00000
    262      -5.9157      1.00000
    263      -5.8598      1.00000
    264      -5.8449      1.00000
    265      -5.8393      1.00000
    266      -5.8083      1.00000
    267      -5.7581      1.00000
    268      -5.7304      1.00000
    269      -5.6947      1.00000
    270      -5.6518      1.00000
    271      -5.6313      1.00000
    272      -5.6152      1.00000
    273      -5.5752      1.00000
    274      -5.5550      1.00000
    275      -5.5280      1.00000
    276      -5.5200      1.00000
    277      -5.4998      1.00000
    278      -5.4727      1.00000
    279      -5.4536      1.00000
    280      -5.4417      1.00000
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    282      -5.3939      1.00000
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    290      -5.2012      1.00000
    291      -5.1573      1.00000
    292      -5.1216      1.00000
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    295      -5.0392      1.00000
    296      -5.0042      1.00000
    297      -4.9649      1.00000
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    299      -4.8559      1.00000
    300      -4.8383      1.00000
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    310      -4.5004      1.00000
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    314      -4.3780      1.00000
    315      -4.3452      1.00000
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    318      -4.2173      1.00000
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    323      -4.0759      1.00000
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    327      -3.9635      1.00000
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    336      -3.7462      1.00000
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    387       1.0142      0.00000
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    411       6.0116      0.00000
    412       6.0856      0.00000
    413       6.1336      0.00000
    414       6.1654      0.00000
    415       6.1857      0.00000
    416       6.2258      0.00000
    417       6.2410      0.00000
    418       6.2858      0.00000
    419       6.3943      0.00000
    420       6.4231      0.00000
    421       6.4707      0.00000
    422       6.5084      0.00000
    423       6.5324      0.00000
    424       6.6397      0.00000
    425       6.6573      0.00000
    426       6.6936      0.00000
    427       6.7404      0.00000
    428       6.7686      0.00000
    429       6.8574      0.00000
    430       6.8895      0.00000
    431       6.9804      0.00000
    432       7.0159      0.00000
    433       7.0266      0.00000
    434       7.0724      0.00000
    435       7.0871      0.00000
    436       7.1071      0.00000
    437       7.1347      0.00000
    438       7.1679      0.00000
    439       7.1825      0.00000
    440       7.2357      0.00000
    441       7.3017      0.00000
    442       7.3433      0.00000
    443       7.3659      0.00000
    444       7.4016      0.00000
    445       7.4110      0.00000
    446       7.4170      0.00000
    447       7.4582      0.00000
    448       7.5180      0.00000
    449       7.5473      0.00000
    450       7.5676      0.00000
    451       7.5822      0.00000
    452       7.6305      0.00000
    453       7.6450      0.00000
    454       7.6895      0.00000
    455       7.7235      0.00000
    456       7.7359      0.00000
    457       7.7560      0.00000
    458       7.8022      0.00000
    459       7.8287      0.00000
    460       7.8717      0.00000
    461       7.8941      0.00000
    462       7.9152      0.00000
    463       7.9485      0.00000
    464       7.9878      0.00000
    465       7.9931      0.00000
    466       8.0241      0.00000
    467       8.0502      0.00000
    468       8.0860      0.00000
    469       8.1301      0.00000
    470       8.1439      0.00000
    471       8.1700      0.00000
    472       8.2161      0.00000
    473       8.2181      0.00000
    474       8.2639      0.00000
    475       8.2920      0.00000
    476       8.3125      0.00000
    477       8.3672      0.00000
    478       8.3959      0.00000
    479       8.4288      0.00000
    480       8.4587      0.00000
    481       8.4819      0.00000
    482       8.5218      0.00000
    483       8.5453      0.00000
    484       8.5864      0.00000
    485       8.6117      0.00000
    486       8.6432      0.00000
    487       8.6781      0.00000
    488       8.7091      0.00000
    489       8.7320      0.00000
    490       8.7690      0.00000
    491       8.8117      0.00000
    492       8.8458      0.00000
    493       8.8577      0.00000
    494       8.9128      0.00000
    495       8.9739      0.00000
    496       8.9765      0.00000
    497       9.0074      0.00000
    498       9.0451      0.00000
    499       9.0815      0.00000
    500       9.1017      0.00000
    501       9.1445      0.00000
    502       9.1800      0.00000
    503       9.1992      0.00000
    504       9.2075      0.00000
    505       9.2353      0.00000
    506       9.2563      0.00000
    507       9.3259      0.00000
    508       9.3619      0.00000
    509       9.3841      0.00000
    510       9.3947      0.00000
    511       9.4782      0.00000
    512       9.4881      0.00000
    513       9.5493      0.00000
    514       9.5611      0.00000
    515       9.5905      0.00000
    516       9.6328      0.00000
    517       9.6822      0.00000
    518       9.7401      0.00000
    519       9.7446      0.00000
    520       9.8180      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
-79.701  16.983 -16.882   0.012   0.000   0.004   0.011   0.001
 16.983   3.727  -6.517   0.001   0.000   0.001   0.001  -0.000
-16.882  -6.517  15.666  -0.002  -0.001  -0.003  -0.003  -0.004
  0.012   0.001  -0.002 -76.374  -0.159  -0.415 -66.538  -0.130
  0.000   0.000  -0.001  -0.159 -76.519  -0.285  -0.130 -66.658
  0.004   0.001  -0.003  -0.415  -0.285 -76.190  -0.347  -0.236
  0.011   0.001  -0.003 -66.538  -0.130  -0.347 -58.021  -0.106
  0.001  -0.000  -0.004  -0.130 -66.658  -0.236  -0.106 -58.121
  0.004   0.001  -0.003  -0.347  -0.236 -66.381  -0.291  -0.196
  0.001  -0.004  -0.001   6.615  -0.104  -0.238   3.347  -0.096
  0.004   0.002  -0.013  -0.104   6.523  -0.176  -0.096   3.260
 -0.001  -0.001  -0.001  -0.238  -0.176   6.706  -0.217  -0.162
 -0.443   0.104  -0.104  -0.001  -0.001   0.008  -0.002   0.000
 -0.167   0.048  -0.071  -0.002   0.001  -0.001  -0.002   0.000
 -0.146   0.034  -0.022  -0.015   0.013  -0.005  -0.014   0.012
 -0.302   0.078  -0.090  -0.001   0.002  -0.004   0.000   0.002
  0.099  -0.019   0.013  -0.019  -0.001   0.012  -0.018  -0.001
  0.445  -0.062  -0.039  -0.004   0.004  -0.005  -0.003   0.003
  0.177  -0.036  -0.019  -0.004  -0.001   0.004  -0.003  -0.001
  0.153  -0.017  -0.034   0.006  -0.002   0.004   0.006  -0.004
  0.314  -0.050  -0.039   0.004   0.002  -0.000   0.003   0.001
 -0.094   0.010   0.004   0.007   0.002  -0.001   0.007   0.001
 -0.415  -0.021  -0.082   0.005  -0.007  -0.000   0.006  -0.007
 -0.167   0.000  -0.036   0.007  -0.001  -0.007   0.008  -0.000
 -0.147  -0.017  -0.019   0.002  -0.004  -0.002   0.004  -0.006
 -0.298  -0.014  -0.056  -0.007  -0.007   0.004  -0.007  -0.006
  0.083   0.004   0.017   0.005  -0.002  -0.008   0.007  -0.002
 -0.003  -0.000   0.008  -0.001  -0.011  -0.010  -0.000  -0.009
  0.003   0.000  -0.010  -0.018  -0.032  -0.015  -0.017  -0.030
 -0.004  -0.000   0.009  -0.023   0.011  -0.014  -0.021   0.008
  0.007   0.000  -0.017   0.007   0.020   0.012   0.007   0.015
  0.001   0.000  -0.002  -0.014   0.009  -0.014  -0.011   0.005
  0.000  -0.000  -0.002  -0.011   0.012   0.005  -0.008   0.011
  0.006   0.000  -0.016   0.006   0.009   0.010   0.008   0.008
  0.007   0.004   0.003  -0.003   0.060   0.155  -0.001   0.051
 -0.002  -0.004   0.001   0.174   0.256   0.139   0.142   0.211
  0.008   0.004   0.005   0.152   0.006   0.052   0.126   0.001
 -0.012  -0.008  -0.005  -0.082  -0.072  -0.124  -0.067  -0.065
 -0.000  -0.002   0.004   0.052   0.046   0.109   0.047   0.031
  0.001  -0.000   0.001   0.009  -0.074   0.046   0.011  -0.062
 -0.009  -0.007  -0.004  -0.129  -0.052  -0.063  -0.101  -0.044
 pseudopotential strength for first ion, spin component:           2
-79.631  16.768 -16.719   0.026   0.010   0.015   0.022   0.009
 16.768   3.728  -6.572  -0.005  -0.004  -0.003  -0.004  -0.004
-16.719  -6.572  15.568   0.011   0.010   0.007   0.008   0.004
  0.026  -0.005   0.011 -75.582   0.033   0.039 -65.861   0.026
  0.010  -0.004   0.010   0.033 -75.572   0.042   0.026 -65.846
  0.015  -0.003   0.007   0.039   0.042 -75.564   0.039   0.039
  0.022  -0.004   0.008 -65.861   0.026   0.039 -57.443   0.021
  0.009  -0.004   0.004   0.026 -65.846   0.039   0.021 -57.427
  0.013  -0.003   0.005   0.039   0.039 -65.849   0.037   0.035
  0.019  -0.002  -0.010   7.104   0.020  -0.039   3.762   0.023
  0.017   0.002  -0.021   0.020   7.066  -0.012   0.023   3.715
  0.012  -0.001  -0.005  -0.039  -0.012   7.142  -0.045  -0.015
  0.063   0.011  -0.004   0.008   0.009   0.019   0.005   0.008
  0.042  -0.019   0.015   0.006   0.017   0.009   0.004   0.013
  0.008   0.017  -0.008  -0.012   0.008  -0.005  -0.012   0.007
  0.061  -0.002   0.004   0.009   0.013   0.009   0.008   0.011
  0.005  -0.009   0.005  -0.019   0.001   0.014  -0.018   0.001
  0.012  -0.020  -0.160  -0.013  -0.007  -0.019  -0.010  -0.006
 -0.034  -0.000  -0.036  -0.013  -0.019  -0.007  -0.011  -0.016
  0.033  -0.011  -0.088   0.005   0.002   0.004   0.005  -0.002
 -0.012  -0.011  -0.111  -0.007  -0.011  -0.016  -0.006  -0.009
 -0.021   0.007   0.036   0.009  -0.002  -0.005   0.009  -0.001
 -0.068  -0.029   0.080   0.016   0.007   0.019   0.015   0.005
  0.027   0.014   0.036   0.019   0.023   0.007   0.019   0.021
 -0.060  -0.026   0.027   0.002  -0.002  -0.001   0.004  -0.003
 -0.025  -0.011   0.061   0.007   0.011   0.024   0.005   0.009
  0.031   0.010  -0.012  -0.000   0.003  -0.002   0.002   0.002
 -0.004  -0.000   0.011   0.019   0.036   0.010   0.017   0.029
  0.001  -0.000  -0.000   0.056   0.085   0.049   0.040   0.061
 -0.004  -0.001   0.011   0.073  -0.036   0.051   0.054  -0.032
  0.007   0.000  -0.022  -0.021  -0.060  -0.035  -0.014  -0.050
  0.000   0.000   0.001   0.051  -0.027   0.042   0.041  -0.026
 -0.000  -0.001  -0.001   0.040  -0.025  -0.020   0.034  -0.018
  0.005   0.000  -0.015   0.003  -0.031  -0.020   0.009  -0.025
  0.005   0.006  -0.001  -0.087  -0.123   0.010  -0.075  -0.111
 -0.005   0.002  -0.009  -0.175  -0.253  -0.177  -0.157  -0.230
  0.006   0.006  -0.003  -0.213   0.105  -0.181  -0.198   0.103
 -0.008  -0.010  -0.002   0.078   0.234   0.101   0.066   0.207
 -0.000   0.000  -0.004  -0.181   0.100  -0.105  -0.163   0.094
  0.000   0.001  -0.003  -0.124   0.069   0.083  -0.117   0.065
 -0.008  -0.007  -0.001  -0.044   0.105   0.060  -0.039   0.095
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.002  -0.001  -0.000  -0.001
 -0.006   0.839   0.002  -0.010  -0.096  -0.006   0.010   0.104   0.007  -0.000  -0.003  -0.000  -0.129   0.035  -0.104  -0.069
  0.005   0.002   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   0.001
  0.001  -0.010  -0.000   3.327   0.478   0.666  -1.418  -0.515  -0.711   0.039   0.013   0.018  -0.052  -0.057  -0.053   0.009
 -0.001  -0.096   0.000   0.478   3.640   0.621  -0.515  -1.753  -0.665   0.013   0.046   0.017   0.010  -0.049   0.061  -0.007
  0.000  -0.006   0.000   0.666   0.621   3.161  -0.711  -0.665  -1.243   0.018   0.017   0.035  -0.023  -0.002   0.001  -0.074
 -0.001   0.010   0.000  -1.418  -0.515  -0.711   1.518   0.556   0.758  -0.039  -0.014  -0.019   0.057   0.062   0.058  -0.010
  0.001   0.104  -0.000  -0.515  -1.753  -0.665   0.556   1.875   0.711  -0.014  -0.047  -0.018  -0.011   0.053  -0.067   0.008
 -0.000   0.007  -0.000  -0.711  -0.665  -1.243   0.758   0.711   1.332  -0.019  -0.018  -0.034   0.025   0.002  -0.001   0.081
 -0.000  -0.000  -0.000   0.039   0.013   0.018  -0.039  -0.014  -0.019   0.001   0.000   0.000  -0.002  -0.002  -0.002   0.000
 -0.000  -0.003   0.000   0.013   0.046   0.017  -0.014  -0.047  -0.018   0.000   0.001   0.000   0.000  -0.002   0.002  -0.000
  0.000  -0.000   0.000   0.018   0.017   0.035  -0.019  -0.018  -0.034   0.000   0.000   0.001  -0.001   0.000  -0.000  -0.002
 -0.002  -0.129   0.001  -0.052   0.010  -0.023   0.057  -0.011   0.025  -0.002   0.000  -0.001   1.925  -0.162   0.008  -0.138
 -0.001   0.035   0.001  -0.057  -0.049  -0.002   0.062   0.053   0.002  -0.002  -0.002   0.000  -0.162   1.722   0.039  -0.240
 -0.000  -0.104   0.000  -0.053   0.061   0.001   0.058  -0.067  -0.001  -0.002   0.002  -0.000   0.008   0.039   2.019   0.024
 -0.001  -0.069   0.001   0.009  -0.007  -0.074  -0.010   0.008   0.081   0.000  -0.000  -0.002  -0.138  -0.240   0.024   1.842
  0.000   0.035  -0.000  -0.063  -0.001   0.064   0.069   0.002  -0.070  -0.002   0.000   0.002  -0.013  -0.034   0.005  -0.022
 -0.002   0.068   0.000   0.019  -0.007   0.005  -0.021   0.007  -0.005   0.001  -0.000   0.000  -0.030   0.013   0.009   0.018
 -0.000   0.053   0.000   0.014   0.001  -0.010  -0.015  -0.001   0.010   0.000   0.000  -0.000   0.015  -0.025  -0.001   0.022
 -0.001   0.027   0.000   0.009  -0.039  -0.006  -0.009   0.042   0.007   0.000  -0.001  -0.000   0.009  -0.001  -0.049   0.001
 -0.001   0.068   0.000  -0.006  -0.008   0.005   0.006   0.009  -0.005  -0.000  -0.000   0.000   0.019   0.021   0.001  -0.031
  0.000  -0.006  -0.000   0.016  -0.006  -0.021  -0.017   0.007   0.023   0.000  -0.000  -0.001  -0.000   0.004  -0.001  -0.001
  0.000   0.008   0.000   0.002  -0.001   0.001  -0.003   0.001  -0.001   0.000  -0.000   0.000   0.003   0.003  -0.000   0.003
  0.000   0.006   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.001   0.000   0.000  -0.000   0.003   0.004   0.000   0.004
 -0.000   0.003   0.000   0.001  -0.005  -0.001  -0.001   0.005   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.001
  0.000   0.008   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.004   0.000   0.003
 -0.000  -0.001  -0.000   0.002  -0.001  -0.002  -0.002   0.001   0.003   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001
  0.001  -0.001  -0.000  -0.011  -0.029  -0.050   0.014   0.029   0.041  -0.000  -0.001  -0.001  -0.001   0.001  -0.002   0.000
 -0.000   0.003  -0.000  -0.079  -0.088  -0.068   0.074   0.080   0.067  -0.002  -0.002  -0.002   0.003   0.001  -0.001   0.002
  0.001   0.001  -0.000  -0.052  -0.024  -0.023   0.047   0.024   0.025  -0.001  -0.001  -0.001   0.002   0.005   0.001   0.002
 -0.002   0.009   0.000   0.033   0.016   0.043  -0.031  -0.018  -0.038   0.001   0.000   0.001   0.000   0.001   0.003   0.000
  0.000   0.003  -0.000  -0.025  -0.036  -0.046   0.027   0.032   0.042  -0.001  -0.001  -0.001   0.003   0.001  -0.000   0.005
 -0.000   0.003   0.000  -0.002   0.010  -0.016   0.003  -0.006   0.011  -0.000   0.000  -0.000   0.002   0.003   0.001  -0.003
 -0.001   0.005   0.000   0.042   0.027   0.020  -0.033  -0.027  -0.019   0.001   0.001   0.000   0.002   0.000   0.002  -0.000
  0.000  -0.000  -0.000   0.000  -0.002  -0.008   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.008  -0.010  -0.006   0.005   0.005   0.004  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.005  -0.003  -0.001   0.003   0.001   0.002  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.001   0.000   0.003  -0.001   0.005  -0.002  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.005  -0.005   0.002   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000   0.001   0.002  -0.003   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   0.007   0.002   0.003  -0.002  -0.002  -0.002   0.000   0.000   0.000  -0.000  -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  -0.001   0.000  -0.000
 -0.001   0.070  -0.001  -0.000  -0.007  -0.017   0.000   0.008   0.018  -0.000  -0.000  -0.001  -0.072  -0.157   0.026  -0.115
  0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
  0.000  -0.000   0.000   0.004   0.005   0.003   0.003   0.001   0.002   0.001   0.001   0.001   0.008   0.014  -0.002   0.011
 -0.000  -0.007   0.000   0.005   0.005   0.007   0.001   0.003  -0.002   0.001   0.002   0.001   0.020   0.038  -0.005   0.028
  0.000  -0.017   0.000   0.003   0.007   0.012   0.002  -0.002  -0.005   0.001   0.001   0.001   0.023   0.039  -0.005   0.034
 -0.000   0.000   0.000   0.003   0.001   0.002  -0.013  -0.009  -0.008  -0.000   0.000  -0.000  -0.009  -0.015   0.002  -0.012
  0.000   0.008  -0.000   0.001   0.003  -0.002  -0.009  -0.012  -0.004   0.000  -0.000  -0.000  -0.021  -0.041   0.005  -0.030
 -0.000   0.018  -0.000   0.002  -0.002  -0.005  -0.008  -0.004  -0.004  -0.000  -0.000  -0.000  -0.025  -0.043   0.005  -0.036
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000   0.001   0.002   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
  0.000  -0.001   0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000  -0.072   0.001   0.008   0.020   0.023  -0.009  -0.021  -0.025   0.000   0.001   0.001   0.082   0.157  -0.021   0.120
 -0.001  -0.157   0.001   0.014   0.038   0.039  -0.015  -0.041  -0.043   0.001   0.001   0.001   0.157   0.314  -0.046   0.236
  0.000   0.026  -0.000  -0.002  -0.005  -0.005   0.002   0.005   0.005  -0.000  -0.000  -0.000  -0.021  -0.046   0.008  -0.034
 -0.000  -0.115   0.001   0.011   0.028   0.034  -0.012  -0.030  -0.036   0.000   0.001   0.001   0.120   0.236  -0.034   0.180
 -0.000  -0.019   0.000   0.002   0.005   0.002  -0.002  -0.005  -0.002   0.000   0.000   0.000   0.016   0.034  -0.005   0.024
 -0.002   0.012  -0.000  -0.000  -0.002  -0.002  -0.000   0.002   0.002   0.000  -0.000  -0.000  -0.019  -0.025   0.002  -0.021
 -0.001   0.022  -0.000   0.000  -0.005  -0.004  -0.000   0.005   0.004   0.000  -0.000  -0.000  -0.025  -0.053   0.007  -0.037
 -0.000  -0.003  -0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.002   0.006  -0.004   0.005
 -0.001   0.017  -0.000   0.000  -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.000  -0.000  -0.021  -0.037   0.005  -0.033
  0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.004   0.002  -0.004
  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   0.000  -0.001
  0.001   0.002  -0.000  -0.000  -0.000  -0.000   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  -0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   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  -0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.005  -0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.001  -0.002   0.001  -0.002
 -0.001  -0.000  -0.000  -0.003  -0.003  -0.004  -0.002  -0.003  -0.002   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.002
 -0.000   0.003  -0.000   0.001  -0.006   0.001  -0.002   0.000  -0.001   0.000  -0.000   0.000  -0.002  -0.006   0.000  -0.005
  0.000  -0.002   0.000   0.003  -0.001   0.003   0.001   0.001   0.001  -0.000  -0.000   0.000   0.002   0.005  -0.001   0.003
 -0.000   0.001  -0.000   0.002  -0.006  -0.000  -0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.001  -0.004   0.000  -0.003
 -0.000   0.000  -0.000   0.004  -0.000  -0.004  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001
  0.000  -0.001   0.000   0.005   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.002  -0.000   0.001
 -0.000   0.000  -0.000  -0.001  -0.001  -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  -0.004  -0.005  -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  -0.003  -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   0.002   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  -0.001  -0.001  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   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   0.003   0.001   0.001  -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      0.0046: real time      0.0046
    FORNL :  cpu time      0.2676: real time      0.2683
    STRESS:  cpu time      2.8033: real time      2.8099
    FORCOR:  cpu time      0.4345: real time      0.4355
    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  1007.22666  1007.22666  1007.22666
  Ewald    -222.84598 -1624.58001 -3237.48953  -773.56828  -177.31541 -2412.69219
  Hartree 22866.56579 21650.02923 20067.37595  -859.43281  -121.69718 -2352.75901
  E(xc)   -4576.07107 -4575.95706 -4575.55803    -0.61938     0.16045    -0.56681
  Local  -38053.28799-35433.90801-32219.47788  1648.47442   301.55878  4777.79789
  n-local   461.88209   446.23204   442.68408     9.55847    -4.09543     2.91659
  augment  3756.64714  3753.81195  3751.14887    -6.21038    -1.47915    -4.77921
  Kinetic 14760.85605 14777.12278 14763.74925   -18.49116     3.04625    -9.99115
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.97269    -0.02243    -0.34064    -0.28912     0.17830    -0.07388
  in kB       0.68574    -0.01581    -0.24015    -0.20383     0.12570    -0.05209
  external pressure =        0.14 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2272.61
      direct lattice vectors                 reciprocal lattice vectors
    13.740398889  0.162028574  0.145371436     0.072290164  0.041886544 -0.000567577
    -6.725831523 11.606255807 -0.115445935    -0.001013254  0.085577121  0.000389209
     0.147434019 -0.062635266 14.155720899    -0.000750644  0.000267766  0.070651820

  length of vectors
    13.742123116 13.414742312 14.156627216     0.083550419  0.085584004  0.070656315


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.243E+03 0.121E+03 -.218E+02   0.244E+03 -.119E+03 0.232E+02   -.992E+00 -.136E+01 -.144E+01
   -.919E+01 0.275E+03 0.187E+03   0.491E+01 -.274E+03 -.186E+03   0.431E+01 -.363E+00 -.123E+01
   -.564E+02 -.289E+03 -.141E+03   0.564E+02 0.299E+03 0.143E+03   0.418E-02 -.105E+02 -.187E+01
   -.386E+03 -.632E+03 0.587E+03   0.394E+03 0.648E+03 -.605E+03   -.791E+01 -.159E+02 0.188E+02
   0.193E+03 0.271E+03 -.162E+03   -.192E+03 -.273E+03 0.160E+03   -.120E+01 0.181E+01 0.247E+01
   -.939E+01 -.346E+03 -.246E+03   0.689E+01 0.346E+03 0.247E+03   0.251E+01 0.366E+00 -.130E+01
   -.315E+03 -.124E+03 0.230E+03   0.317E+03 0.126E+03 -.231E+03   -.291E+01 -.203E+01 0.141E+01
   0.192E+02 0.319E+03 0.317E+03   -.293E+02 -.312E+03 -.309E+03   0.101E+02 -.705E+01 -.841E+01
   0.498E+01 0.306E+03 0.230E+03   -.362E+01 -.304E+03 -.229E+03   -.138E+01 -.143E+01 -.105E+01
   -.142E+03 -.199E+03 0.182E+03   0.143E+03 0.193E+03 -.185E+03   -.815E+00 0.650E+01 0.244E+01
   0.299E+02 0.318E+03 0.117E+03   -.183E+02 -.319E+03 -.119E+03   -.116E+02 0.764E+00 0.173E+01
   -.239E+03 -.544E+02 -.192E+03   0.247E+03 0.483E+02 0.191E+03   -.791E+01 0.613E+01 0.121E+01
   0.218E+02 -.275E+03 -.133E+03   -.262E+02 0.271E+03 0.133E+03   0.447E+01 0.351E+01 0.772E-01
   0.229E+03 -.524E+02 0.287E+03   -.230E+03 0.568E+02 -.279E+03   0.209E+00 -.440E+01 -.768E+01
   -.282E+03 -.144E+03 0.167E+03   0.281E+03 0.144E+03 -.175E+03   0.124E+01 -.395E+00 0.731E+01
   0.112E+02 0.253E+03 0.274E+03   -.759E+01 -.258E+03 -.276E+03   -.368E+01 0.517E+01 0.196E+01
   -.204E+03 0.198E+03 -.285E+03   0.202E+03 -.202E+03 0.289E+03   0.216E+01 0.424E+01 -.403E+01
   -.187E+03 0.677E+02 -.247E+03   0.188E+03 -.703E+02 0.241E+03   -.535E+00 0.255E+01 0.651E+01
   0.329E+03 -.108E+03 0.258E+03   -.328E+03 0.113E+03 -.245E+03   -.112E+01 -.432E+01 -.124E+02
   0.288E+03 -.416E+02 0.244E+03   -.279E+03 0.391E+02 -.250E+03   -.962E+01 0.250E+01 0.619E+01
   -.151E+01 -.367E+03 -.292E+03   -.101E+02 0.368E+03 0.295E+03   0.116E+02 -.255E+00 -.303E+01
   0.208E+03 0.170E+03 -.170E+03   -.209E+03 -.163E+03 0.175E+03   0.961E+00 -.749E+01 -.513E+01
   0.241E+02 -.294E+03 -.349E+03   -.218E+02 0.290E+03 0.337E+03   -.234E+01 0.379E+01 0.119E+02
   0.122E+03 0.698E+02 -.110E+03   -.124E+03 -.682E+02 0.116E+03   0.208E+01 -.190E+01 -.543E+01
   0.112E+03 0.710E+02 -.957E+02   -.109E+03 -.753E+02 0.928E+02   -.305E+01 0.452E+01 0.297E+01
   -.816E+02 -.592E+02 -.962E+02   0.868E+02 0.603E+02 0.921E+02   -.550E+01 -.115E+01 0.414E+01
   0.975E+02 -.119E+03 0.963E+02   -.101E+03 0.122E+03 -.923E+02   0.347E+01 -.274E+01 -.422E+01
   0.929E+02 -.632E+02 0.110E+03   -.938E+02 0.631E+02 -.117E+03   0.102E+01 0.122E+00 0.660E+01
   -.940E+02 0.746E+02 -.219E+03   0.970E+02 -.702E+02 0.218E+03   -.313E+01 -.453E+01 0.338E+00
   -.704E+02 0.112E+03 -.124E+03   0.673E+02 -.111E+03 0.119E+03   0.320E+01 -.127E+01 0.502E+01
   -.834E+02 0.811E+02 -.912E+02   0.824E+02 -.819E+02 0.900E+02   0.942E+00 0.886E+00 0.123E+01
   0.619E+02 0.194E+03 0.114E+03   -.601E+02 -.188E+03 -.110E+03   -.184E+01 -.627E+01 -.446E+01
   -.362E+02 -.117E+03 0.454E+02   0.326E+02 0.122E+03 -.437E+02   0.377E+01 -.453E+01 -.154E+01
   -.125E+03 -.540E+02 0.763E+02   0.126E+03 0.510E+02 -.756E+02   -.881E+00 0.299E+01 -.672E+00
   0.129E+03 -.132E+02 -.744E+02   -.123E+03 0.825E+01 0.727E+02   -.637E+01 0.506E+01 0.190E+01
   0.598E+02 -.949E+02 0.903E+02   -.580E+02 0.941E+02 -.965E+02   -.191E+01 0.968E+00 0.641E+01
   0.894E+02 0.879E+02 -.260E+02   -.874E+02 -.831E+02 0.280E+02   -.188E+01 -.517E+01 -.219E+01
   -.146E+03 0.208E+03 -.112E+03   0.186E+03 -.207E+03 0.113E+03   -.400E+02 -.142E+01 -.107E+01
   -.184E+03 0.202E+03 -.110E+03   0.202E+03 -.219E+03 0.107E+03   -.180E+02 0.169E+02 0.366E+01
   0.768E+02 -.118E+03 -.331E+03   -.571E+02 0.133E+03 0.353E+03   -.197E+02 -.151E+02 -.215E+02
   -.475E+02 -.237E+03 0.340E+03   0.631E+02 0.242E+03 -.366E+03   -.156E+02 -.461E+01 0.263E+02
   0.254E+03 0.414E+02 0.406E+03   -.254E+03 -.473E+01 -.427E+03   -.352E+00 -.368E+02 0.212E+02
   0.723E+02 -.130E+03 -.298E+03   -.497E+02 0.144E+03 0.318E+03   -.227E+02 -.144E+02 -.203E+02
   -.772E+02 -.119E+03 0.242E+03   0.975E+02 0.985E+02 -.257E+03   -.203E+02 0.207E+02 0.158E+02
   0.488E+02 -.204E+03 -.181E+03   -.196E+02 0.225E+03 0.187E+03   -.292E+02 -.218E+02 -.574E+01
   0.238E+03 -.233E+03 0.202E+03   -.257E+03 0.250E+03 -.205E+03   0.191E+02 -.173E+02 0.289E+01
   0.158E+03 -.173E+03 0.654E+02   -.170E+03 0.194E+03 -.590E+02   0.123E+02 -.207E+02 -.644E+01
   -.191E+03 0.275E+01 -.316E+03   0.190E+03 -.138E+02 0.344E+03   0.730E+00 0.111E+02 -.286E+02
   -.692E+02 -.101E+03 0.319E+03   0.900E+02 0.863E+02 -.340E+03   -.208E+02 0.145E+02 0.215E+02
   0.127E+03 0.109E+03 -.401E+03   -.153E+03 -.998E+02 0.424E+03   0.254E+02 -.911E+01 -.238E+02
   0.168E+02 0.103E+03 0.282E+03   -.410E+02 -.118E+03 -.303E+03   0.242E+02 0.154E+02 0.211E+02
   0.125E+03 0.148E+03 -.409E+03   -.147E+03 -.139E+03 0.437E+03   0.228E+02 -.923E+01 -.279E+02
   -.867E+02 0.320E+02 0.133E+03   0.660E+02 -.357E+02 -.137E+03   0.207E+02 0.377E+01 0.403E+01
   0.785E+02 0.119E+03 -.312E+03   -.939E+02 -.105E+03 0.336E+03   0.155E+02 -.140E+02 -.241E+02
   0.696E+02 0.186E+03 0.474E+03   -.719E+02 -.195E+03 -.499E+03   0.232E+01 0.929E+01 0.257E+02
   -.153E+03 -.823E+02 -.217E+03   0.150E+03 0.804E+02 0.238E+03   0.229E+01 0.194E+01 -.211E+02
   -.264E+02 -.194E+03 -.940E+02   0.203E+02 0.197E+03 0.102E+03   0.618E+01 -.371E+01 -.793E+01
   0.322E+03 0.100E+03 0.156E+03   -.342E+03 -.130E+03 -.161E+03   0.202E+02 0.292E+02 0.473E+01
   -.628E+01 0.473E+03 -.564E+02   0.188E+02 -.501E+03 0.706E+02   -.125E+02 0.285E+02 -.143E+02
   -.273E+03 -.721E+02 0.355E+00   0.258E+03 0.813E+02 0.226E+02   0.150E+02 -.923E+01 -.230E+02
   0.356E+03 0.283E+02 0.901E+02   -.381E+03 -.523E+02 -.862E+02   0.248E+02 0.241E+02 -.397E+01
   -.553E+02 0.409E+03 -.139E+03   0.734E+02 -.434E+03 0.163E+03   -.181E+02 0.259E+02 -.242E+02
   0.345E+03 -.152E+03 -.831E+02   -.367E+03 0.141E+03 0.112E+03   0.221E+02 0.103E+02 -.289E+02
   -.111E+03 0.393E+03 -.105E+02   0.136E+03 -.413E+03 0.225E+02   -.253E+02 0.198E+02 -.121E+02
   0.782E+02 -.391E+03 0.263E+02   -.101E+03 0.405E+03 -.461E+02   0.233E+02 -.140E+02 0.199E+02
   -.383E+03 0.576E+02 -.780E+02   0.409E+03 -.425E+02 0.695E+02   -.261E+02 -.151E+02 0.852E+01
   0.225E+03 -.316E+03 -.764E+02   -.262E+03 0.327E+03 0.767E+02   0.368E+02 -.115E+02 -.334E+00
   0.798E+02 -.385E+03 0.362E+02   -.106E+03 0.402E+03 -.529E+02   0.264E+02 -.176E+02 0.167E+02
   -.364E+03 -.301E+03 -.234E+03   0.379E+03 0.320E+03 0.251E+03   -.150E+02 -.186E+02 -.163E+02
   -.302E+03 -.932E+02 -.135E+03   0.328E+03 0.117E+03 0.131E+03   -.262E+02 -.237E+02 0.426E+01
   0.348E+03 0.327E+03 0.192E+02   -.357E+03 -.355E+03 -.324E+02   0.958E+01 0.274E+02 0.133E+02
   0.788E+02 0.220E+03 0.120E+03   -.784E+02 -.226E+03 -.129E+03   -.426E+00 0.663E+01 0.863E+01
   0.596E+02 0.167E+03 0.185E+03   -.811E+02 -.156E+03 -.182E+03   0.214E+02 -.107E+02 -.255E+01
   -.106E+03 -.255E+03 -.225E+03   0.115E+03 0.264E+03 0.232E+03   -.981E+01 -.859E+01 -.756E+01
   -.551E+02 -.344E+03 -.420E+03   0.567E+02 0.358E+03 0.440E+03   -.162E+01 -.147E+02 -.205E+02
   0.207E+03 0.177E+03 -.329E+03   -.236E+03 -.162E+03 0.352E+03   0.286E+02 -.150E+02 -.231E+02
   -.112E+03 0.269E+03 0.370E+03   0.101E+03 -.284E+03 -.400E+03   0.106E+02 0.149E+02 0.298E+02
   0.910E+02 -.194E+03 0.175E+03   -.894E+02 0.169E+03 -.173E+03   -.161E+01 0.242E+02 -.264E+01
   0.505E+02 0.267E+03 -.374E+03   -.584E+02 -.267E+03 0.404E+03   0.801E+01 0.564E+00 -.300E+02
   0.478E+02 0.384E+03 0.307E+03   -.492E+02 -.402E+03 -.321E+03   0.134E+01 0.177E+02 0.141E+02
   0.183E+03 0.864E+02 -.235E+03   -.201E+03 -.955E+02 0.267E+03   0.179E+02 0.924E+01 -.318E+02
   -.142E+03 -.125E+03 0.339E+03   0.159E+03 0.105E+03 -.364E+03   -.168E+02 0.202E+02 0.251E+02
   -.367E+03 -.884E+02 0.441E+03   0.386E+03 0.887E+02 -.465E+03   -.190E+02 -.268E+00 0.238E+02
   -.326E+02 -.146E+03 -.396E+03   0.568E+02 0.153E+03 0.426E+03   -.242E+02 -.667E+01 -.298E+02
   0.965E+02 0.262E+03 0.463E+03   -.103E+03 -.273E+03 -.487E+03   0.682E+01 0.114E+02 0.238E+02
   0.182E+03 -.563E+02 0.298E+03   -.172E+03 0.785E+02 -.314E+03   -.944E+01 -.223E+02 0.165E+02
   -.125E+03 0.133E+03 -.322E+03   0.117E+03 -.149E+03 0.311E+03   0.716E+01 0.159E+02 0.102E+02
   0.258E+03 -.509E+02 0.340E+03   -.259E+03 0.778E+02 -.361E+03   0.975E+00 -.269E+02 0.204E+02
   0.536E+02 0.295E+02 0.309E+03   -.339E+02 -.107E+02 -.322E+03   -.198E+02 -.188E+02 0.131E+02
   -.136E+03 -.383E+02 -.322E+03   0.124E+03 0.189E+02 0.344E+03   0.122E+02 0.194E+02 -.216E+02
   -.226E+03 0.679E+02 -.283E+03   0.226E+03 -.952E+02 0.294E+03   -.973E-01 0.274E+02 -.103E+02
   0.343E+03 -.362E+03 0.150E+03   -.365E+03 0.378E+03 -.159E+03   0.212E+02 -.168E+02 0.918E+01
   0.155E+03 -.457E+03 0.516E+02   -.158E+03 0.479E+03 -.547E+02   0.304E+01 -.220E+02 0.311E+01
   0.868E+02 0.180E+03 -.197E+03   -.824E+02 -.180E+03 0.192E+03   -.441E+01 0.246E+00 0.515E+01
   -.548E+03 -.261E+03 -.108E+03   0.579E+03 0.285E+03 0.824E+02   -.306E+02 -.241E+02 0.257E+02
   0.150E+03 0.188E+03 -.681E+02   -.157E+03 -.187E+03 0.415E+02   0.705E+01 -.134E+01 0.267E+02
   0.272E+03 0.205E+03 -.778E+02   -.291E+03 -.220E+03 0.564E+02   0.194E+02 0.158E+02 0.215E+02
   -.297E+03 -.396E+02 -.489E+02   0.311E+03 0.461E+02 0.235E+02   -.140E+02 -.649E+01 0.255E+02
   -.359E+03 -.641E+02 -.301E+02   0.379E+03 0.802E+02 0.399E+01   -.206E+02 -.161E+02 0.262E+02
   0.796E+02 -.120E+03 -.296E+02   -.829E+02 0.122E+03 0.826E+00   0.335E+01 -.181E+01 0.290E+02
   0.340E+03 0.358E+02 0.213E+02   -.357E+03 -.472E+02 0.679E+01   0.167E+02 0.114E+02 -.282E+02
   -.576E+02 0.444E+03 0.308E+02   0.604E+02 -.468E+03 -.658E+01   -.277E+01 0.238E+02 -.242E+02
   0.190E+03 0.900E+01 0.209E+03   -.190E+03 -.730E+01 -.206E+03   0.223E+00 -.171E+01 -.331E+01
   0.303E+03 0.290E+02 0.240E+02   -.331E+03 -.404E+02 -.285E+02   0.288E+02 0.114E+02 0.448E+01
   -.276E+03 0.341E+03 -.751E+02   0.289E+03 -.357E+03 0.830E+02   -.128E+02 0.165E+02 -.785E+01
   -.130E+03 0.481E+03 -.210E+02   0.136E+03 -.508E+03 0.259E+02   -.627E+01 0.264E+02 -.499E+01
   -.109E+03 -.264E+03 0.175E+02   0.117E+03 0.264E+03 0.958E+01   -.793E+01 -.235E-02 -.272E+02
   -.265E+03 -.263E+03 0.987E+02   0.286E+03 0.277E+03 -.779E+02   -.207E+02 -.134E+02 -.209E+02
   0.142E+02 -.334E+02 -.106E+03   -.231E+02 0.238E+02 0.109E+03   0.893E+01 0.970E+01 -.336E+01
 -----------------------------------------------------------------------------------------------
   0.354E+01 -.495E+01 0.152E+02   -.122E-11 0.131E-11 -.190E-11   -.391E+01 0.505E+01 -.150E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.97111      7.38667      8.60021         0.016970      0.012036     -0.003440
     -1.41228      5.06294      7.74291         0.023714     -0.004322      0.124986
     12.17968      2.84906      1.56092         0.069264     -0.002007     -0.123704
      3.97647      9.12197      6.23364         0.011964     -0.000945     -0.009910
      3.92790      3.92186      6.22984        -0.002202      0.056982     -0.095023
     -1.24144     10.33517     10.88215         0.010403      0.017719      0.028066
      8.50201      6.59912      3.20239        -0.060482      0.000983      0.001673
      8.43174      1.44640      3.26061         0.036333      0.092990      0.034284
      8.59802      8.95564     12.85730        -0.018784     -0.015307     -0.026901
     -3.76949     11.43423     12.62911        -0.005221      0.029134      0.008847
      5.54568      8.64414     12.85103        -0.022084     -0.001117     -0.006019
      8.49892      9.18921      1.80152        -0.011091      0.002459      0.009197
      1.64835      2.80834      1.56856         0.013371      0.016389      0.010724
     -1.29859      2.57919     12.60868        -0.004188      0.002246     -0.006743
      9.97326      4.11855      3.43813         0.030280      0.024106     -0.003544
      5.43940      1.38638      2.97318        -0.022342      0.000450     -0.004269
      1.71064      5.05990     10.77792        -0.015459     -0.013632      0.057190
      8.55661      1.21830      6.20977         0.001204     -0.001045      0.028961
     -1.32886     10.40819      7.80006         0.006583     -0.000812      0.023712
      5.55658      6.64051      3.12411        -0.010712      0.012484     -0.000257
      1.76102     10.40343     11.12115         0.009214     -0.021483      0.009321
     -2.72470      7.74378     10.81395         0.001675     -0.005455      0.012181
      8.47025      6.42443      6.41398        -0.030605     -0.007993     -0.022600
     -1.33448      5.06032     10.90367         0.057776     -0.194908      0.020411
      5.47289      1.36883      6.22190        -0.031746      0.025152     -0.062734
      5.46155      6.50464      6.38723        -0.065848     -0.012938     -0.245877
     -2.91372      7.64936      7.65595         0.010232      0.061039      0.026862
      3.87203      4.09418      3.05097         0.056900      0.049204      0.042461
      3.37795      7.84378     11.09304         0.026112      0.040684     -0.044380
     10.08069      3.96515      6.52013        -0.044129     -0.037337     -0.026604
      3.04407      0.11306      1.74927        -0.016284      0.000804     -0.019709
      1.52279      4.93297      7.67519         0.044313      0.046065     -0.169298
      1.75951     10.35157      7.86363         0.092789      0.014036      0.170418
      1.95701      2.71199     12.65805        -0.021271     -0.121843     -0.001034
      5.32921      9.24267      1.76789        -0.119443     -0.078484      0.069009
      4.25872     11.50882     12.50312        -0.073159      0.042765     -0.042337
     10.78828      0.25798      1.48571         0.205912     -0.088231     -0.082136
     12.04607      1.09340      1.50459        -0.039823     -0.021215      0.002906
     -1.31210      8.71164     10.70612        -0.002995     -0.011717     -0.016485
      0.09698      5.38190     11.32767         0.064827      0.015465      0.012290
     -1.89649      6.50030      7.17727        -0.003354      0.002976     -0.012515
      1.91900      6.36835      7.45134        -0.004709     -0.019674      0.012020
      6.90157      1.64369      6.67021        -0.005529      0.001250      0.012988
      5.02616     10.24022     12.26279         0.012921     -0.026411      0.003577
      6.73852      9.71777      1.89726         0.087609      0.036986     -0.003462
     -5.16990     10.42191     12.60044        -0.004004      0.001396     -0.002241
      8.65213      2.99438      3.54806        -0.008691     -0.076141      0.004847
      4.76136      5.18882      6.87576        -0.018512     -0.011686      0.011901
      4.76833      2.98178      2.55822         0.012801     -0.027352     -0.019468
      2.33498      8.80797     11.63936        -0.012050      0.001449      0.003549
      0.37570     10.02310      7.36253        -0.057474     -0.020261     -0.032645
      9.07537      4.93156      7.14602        -0.005991     -0.008769      0.012993
      0.43168      2.59193     12.55331         0.029189      0.004407     -0.005204
      2.24627      1.33202      2.23820        -0.001502     -0.003722     -0.002823
      7.06641      6.39167      2.44273         0.030458     -0.014822     -0.004148
     11.29215      3.25125      2.78201        -0.044394      0.027963      0.051337
     -2.42952     10.86216     11.78500         0.008465     -0.007709     -0.019983
     -1.76226      3.66003     11.30139         0.018172      0.060932     -0.039897
     11.37416      4.01050      7.43246         0.006800      0.004582      0.019454
      4.51804      7.64934      6.93339        -0.018900      0.017109      0.019707
      4.91431      0.09417      6.80597         0.006937      0.006652     -0.008219
      4.39409      7.48357     12.15400         0.013736     -0.009205      0.003481
      4.88823      8.25130      2.83262         0.024283      0.056308     -0.033839
      4.41488      0.12113      2.43475         0.026991      0.003789      0.010874
     -4.16851      7.51529      6.80714         0.000724      0.006051      0.012301
      2.44002      3.89714     11.79236         0.012585      0.048289     -0.043107
      2.42761      3.97960      2.64540        -0.067630     -0.014515     -0.027907
      2.95778     11.55498     11.73490         0.050248      0.006652      0.029058
      8.88695      8.14541      3.09193         0.000992      0.014083      0.003632
      2.36170     11.58574      7.22802        -0.011173     -0.007800      0.002400
      2.39804      3.98190      6.79418        -0.036263      0.012503      0.018754
     -4.08780      8.18812     11.67542         0.001776     -0.002844     -0.000418
      9.59999      0.86236      2.15329        -0.118467      0.058553      0.095996
     -0.02509      2.94750      1.64921        -0.029237      0.005436     -0.002728
      0.18184     10.75579     11.53445        -0.033168     -0.007646      0.010354
     -2.29663      6.09867     11.36228        -0.076372      0.097219      0.043871
      0.07939      4.71220      7.13865        -0.025102     -0.008185     -0.006885
      2.70271      9.14184      7.34027        -0.012776     -0.007170      0.004760
      4.59475      2.56976      6.79197         0.017280     -0.052334      0.002991
      7.13977      8.34569     12.48669         0.020220      0.001276     -0.006447
      4.35340     10.50309      2.08208        -0.014263      0.046477     -0.009324
      2.59363      1.45261     12.12581        -0.021342      0.040783      0.005968
      9.61961      5.59092      2.65989         0.021288     -0.016792      0.003633
      6.79498      6.63656      7.05795         0.060688      0.000899      0.041311
      7.05955      1.13554      2.52517         0.001838      0.003096     -0.010285
     -2.22526      8.96385      7.35413        -0.029690     -0.036040      0.019150
      2.63602      6.54782     10.56281        -0.005070     -0.026187     -0.010058
      4.37807      5.45730      2.65106        -0.008393     -0.003888     -0.013908
     11.81800      1.12937     12.38879        -0.009311     -0.007448     -0.004140
     -4.42893     10.49287      2.07795         0.003959     -0.003938     -0.000130
      9.60282      2.53659      6.62987         0.016130      0.021039      0.001905
     11.80070      3.20249     14.26438        -0.005240      0.007666      0.049045
     -1.35540     10.97106      9.38173         0.015421      0.009566     -0.020780
     -1.28205      5.06547      9.33118         0.006868      0.016529     -0.111360
      4.02882      8.34535      9.79456        -0.022084     -0.018172      0.014538
      5.31765      1.42425      4.73085         0.006750      0.001894      0.059706
      4.93213      8.75929      0.39416        -0.000003     -0.006085     -0.023901
      3.25992      0.20078      0.25544         0.011712      0.009016     -0.003431
     10.51221      4.38834      5.14509         0.012684     -0.001430      0.018569
      5.40934      6.57693      4.89667         0.003775     -0.015233      0.149133
     -3.21044      7.40115      9.10746         0.004224     -0.011512     -0.018976
      1.63093      4.46413      9.10751         0.002992     -0.032102      0.092887
      3.90606      4.04208      4.64410         0.004156     -0.003681      0.036341
      3.78266     11.47036     14.05863        -0.003718      0.005860      0.014031
      8.80891      8.63070      0.22679         0.004836     -0.020037      0.011579
      8.66504      0.60111      4.61753        -0.019590     -0.008446     -0.009825
      1.93113     10.35057      9.35281        -0.018858     -0.024355     -0.112124
      2.36771      3.02165     14.09632         0.010954     -0.002693      0.006140
      8.22733      6.23510      4.77093         0.010430      0.003196      0.024902
 -----------------------------------------------------------------------------------
    total drift:                               -0.374048      0.094396      0.171174


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.50494054 eV

  energy  without entropy=    -1001.49169862  energy(sigma->0) =    -1001.49831958
 
 d Force =-0.1983274E-02[-0.658E-02, 0.261E-02]  d Energy =-0.2777862E-02 0.795E-03
 d Force = 0.2233179E+01[ 0.219E+01, 0.227E+01]  d Ewald  = 0.2414996E+01-0.182E+00


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


    POTLOK:  cpu time      2.4252: real time      2.4310


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


 stress matrix after NEB project (eV)
      0.97269     -0.29034     -0.07388
     -0.28912     -0.02243      0.17664
     -0.07610      0.17830     -0.34064
  FORCES: max atom, RMS     0.254870    0.073866
  FORCE total and by dimension    0.771184    0.245877
  Stress total and by dimension    1.142278    0.972693
 Steepest descent step on ions:
 trial-energy change:    0.002778  1 .order    0.001986   -0.002641    0.006613
  (g-gl).g = 0.264E-02      g.g   = 0.264E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.261E-02   g(Stress)= 0.293E-04 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.20250  (harmonic =   0.28542) maximal distance =0.00047771
 next E    = -1001.507979   (d E  =  -0.00026)


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


    WAVPRE:  cpu time      0.0206: real time      0.0209
    FEWALD:  cpu time      0.0022: real time      0.0022
    GENKIN:  cpu time      0.0023: real time      0.0023

 real space projection operators:
  total allocation   :      45117.64 KBytes
  max/ min on nodes  :       1729.20        984.66

    ORTHCH:  cpu time      0.1715: real time      0.1719
    POTLOK:  cpu time      2.3853: real time      2.3909
    EDDIAG:  cpu time      0.5069: real time      0.5081
     LOOP+:  cpu time   1157.9699: real time   1161.1166


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




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


    TRIAL :  cpu time      2.8141: real time      2.8207
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.8226: real time      2.8292

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.5773969E-03  (-0.6358574E-01)
 number of electron     770.9999948 magnetization       0.7812486
 augmentation part      163.9541810 magnetization       0.5337226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64582.57114973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27392857
  PAW double counting   =     84604.14533036   -92040.55251035
  entropy T*S    EENTRO =        -0.01513210
  eigenvalues    EBANDS =    -21690.50102323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50551785 eV

  energy without entropy =    -1001.49038575  energy(sigma->0) =    -1001.49795180


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




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


    TRIAL :  cpu time      3.0717: real time      3.0789
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0732: real time      3.0807

 eigenvalue-minimisations  :  3510
 total energy-change (2. order) :-0.3534179E-02  (-0.3534181E-02)
 number of electron     770.9999948 magnetization       0.7812486
 augmentation part      163.9541810 magnetization       0.5337226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64582.57114973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27392857
  PAW double counting   =     84604.14533036   -92040.55251035
  entropy T*S    EENTRO =        -0.01513213
  eigenvalues    EBANDS =    -21690.50455738
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50905203 eV

  energy without entropy =    -1001.49391990  energy(sigma->0) =    -1001.50148597


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




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


    TRIAL :  cpu time      3.4990: real time      3.5082
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.5008: real time      3.5102

 eigenvalue-minimisations  :  3960
 total energy-change (2. order) :-0.2210196E-03  (-0.2210183E-03)
 number of electron     770.9999948 magnetization       0.7812486
 augmentation part      163.9541810 magnetization       0.5337226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64582.57114973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27392857
  PAW double counting   =     84604.14533036   -92040.55251035
  entropy T*S    EENTRO =        -0.01513214
  eigenvalues    EBANDS =    -21690.50477839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50927305 eV

  energy without entropy =    -1001.49414091  energy(sigma->0) =    -1001.50170698


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




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


    TRIAL :  cpu time      3.3442: real time      3.3530
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3457: real time      3.3549

 eigenvalue-minimisations  :  3700
 total energy-change (2. order) :-0.1337292E-04  (-0.1337429E-04)
 number of electron     770.9999948 magnetization       0.7812486
 augmentation part      163.9541810 magnetization       0.5337226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64582.57114973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27392857
  PAW double counting   =     84604.14533036   -92040.55251035
  entropy T*S    EENTRO =        -0.01513214
  eigenvalues    EBANDS =    -21690.50479176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50928642 eV

  energy without entropy =    -1001.49415429  energy(sigma->0) =    -1001.50172035


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




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


    TRIAL :  cpu time      3.4174: real time      3.4268
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1481: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      3.5673: real time      3.5771

 eigenvalue-minimisations  :  3990
 total energy-change (2. order) :-0.2012661E-05  (-0.2011366E-05)
 number of electron     770.9999954 magnetization       0.7356202
 augmentation part      163.9540228 magnetization       0.5174424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64582.57114973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.27392857
  PAW double counting   =     84604.14533036   -92040.55251035
  entropy T*S    EENTRO =        -0.01513214
  eigenvalues    EBANDS =    -21690.50479378
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50928844 eV

  energy without entropy =    -1001.49415630  energy(sigma->0) =    -1001.50172237


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




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


    POTLOK:  cpu time      0.4717: real time      0.4731
    SETDIJ:  cpu time      1.8231: real time      1.8277
    TRIAL :  cpu time      1.8360: real time      1.8413
    CORREC:  cpu time      3.2144: real time      3.2229
    CHARGE:  cpu time      0.1533: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.4993: real time      7.5204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7669788E-02  (-0.3601871E-02)
 number of electron     770.9999954 magnetization       0.7537648
 augmentation part      163.9409882 magnetization       0.5233085

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64592.85130464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65842952
  PAW double counting   =     84601.19215856   -92037.78423872
  entropy T*S    EENTRO =        -0.01440233
  eigenvalues    EBANDS =    -21680.41656985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50161865 eV

  energy without entropy =    -1001.48721632  energy(sigma->0) =    -1001.49441748


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




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


    POTLOK:  cpu time      0.4744: real time      0.4755
    SETDIJ:  cpu time      1.9050: real time      1.9099
    TRIAL :  cpu time      1.8907: real time      1.8961
    CORREC:  cpu time      3.2896: real time      3.2984
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      7.7100: real time      7.7311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3605763E-02  (-0.2094749E-02)
 number of electron     770.9999954 magnetization       0.7809301
 augmentation part      163.9454320 magnetization       0.5330497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64588.98564937
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.55327460
  PAW double counting   =     84596.94959280   -92032.30376267
  entropy T*S    EENTRO =        -0.01325576
  eigenvalues    EBANDS =    -21685.41931608
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50522441 eV

  energy without entropy =    -1001.49196865  energy(sigma->0) =    -1001.49859653


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




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


    POTLOK:  cpu time      0.4767: real time      0.4781
    SETDIJ:  cpu time      1.9140: real time      1.9190
    TRIAL :  cpu time      1.8770: real time      1.8824
    CORREC:  cpu time      3.2913: real time      3.3001
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.7158: real time      7.7371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1959448E-02  (-0.9752067E-04)
 number of electron     770.9999954 magnetization       0.7801760
 augmentation part      163.9445838 magnetization       0.5333012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64587.25451055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.55045754
  PAW double counting   =     84594.92549503   -92030.89745869
  entropy T*S    EENTRO =        -0.01328850
  eigenvalues    EBANDS =    -21686.53295006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50718386 eV

  energy without entropy =    -1001.49389536  energy(sigma->0) =    -1001.50053961


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




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


    POTLOK:  cpu time      0.5280: real time      0.5295
    SETDIJ:  cpu time      1.9656: real time      1.9708
    TRIAL :  cpu time      1.9733: real time      1.9785
    CORREC:  cpu time      3.3237: real time      3.3329
    CHARGE:  cpu time      0.1485: real time      0.1489
    --------------------------------------------
      LOOP:  cpu time      7.9400: real time      7.9617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1185416E-03  (-0.7810438E-04)
 number of electron     770.9999954 magnetization       0.7786121
 augmentation part      163.9438650 magnetization       0.5330223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64587.07634013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.53328526
  PAW double counting   =     84595.50107904   -92031.46311990
  entropy T*S    EENTRO =        -0.01335623
  eigenvalues    EBANDS =    -21686.70395679
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50730240 eV

  energy without entropy =    -1001.49394617  energy(sigma->0) =    -1001.50062429


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




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


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.9508: real time      1.9559
    TRIAL :  cpu time      1.8897: real time      1.8951
    CORREC:  cpu time      3.2643: real time      3.2733
    CHARGE:  cpu time      0.1520: real time      0.1524
    --------------------------------------------
      LOOP:  cpu time      7.7325: real time      7.7538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1008123E-03  (-0.4445598E-04)
 number of electron     770.9999954 magnetization       0.7787991
 augmentation part      163.9436354 magnetization       0.5328496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.93840232
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.51576593
  PAW double counting   =     84596.24682394   -92032.21662794
  entropy T*S    EENTRO =        -0.01334814
  eigenvalues    EBANDS =    -21686.81664523
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50740321 eV

  energy without entropy =    -1001.49405507  energy(sigma->0) =    -1001.50072914


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




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


    POTLOK:  cpu time      0.4793: real time      0.4804
    SETDIJ:  cpu time      1.9248: real time      1.9298
    TRIAL :  cpu time      1.8914: real time      1.8968
    CORREC:  cpu time      3.3282: real time      3.3370
    CHARGE:  cpu time      0.1480: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.7728: real time      7.7940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5403520E-04  (-0.7349332E-04)
 number of electron     770.9999954 magnetization       0.7789660
 augmentation part      163.9430717 magnetization       0.5325604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.80423919
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.50933681
  PAW double counting   =     84596.39447006   -92032.36904352
  entropy T*S    EENTRO =        -0.01334092
  eigenvalues    EBANDS =    -21686.93967189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50745725 eV

  energy without entropy =    -1001.49411633  energy(sigma->0) =    -1001.50078679


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4764: real time      0.4776
    SETDIJ:  cpu time      1.9016: real time      1.9065
    TRIAL :  cpu time      1.9348: real time      1.9402
    CORREC:  cpu time     13.3330: real time     13.3688
    CHARGE:  cpu time      0.1574: real time      0.1578
    --------------------------------------------
      LOOP:  cpu time     17.8041: real time     17.8523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1009971E-03  (-0.2547098E-05)
 number of electron     770.9999954 magnetization       0.7786412
 augmentation part      163.9425235 magnetization       0.5331800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.49537785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49137056
  PAW double counting   =     84596.90756729   -92032.90671015
  entropy T*S    EENTRO =        -0.01335497
  eigenvalues    EBANDS =    -21687.20610579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50755824 eV

  energy without entropy =    -1001.49420328  energy(sigma->0) =    -1001.50088076


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4808
    SETDIJ:  cpu time      1.9012: real time      1.9061
    TRIAL :  cpu time      1.9864: real time      1.9920
    CORREC:  cpu time      3.3099: real time      3.3187
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.8259: real time      7.8474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4574444E-04  (-0.8027791E-04)
 number of electron     770.9999954 magnetization       0.7790850
 augmentation part      163.9429266 magnetization       0.5330910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.32430366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.47433043
  PAW double counting   =     84597.42295649   -92033.42676721
  entropy T*S    EENTRO =        -0.01333577
  eigenvalues    EBANDS =    -21687.35550371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50760399 eV

  energy without entropy =    -1001.49426822  energy(sigma->0) =    -1001.50093610


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4936: real time      0.4950
    SETDIJ:  cpu time      1.9102: real time      1.9152
    TRIAL :  cpu time      1.8929: real time      1.8982
    CORREC:  cpu time      3.2907: real time      3.2996
    CHARGE:  cpu time      0.1774: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      7.7659: real time      7.7871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8103976E-04  (-0.3348160E-04)
 number of electron     770.9999954 magnetization       0.7795372
 augmentation part      163.9428658 magnetization       0.5330339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.26950155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.47440336
  PAW double counting   =     84597.42048714   -92033.45713495
  entropy T*S    EENTRO =        -0.01331619
  eigenvalues    EBANDS =    -21687.37764189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50768503 eV

  energy without entropy =    -1001.49436884  energy(sigma->0) =    -1001.50102693


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5036: real time      0.5051
    SETDIJ:  cpu time      1.8974: real time      1.9021
    TRIAL :  cpu time      1.9591: real time      1.9647
    CORREC:  cpu time      2.8623: real time      2.8699
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.3804: real time      7.4006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3417658E-04  ( 0.2036101E-02)
 number of electron     770.9999954 magnetization       0.7793411
 augmentation part      163.9430263 magnetization       0.5329449

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.10839906
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46847515
  PAW double counting   =     84597.43618348   -92033.46590256
  entropy T*S    EENTRO =        -0.01332469
  eigenvalues    EBANDS =    -21687.53979865
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50771921 eV

  energy without entropy =    -1001.49439452  energy(sigma->0) =    -1001.50105686


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.5291: real time      0.5306
    SETDIJ:  cpu time      1.8871: real time      1.8920
    TRIAL :  cpu time      1.9622: real time      1.9678
    CORREC:  cpu time      3.2942: real time      3.3031
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.8220: real time      7.8436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2977482E-04  (-0.5278482E-04)
 number of electron     770.9999954 magnetization       0.7785819
 augmentation part      163.9433065 magnetization       0.5330213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.07457848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.46488098
  PAW double counting   =     84597.59128833   -92033.63817565
  entropy T*S    EENTRO =        -0.01335753
  eigenvalues    EBANDS =    -21687.55287810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50774898 eV

  energy without entropy =    -1001.49439145  energy(sigma->0) =    -1001.50107021


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.5007: real time      0.5021
    SETDIJ:  cpu time      1.8950: real time      1.9000
    TRIAL :  cpu time      1.9421: real time      1.9477
    CORREC:  cpu time      3.2935: real time      3.3023
    CHARGE:  cpu time      0.1575: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.7899: real time      7.8117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1863997E-04  (-0.5243990E-04)
 number of electron     770.9999954 magnetization       0.7793335
 augmentation part      163.9431873 magnetization       0.5332106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64586.05596262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45674941
  PAW double counting   =     84597.98353151   -92034.05910027
  entropy T*S    EENTRO =        -0.01332502
  eigenvalues    EBANDS =    -21687.53466674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50776762 eV

  energy without entropy =    -1001.49444260  energy(sigma->0) =    -1001.50110511


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.5151: real time      0.5171
    SETDIJ:  cpu time      1.9028: real time      1.9076
    TRIAL :  cpu time      1.8425: real time      1.8478
    CORREC:  cpu time      3.3177: real time      3.3277
    CHARGE:  cpu time      0.1560: real time      0.1564
    --------------------------------------------
      LOOP:  cpu time      7.7354: real time      7.7579

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5224717E-04  (-0.2903401E-04)
 number of electron     770.9999954 magnetization       0.7792994
 augmentation part      163.9441631 magnetization       0.5330955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.92939819
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45407006
  PAW double counting   =     84597.86577593   -92033.92528810
  entropy T*S    EENTRO =        -0.01332649
  eigenvalues    EBANDS =    -21687.67469318
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50781987 eV

  energy without entropy =    -1001.49449338  energy(sigma->0) =    -1001.50115662


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5104: real time      0.5117
    SETDIJ:  cpu time      1.9075: real time      1.9125
    TRIAL :  cpu time      1.9656: real time      1.9713
    CORREC:  cpu time      3.2905: real time      3.2996
    CHARGE:  cpu time      0.1599: real time      0.1603
    --------------------------------------------
      LOOP:  cpu time      7.8351: real time      7.8568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2693477E-04  (-0.6467761E-04)
 number of electron     770.9999954 magnetization       0.7808398
 augmentation part      163.9442767 magnetization       0.5334407

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.92876649
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45334211
  PAW double counting   =     84598.06726558   -92034.20029697
  entropy T*S    EENTRO =        -0.01325968
  eigenvalues    EBANDS =    -21687.60110316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50784680 eV

  energy without entropy =    -1001.49458712  energy(sigma->0) =    -1001.50121696


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




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


    POTLOK:  cpu time      0.4755: real time      0.4766
    SETDIJ:  cpu time      1.9137: real time      1.9187
    TRIAL :  cpu time      1.8363: real time      1.8415
    CORREC:  cpu time      3.2831: real time      3.2919
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.6605: real time      7.6815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5011636E-05  (-0.9219280E-04)
 number of electron     770.9999954 magnetization       0.7794478
 augmentation part      163.9450478 magnetization       0.5330790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.26048115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42465982
  PAW double counting   =     84598.19970349   -92034.28053887
  entropy T*S    EENTRO =        -0.01332006
  eigenvalues    EBANDS =    -21688.29296402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50784179 eV

  energy without entropy =    -1001.49452173  energy(sigma->0) =    -1001.50118176


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




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


    POTLOK:  cpu time      0.4796: real time      0.4810
    SETDIJ:  cpu time      1.9004: real time      1.9054
    TRIAL :  cpu time      1.8820: real time      1.8874
    CORREC:  cpu time      3.2946: real time      3.3034
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.7070: real time      7.7284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9106754E-04  (-0.2917797E-04)
 number of electron     770.9999954 magnetization       0.7787509
 augmentation part      163.9453979 magnetization       0.5329922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.50977755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42984929
  PAW double counting   =     84598.52298449   -92034.67554870
  entropy T*S    EENTRO =        -0.01335022
  eigenvalues    EBANDS =    -21687.97715895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50793286 eV

  energy without entropy =    -1001.49458263  energy(sigma->0) =    -1001.50125775


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




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


    POTLOK:  cpu time      0.4768: real time      0.4782
    SETDIJ:  cpu time      1.9086: real time      1.9133
    TRIAL :  cpu time      1.8416: real time      1.8468
    CORREC:  cpu time      3.2964: real time      3.3055
    CHARGE:  cpu time      0.1805: real time      0.1810
    --------------------------------------------
      LOOP:  cpu time      7.7051: real time      7.7260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2913724E-04  (-0.1325229E-04)
 number of electron     770.9999954 magnetization       0.7795057
 augmentation part      163.9450941 magnetization       0.5333740

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.62940551
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.43140268
  PAW double counting   =     84598.70449344   -92034.88823629
  entropy T*S    EENTRO =        -0.01331755
  eigenvalues    EBANDS =    -21687.82790472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50796200 eV

  energy without entropy =    -1001.49464444  energy(sigma->0) =    -1001.50130322


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4763: real time      0.4775
    SETDIJ:  cpu time      2.1304: real time      2.1359
    TRIAL :  cpu time      1.9421: real time      1.9475
    CORREC:  cpu time      3.3389: real time      3.3481
    CHARGE:  cpu time      0.1774: real time      0.1778
    --------------------------------------------
      LOOP:  cpu time      8.0660: real time      8.0881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1283360E-04  (-0.5320064E-05)
 number of electron     770.9999954 magnetization       0.7796159
 augmentation part      163.9453243 magnetization       0.5335051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.50852312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42766889
  PAW double counting   =     84598.58826048   -92034.73973207
  entropy T*S    EENTRO =        -0.01331278
  eigenvalues    EBANDS =    -21687.97737009
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50797483 eV

  energy without entropy =    -1001.49466205  energy(sigma->0) =    -1001.50131844


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4769: real time      0.4781
    SETDIJ:  cpu time      1.9071: real time      1.9121
    TRIAL :  cpu time      1.8368: real time      1.8420
    CORREC:  cpu time      3.2715: real time      3.2802
    CHARGE:  cpu time      0.1479: real time      0.1485
    --------------------------------------------
      LOOP:  cpu time      7.6409: real time      7.6641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3751731E-05  (-0.7375863E-05)
 number of electron     770.9999954 magnetization       0.7792838
 augmentation part      163.9461825 magnetization       0.5335098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.50430399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42731249
  PAW double counting   =     84598.60473787   -92034.76508223
  entropy T*S    EENTRO =        -0.01332717
  eigenvalues    EBANDS =    -21687.97236857
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50797858 eV

  energy without entropy =    -1001.49465141  energy(sigma->0) =    -1001.50131500


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4753: real time      0.4764
    SETDIJ:  cpu time      1.9268: real time      1.9318
    TRIAL :  cpu time      1.9605: real time      1.9659
    CORREC:  cpu time      3.2985: real time      3.3074
    CHARGE:  cpu time      0.1485: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.8104: real time      7.8319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5302325E-05  (-0.2829831E-04)
 number of electron     770.9999954 magnetization       0.7806375
 augmentation part      163.9475813 magnetization       0.5340783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.57433305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42876598
  PAW double counting   =     84598.73272415   -92034.93700069
  entropy T*S    EENTRO =        -0.01326847
  eigenvalues    EBANDS =    -21687.85985173
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50798388 eV

  energy without entropy =    -1001.49471541  energy(sigma->0) =    -1001.50134965


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4771: real time      0.4786
    SETDIJ:  cpu time      1.9081: real time      1.9131
    TRIAL :  cpu time      1.8506: real time      1.8558
    CORREC:  cpu time      3.3332: real time      3.3456
    CHARGE:  cpu time      0.1554: real time      0.1558
    --------------------------------------------
      LOOP:  cpu time      7.7256: real time      7.7502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4809583E-05  (-0.2532894E-04)
 number of electron     770.9999954 magnetization       0.7795162
 augmentation part      163.9479117 magnetization       0.5336486

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.32923705
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42226174
  PAW double counting   =     84598.58791430   -92034.79994027
  entropy T*S    EENTRO =        -0.01331710
  eigenvalues    EBANDS =    -21688.09075757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50798869 eV

  energy without entropy =    -1001.49467159  energy(sigma->0) =    -1001.50133014


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      1.9013: real time      1.9058
    TRIAL :  cpu time      1.8855: real time      1.8902
    CORREC:  cpu time      3.3402: real time      3.3483
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.7499: real time      7.7688

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2402172E-04  (-0.2260761E-05)
 number of electron     770.9999954 magnetization       0.7794526
 augmentation part      163.9478341 magnetization       0.5335708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.47008620
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42462812
  PAW double counting   =     84598.78292486   -92035.02340574
  entropy T*S    EENTRO =        -0.01331986
  eigenvalues    EBANDS =    -21687.92379528
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50801271 eV

  energy without entropy =    -1001.49469286  energy(sigma->0) =    -1001.50135279


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4750: real time      0.4761
    SETDIJ:  cpu time      1.9030: real time      1.9075
    TRIAL :  cpu time      1.8185: real time      1.8231
    CORREC:  cpu time      3.2682: real time      3.2762
    CHARGE:  cpu time      0.1701: real time      0.1705
    --------------------------------------------
      LOOP:  cpu time      7.6355: real time      7.6545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2236673E-05  (-0.9345646E-06)
 number of electron     770.9999954 magnetization       0.7794349
 augmentation part      163.9477870 magnetization       0.5335181

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.45467358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42363621
  PAW double counting   =     84598.78731065   -92035.02060041
  entropy T*S    EENTRO =        -0.01332062
  eigenvalues    EBANDS =    -21687.94540658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50801495 eV

  energy without entropy =    -1001.49469433  energy(sigma->0) =    -1001.50135464


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4801: real time      0.4812
    SETDIJ:  cpu time      1.9128: real time      1.9173
    TRIAL :  cpu time      1.8445: real time      1.8491
    CORREC:  cpu time      3.2834: real time      3.2914
    CHARGE:  cpu time      0.1492: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.6709: real time      7.6900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8829957E-06  (-0.2465472E-06)
 number of electron     770.9999954 magnetization       0.7794101
 augmentation part      163.9477956 magnetization       0.5334910

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.44000358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42280721
  PAW double counting   =     84598.79150719   -92035.02071762
  entropy T*S    EENTRO =        -0.01332170
  eigenvalues    EBANDS =    -21687.96332703
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50801583 eV

  energy without entropy =    -1001.49469414  energy(sigma->0) =    -1001.50135499


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4814: real time      0.4825
    SETDIJ:  cpu time      1.9279: real time      1.9324
    TRIAL :  cpu time      1.8617: real time      1.8663
    CORREC:  cpu time      3.2951: real time      3.3032
    CHARGE:  cpu time      0.1668: real time      0.1672
    --------------------------------------------
      LOOP:  cpu time      7.7337: real time      7.7530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1358130E-06  (-0.9255093E-07)
 number of electron     770.9999954 magnetization       0.7794150
 augmentation part      163.9478101 magnetization       0.5334873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.43850772
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42257787
  PAW double counting   =     84598.80137714   -92035.03157503
  entropy T*S    EENTRO =        -0.01332149
  eigenvalues    EBANDS =    -21687.96360515
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50801597 eV

  energy without entropy =    -1001.49469448  energy(sigma->0) =    -1001.50135523


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.5553: real time      0.5566
    SETDIJ:  cpu time      1.9125: real time      1.9170
    TRIAL :  cpu time      1.8649: real time      1.8695
    CORREC:  cpu time      3.3312: real time      3.3393
    EDDIAG:  cpu time      0.4910: real time      0.4922
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      8.3028: real time      8.3233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5615584E-07  (-0.7790227E-07)
 number of electron     770.9999954 magnetization       0.7794282
 augmentation part      163.9478177 magnetization       0.5334879

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1007.08816314
  Ewald energy   TEWEN  =     -5082.64996611
  -Hartree energ DENC   =    -64585.43716882
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.42247989
  PAW double counting   =     84598.80671702   -92035.03842186
  entropy T*S    EENTRO =        -0.01332091
  eigenvalues    EBANDS =    -21687.96333939
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.50801603 eV

  energy without entropy =    -1001.49469511  energy(sigma->0) =    -1001.50135557


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


  average scaling for gradient   0.4083


 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 -90.6253       2 -54.5482       3 -51.8854       4 -54.2420       5 -55.0155
       6 -50.6883       7 -50.6931       8 -52.1858       9 -50.4678      10-103.7838
      11-105.2319      12-103.9756      13-104.8515      14-105.4512      15-104.0375
      16-105.1993      17-106.3233      18-105.7546      19-105.4761      20-105.4739
      21-105.3863      22-104.2846      23-105.5716      24 -85.2463      25 -85.4970
      26 -86.4145      27 -85.2597      28 -85.3511      29 -85.1153      30 -85.1926
      31 -83.7946      32 -86.2402      33 -85.6956      34 -84.3801      35 -85.4082
      36 -85.5948      37 -86.3668      38-126.0968      39-122.8800      40-125.5034
      41-126.4371      42-125.9520      43-125.5947      44-125.4586      45-125.1172
      46-122.6056      47-123.5324      48-127.3160      49-125.3271      50-125.2648
      51-125.6746      52-125.3089      53-124.8148      54-124.2560      55-123.2180
      56-123.4127      57-122.5484      58-125.3152      59-126.3996      60-127.3755
      61-125.4437      62-125.3281      63-125.5100      64-124.2646      65-125.3402
      66-124.9745      67-125.1571      68-125.4863      69-122.6079      70-125.7698
      71-127.1853      72-122.6299      73-126.3547      74-123.6975      75-123.0320
      76-124.9207      77-127.0209      78-127.2094      79-126.7213      80-122.9242
      81-127.1195      82-124.2341      83-122.6468      84-126.1332      85-123.7173
      86-125.4018      87-126.3274      88-125.3749      89-125.6080      90-124.0170
      91-125.4849      92-123.7427      93-123.0703      94-126.5974      95-125.0753
      96-125.4546      97-125.4632      98-124.0190      99-124.9400     100-126.2091
     101-125.0089     102-126.2381     103-126.7971     104-127.1482     105-122.5929
     106-124.0154     107-125.7041     108-124.6225     109-123.3444
 
 
 
 E-fermi :  -1.0771     XC(G=0):  -6.7297     alpha+bet : -6.1872

 Fermi energy:        -1.0770933149

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9721      1.00000
      2    -140.4974      1.00000
      3    -140.1778      1.00000
      4    -138.1216      1.00000
      5    -137.8090      1.00000
      6    -136.6243      1.00000
      7    -136.6202      1.00000
      8    -136.4010      1.00000
      9    -118.5869      1.00000
     10    -107.1470      1.00000
     11    -106.5775      1.00000
     12    -106.3953      1.00000
     13    -106.3002      1.00000
     14    -106.2975      1.00000
     15    -106.2753      1.00000
     16    -106.2099      1.00000
     17    -106.0530      1.00000
     18    -106.0220      1.00000
     19    -105.6739      1.00000
     20    -105.1062      1.00000
     21    -104.8595      1.00000
     22    -104.7997      1.00000
     23    -104.6072      1.00000
     24     -95.2094      1.00000
     25     -95.1948      1.00000
     26     -95.1704      1.00000
     27     -94.7377      1.00000
     28     -94.7080      1.00000
     29     -94.7023      1.00000
     30     -94.4758      1.00000
     31     -94.3873      1.00000
     32     -94.2917      1.00000
     33     -92.4132      1.00000
     34     -92.3043      1.00000
     35     -92.2879      1.00000
     36     -92.1080      1.00000
     37     -91.9873      1.00000
     38     -91.9734      1.00000
     39     -90.8606      1.00000
     40     -90.8470      1.00000
     41     -90.8367      1.00000
     42     -90.8367      1.00000
     43     -90.8270      1.00000
     44     -90.8023      1.00000
     45     -90.6263      1.00000
     46     -90.6166      1.00000
     47     -90.6042      1.00000
     48     -75.1569      1.00000
     49     -74.4107      1.00000
     50     -73.7412      1.00000
     51     -66.9063      1.00000
     52     -66.8726      1.00000
     53     -66.8483      1.00000
     54     -66.3330      1.00000
     55     -66.3186      1.00000
     56     -66.2678      1.00000
     57     -66.1538      1.00000
     58     -66.1368      1.00000
     59     -66.0777      1.00000
     60     -66.0776      1.00000
     61     -66.0617      1.00000
     62     -66.0400      1.00000
     63     -66.0258      1.00000
     64     -66.0257      1.00000
     65     -66.0184      1.00000
     66     -65.9822      1.00000
     67     -65.9763      1.00000
     68     -65.9705      1.00000
     69     -65.9682      1.00000
     70     -65.9578      1.00000
     71     -65.8780      1.00000
     72     -65.8194      1.00000
     73     -65.8015      1.00000
     74     -65.7972      1.00000
     75     -65.7490      1.00000
     76     -65.7221      1.00000
     77     -65.7046      1.00000
     78     -65.4269      1.00000
     79     -65.4051      1.00000
     80     -65.3751      1.00000
     81     -64.8830      1.00000
     82     -64.8481      1.00000
     83     -64.7732      1.00000
     84     -64.6288      1.00000
     85     -64.5898      1.00000
     86     -64.5745      1.00000
     87     -64.5445      1.00000
     88     -64.5339      1.00000
     89     -64.4742      1.00000
     90     -64.3745      1.00000
     91     -64.3375      1.00000
     92     -64.2945      1.00000
     93     -25.9899      1.00000
     94     -25.9019      1.00000
     95     -25.6868      1.00000
     96     -25.1608      1.00000
     97     -25.0129      1.00000
     98     -24.9147      1.00000
     99     -24.9112      1.00000
    100     -24.7081      1.00000
    101     -24.6460      1.00000
    102     -24.5571      1.00000
    103     -24.4848      1.00000
    104     -24.2717      1.00000
    105     -24.0959      1.00000
    106     -23.8265      1.00000
    107     -23.6697      1.00000
    108     -23.4527      1.00000
    109     -23.2882      1.00000
    110     -23.2438      1.00000
    111     -23.1896      1.00000
    112     -23.1472      1.00000
    113     -23.0795      1.00000
    114     -23.0677      1.00000
    115     -22.9916      1.00000
    116     -22.9511      1.00000
    117     -22.9059      1.00000
    118     -22.8118      1.00000
    119     -22.6667      1.00000
    120     -22.6397      1.00000
    121     -22.5732      1.00000
    122     -22.4844      1.00000
    123     -22.4392      1.00000
    124     -22.3772      1.00000
    125     -22.2380      1.00000
    126     -22.2088      1.00000
    127     -22.1696      1.00000
    128     -22.1077      1.00000
    129     -22.0856      1.00000
    130     -22.0669      1.00000
    131     -22.0390      1.00000
    132     -21.9794      1.00000
    133     -21.9208      1.00000
    134     -21.9133      1.00000
    135     -21.9071      1.00000
    136     -21.8832      1.00000
    137     -21.8771      1.00000
    138     -21.7442      1.00000
    139     -21.7140      1.00000
    140     -21.6926      1.00000
    141     -21.4087      1.00000
    142     -21.2391      1.00000
    143     -21.0587      1.00000
    144     -20.9424      1.00000
    145     -20.8460      1.00000
    146     -20.7692      1.00000
    147     -20.7103      1.00000
    148     -20.6641      1.00000
    149     -20.4604      1.00000
    150     -20.2663      1.00000
    151     -20.0616      1.00000
    152     -20.0052      1.00000
    153     -19.9380      1.00000
    154     -19.8780      1.00000
    155     -19.6436      1.00000
    156     -19.4043      1.00000
    157     -19.2053      1.00000
    158     -19.0657      1.00000
    159     -19.0590      1.00000
    160     -18.9488      1.00000
    161     -18.8907      1.00000
    162     -18.8144      1.00000
    163     -18.6970      1.00000
    164     -18.5397      1.00000
    165     -14.4293      1.00000
    166     -14.3684      1.00000
    167     -13.7616      1.00000
    168     -13.3621      1.00000
    169     -12.8494      1.00000
    170     -12.6868      1.00000
    171     -12.5147      1.00000
    172     -12.4337      1.00000
    173     -12.1639      1.00000
    174     -12.0297      1.00000
    175     -11.7016      1.00000
    176     -11.4875      1.00000
    177     -11.2486      1.00000
    178     -11.0835      1.00000
    179     -10.9912      1.00000
    180     -10.8582      1.00000
    181     -10.8239      1.00000
    182     -10.5362      1.00000
    183     -10.4896      1.00000
    184     -10.4536      1.00000
    185     -10.1879      1.00000
    186     -10.1350      1.00000
    187     -10.1160      1.00000
    188     -10.0322      1.00000
    189      -9.9775      1.00000
    190      -9.8722      1.00000
    191      -9.8180      1.00000
    192      -9.7226      1.00000
    193      -9.6512      1.00000
    194      -9.4933      1.00000
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    386      -1.1202      0.88971
    387       0.9980      0.00000
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    390       4.0422      0.00000
    391       4.2296      0.00000
    392       4.5321      0.00000
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    411       6.0041      0.00000
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    520       9.8134      0.00000
 Fermi energy:        -1.0770933149

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9721      1.00000
      2    -140.4974      1.00000
      3    -140.1772      1.00000
      4    -138.1216      1.00000
      5    -137.8090      1.00000
      6    -136.6243      1.00000
      7    -136.6202      1.00000
      8    -136.4004      1.00000
      9    -117.4778      1.00000
     10    -107.1468      1.00000
     11    -106.5775      1.00000
     12    -106.3953      1.00000
     13    -106.3002      1.00000
     14    -106.2975      1.00000
     15    -106.2753      1.00000
     16    -106.2099      1.00000
     17    -106.0530      1.00000
     18    -106.0220      1.00000
     19    -105.6739      1.00000
     20    -105.1062      1.00000
     21    -104.8595      1.00000
     22    -104.7996      1.00000
     23    -104.6071      1.00000
     24     -95.2094      1.00000
     25     -95.1948      1.00000
     26     -95.1704      1.00000
     27     -94.7377      1.00000
     28     -94.7080      1.00000
     29     -94.7023      1.00000
     30     -94.4753      1.00000
     31     -94.3871      1.00000
     32     -94.2904      1.00000
     33     -92.4132      1.00000
     34     -92.3043      1.00000
     35     -92.2879      1.00000
     36     -92.1080      1.00000
     37     -91.9873      1.00000
     38     -91.9734      1.00000
     39     -90.8606      1.00000
     40     -90.8470      1.00000
     41     -90.8367      1.00000
     42     -90.8367      1.00000
     43     -90.8270      1.00000
     44     -90.8023      1.00000
     45     -90.6256      1.00000
     46     -90.6156      1.00000
     47     -90.6032      1.00000
     48     -73.4144      1.00000
     49     -73.3695      1.00000
     50     -73.3341      1.00000
     51     -66.9055      1.00000
     52     -66.8725      1.00000
     53     -66.8482      1.00000
     54     -66.3329      1.00000
     55     -66.3186      1.00000
     56     -66.2678      1.00000
     57     -66.1538      1.00000
     58     -66.1368      1.00000
     59     -66.0777      1.00000
     60     -66.0776      1.00000
     61     -66.0617      1.00000
     62     -66.0400      1.00000
     63     -66.0258      1.00000
     64     -66.0257      1.00000
     65     -66.0184      1.00000
     66     -65.9822      1.00000
     67     -65.9763      1.00000
     68     -65.9704      1.00000
     69     -65.9682      1.00000
     70     -65.9578      1.00000
     71     -65.8781      1.00000
     72     -65.8194      1.00000
     73     -65.8014      1.00000
     74     -65.7972      1.00000
     75     -65.7490      1.00000
     76     -65.7220      1.00000
     77     -65.7046      1.00000
     78     -65.4269      1.00000
     79     -65.4051      1.00000
     80     -65.3751      1.00000
     81     -64.8829      1.00000
     82     -64.8481      1.00000
     83     -64.7732      1.00000
     84     -64.6288      1.00000
     85     -64.5898      1.00000
     86     -64.5744      1.00000
     87     -64.5445      1.00000
     88     -64.5337      1.00000
     89     -64.4742      1.00000
     90     -64.3743      1.00000
     91     -64.3372      1.00000
     92     -64.2943      1.00000
     93     -25.9898      1.00000
     94     -25.8939      1.00000
     95     -25.6773      1.00000
     96     -25.1392      1.00000
     97     -25.0117      1.00000
     98     -24.9143      1.00000
     99     -24.9103      1.00000
    100     -24.7078      1.00000
    101     -24.6450      1.00000
    102     -24.4937      1.00000
    103     -24.4824      1.00000
    104     -24.2693      1.00000
    105     -24.0880      1.00000
    106     -23.8187      1.00000
    107     -23.6691      1.00000
    108     -23.4442      1.00000
    109     -23.2798      1.00000
    110     -23.2453      1.00000
    111     -23.1889      1.00000
    112     -23.1465      1.00000
    113     -23.0729      1.00000
    114     -23.0493      1.00000
    115     -22.9895      1.00000
    116     -22.9500      1.00000
    117     -22.9051      1.00000
    118     -22.8116      1.00000
    119     -22.6392      1.00000
    120     -22.6206      1.00000
    121     -22.5724      1.00000
    122     -22.4535      1.00000
    123     -22.4075      1.00000
    124     -22.3732      1.00000
    125     -22.2303      1.00000
    126     -22.2066      1.00000
    127     -22.1681      1.00000
    128     -22.1074      1.00000
    129     -22.0853      1.00000
    130     -22.0667      1.00000
    131     -22.0362      1.00000
    132     -21.9792      1.00000
    133     -21.9208      1.00000
    134     -21.9132      1.00000
    135     -21.9023      1.00000
    136     -21.8825      1.00000
    137     -21.8690      1.00000
    138     -21.7440      1.00000
    139     -21.6939      1.00000
    140     -21.5559      1.00000
    141     -21.4058      1.00000
    142     -21.2391      1.00000
    143     -21.0592      1.00000
    144     -20.9425      1.00000
    145     -20.8468      1.00000
    146     -20.7712      1.00000
    147     -20.7106      1.00000
    148     -20.6684      1.00000
    149     -20.4610      1.00000
    150     -20.2681      1.00000
    151     -20.0617      1.00000
    152     -20.0360      1.00000
    153     -19.9380      1.00000
    154     -19.8781      1.00000
    155     -19.6436      1.00000
    156     -19.4045      1.00000
    157     -19.2057      1.00000
    158     -19.0697      1.00000
    159     -19.0620      1.00000
    160     -18.9698      1.00000
    161     -18.8994      1.00000
    162     -18.8250      1.00000
    163     -18.7311      1.00000
    164     -18.6098      1.00000
    165     -14.4285      1.00000
    166     -14.3660      1.00000
    167     -13.7555      1.00000
    168     -13.3581      1.00000
    169     -12.8492      1.00000
    170     -12.6807      1.00000
    171     -12.5105      1.00000
    172     -12.4329      1.00000
    173     -12.1625      1.00000
    174     -12.0293      1.00000
    175     -11.6860      1.00000
    176     -11.4750      1.00000
    177     -11.2448      1.00000
    178     -11.0763      1.00000
    179     -10.9863      1.00000
    180     -10.8553      1.00000
    181     -10.8228      1.00000
    182     -10.5353      1.00000
    183     -10.4892      1.00000
    184     -10.4492      1.00000
    185     -10.1728      1.00000
    186     -10.1307      1.00000
    187     -10.1120      1.00000
    188     -10.0305      1.00000
    189      -9.9754      1.00000
    190      -9.8670      1.00000
    191      -9.7929      1.00000
    192      -9.6996      1.00000
    193      -9.6112      1.00000
    194      -9.4870      1.00000
    195      -9.4671      1.00000
    196      -9.3280      1.00000
    197      -9.2679      1.00000
    198      -9.2104      1.00000
    199      -9.1272      1.00000
    200      -9.0793      1.00000
    201      -8.9877      1.00000
    202      -8.9577      1.00000
    203      -8.9399      1.00000
    204      -8.8959      1.00000
    205      -8.8272      1.00000
    206      -8.7265      1.00000
    207      -8.6974      1.00000
    208      -8.6260      1.00000
    209      -8.5445      1.00000
    210      -8.5177      1.00000
    211      -8.4693      1.00000
    212      -8.4118      1.00000
    213      -8.3588      1.00000
    214      -8.2687      1.00000
    215      -8.1534      1.00000
    216      -8.0405      1.00000
    217      -8.0156      1.00000
    218      -7.9058      1.00000
    219      -7.8959      1.00000
    220      -7.8492      1.00000
    221      -7.8017      1.00000
    222      -7.7609      1.00000
    223      -7.6731      1.00000
    224      -7.6039      1.00000
    225      -7.5991      1.00000
    226      -7.5814      1.00000
    227      -7.4975      1.00000
    228      -7.4789      1.00000
    229      -7.3729      1.00000
    230      -7.3630      1.00000
    231      -7.2971      1.00000
    232      -7.2449      1.00000
    233      -7.1321      1.00000
    234      -7.0969      1.00000
    235      -6.9893      1.00000
    236      -6.9787      1.00000
    237      -6.9188      1.00000
    238      -6.9100      1.00000
    239      -6.7607      1.00000
    240      -6.7336      1.00000
    241      -6.7199      1.00000
    242      -6.6540      1.00000
    243      -6.5852      1.00000
    244      -6.5684      1.00000
    245      -6.5052      1.00000
    246      -6.4685      1.00000
    247      -6.4176      1.00000
    248      -6.3850      1.00000
    249      -6.3401      1.00000
    250      -6.2975      1.00000
    251      -6.2356      1.00000
    252      -6.2247      1.00000
    253      -6.2126      1.00000
    254      -6.1485      1.00000
    255      -6.1253      1.00000
    256      -6.0950      1.00000
    257      -6.0764      1.00000
    258      -6.0380      1.00000
    259      -5.9852      1.00000
    260      -5.9701      1.00000
    261      -5.9309      1.00000
    262      -5.9141      1.00000
    263      -5.8629      1.00000
    264      -5.8501      1.00000
    265      -5.8369      1.00000
    266      -5.8047      1.00000
    267      -5.7566      1.00000
    268      -5.7287      1.00000
    269      -5.6968      1.00000
    270      -5.6495      1.00000
    271      -5.6323      1.00000
    272      -5.6144      1.00000
    273      -5.5771      1.00000
    274      -5.5579      1.00000
    275      -5.5288      1.00000
    276      -5.5272      1.00000
    277      -5.5012      1.00000
    278      -5.4744      1.00000
    279      -5.4527      1.00000
    280      -5.4450      1.00000
    281      -5.4305      1.00000
    282      -5.3933      1.00000
    283      -5.3918      1.00000
    284      -5.3572      1.00000
    285      -5.3533      1.00000
    286      -5.3329      1.00000
    287      -5.2698      1.00000
    288      -5.2381      1.00000
    289      -5.2282      1.00000
    290      -5.2008      1.00000
    291      -5.1582      1.00000
    292      -5.1252      1.00000
    293      -5.0989      1.00000
    294      -5.0799      1.00000
    295      -5.0412      1.00000
    296      -5.0041      1.00000
    297      -4.9688      1.00000
    298      -4.9216      1.00000
    299      -4.8499      1.00000
    300      -4.8396      1.00000
    301      -4.8226      1.00000
    302      -4.7954      1.00000
    303      -4.7584      1.00000
    304      -4.7396      1.00000
    305      -4.7214      1.00000
    306      -4.7037      1.00000
    307      -4.6274      1.00000
    308      -4.6149      1.00000
    309      -4.5749      1.00000
    310      -4.5085      1.00000
    311      -4.4454      1.00000
    312      -4.4164      1.00000
    313      -4.3918      1.00000
    314      -4.3800      1.00000
    315      -4.3392      1.00000
    316      -4.2833      1.00000
    317      -4.2694      1.00000
    318      -4.2110      1.00000
    319      -4.1890      1.00000
    320      -4.1632      1.00000
    321      -4.1386      1.00000
    322      -4.1322      1.00000
    323      -4.0792      1.00000
    324      -4.0628      1.00000
    325      -4.0499      1.00000
    326      -4.0317      1.00000
    327      -3.9687      1.00000
    328      -3.9433      1.00000
    329      -3.9085      1.00000
    330      -3.8776      1.00000
    331      -3.8524      1.00000
    332      -3.8395      1.00000
    333      -3.8324      1.00000
    334      -3.7897      1.00000
    335      -3.7577      1.00000
    336      -3.7468      1.00000
    337      -3.7043      1.00000
    338      -3.6835      1.00000
    339      -3.6638      1.00000
    340      -3.6521      1.00000
    341      -3.6322      1.00000
    342      -3.5939      1.00000
    343      -3.5836      1.00000
    344      -3.5590      1.00000
    345      -3.5376      1.00000
    346      -3.5090      1.00000
    347      -3.4543      1.00000
    348      -3.4005      1.00000
    349      -3.3013      1.00000
    350      -3.2969      1.00000
    351      -3.2547      1.00000
    352      -3.2322      1.00000
    353      -3.1933      1.00000
    354      -3.1476      1.00000
    355      -3.1231      1.00000
    356      -3.1173      1.00000
    357      -3.0455      1.00000
    358      -2.9979      1.00000
    359      -2.9920      1.00000
    360      -2.9604      1.00000
    361      -2.9384      1.00000
    362      -2.8781      1.00000
    363      -2.8387      1.00000
    364      -2.8208      1.00000
    365      -2.7984      1.00000
    366      -2.7551      1.00000
    367      -2.6849      1.00000
    368      -2.6166      1.00000
    369      -2.5996      1.00000
    370      -2.5383      1.00000
    371      -2.5150      1.00000
    372      -2.4530      1.00000
    373      -2.4245      1.00000
    374      -2.3665      1.00000
    375      -2.2832      1.00000
    376      -2.2199      1.00000
    377      -1.9543      1.00000
    378      -1.8599      1.00000
    379      -1.7333      1.00000
    380      -1.6661      1.00000
    381      -1.6178      1.00000
    382      -1.5466      1.00000
    383      -1.5206      1.00000
    384      -1.4328      1.00000
    385      -1.2696      1.00000
    386      -1.0335      0.11029
    387       1.0114      0.00000
    388       3.1622      0.00000
    389       3.2553      0.00000
    390       4.0865      0.00000
    391       4.2422      0.00000
    392       4.5402      0.00000
    393       4.6044      0.00000
    394       4.7837      0.00000
    395       4.9073      0.00000
    396       5.0231      0.00000
    397       5.1631      0.00000
    398       5.1985      0.00000
    399       5.2676      0.00000
    400       5.4057      0.00000
    401       5.4468      0.00000
    402       5.5462      0.00000
    403       5.6762      0.00000
    404       5.7303      0.00000
    405       5.7397      0.00000
    406       5.7948      0.00000
    407       5.8233      0.00000
    408       5.8797      0.00000
    409       5.9220      0.00000
    410       5.9643      0.00000
    411       6.0095      0.00000
    412       6.0832      0.00000
    413       6.1331      0.00000
    414       6.1653      0.00000
    415       6.1839      0.00000
    416       6.2237      0.00000
    417       6.2380      0.00000
    418       6.2861      0.00000
    419       6.3932      0.00000
    420       6.4176      0.00000
    421       6.4723      0.00000
    422       6.5089      0.00000
    423       6.5303      0.00000
    424       6.6415      0.00000
    425       6.6545      0.00000
    426       6.6949      0.00000
    427       6.7418      0.00000
    428       6.7677      0.00000
    429       6.8580      0.00000
    430       6.8904      0.00000
    431       6.9756      0.00000
    432       7.0157      0.00000
    433       7.0227      0.00000
    434       7.0722      0.00000
    435       7.0858      0.00000
    436       7.1067      0.00000
    437       7.1362      0.00000
    438       7.1665      0.00000
    439       7.1840      0.00000
    440       7.2351      0.00000
    441       7.3012      0.00000
    442       7.3430      0.00000
    443       7.3646      0.00000
    444       7.3993      0.00000
    445       7.4098      0.00000
    446       7.4145      0.00000
    447       7.4564      0.00000
    448       7.5147      0.00000
    449       7.5449      0.00000
    450       7.5663      0.00000
    451       7.5812      0.00000
    452       7.6278      0.00000
    453       7.6428      0.00000
    454       7.6871      0.00000
    455       7.7216      0.00000
    456       7.7350      0.00000
    457       7.7566      0.00000
    458       7.7989      0.00000
    459       7.8262      0.00000
    460       7.8704      0.00000
    461       7.8938      0.00000
    462       7.9136      0.00000
    463       7.9461      0.00000
    464       7.9857      0.00000
    465       7.9920      0.00000
    466       8.0209      0.00000
    467       8.0483      0.00000
    468       8.0874      0.00000
    469       8.1295      0.00000
    470       8.1429      0.00000
    471       8.1705      0.00000
    472       8.2151      0.00000
    473       8.2183      0.00000
    474       8.2640      0.00000
    475       8.2910      0.00000
    476       8.3128      0.00000
    477       8.3662      0.00000
    478       8.3955      0.00000
    479       8.4267      0.00000
    480       8.4602      0.00000
    481       8.4801      0.00000
    482       8.5204      0.00000
    483       8.5414      0.00000
    484       8.5850      0.00000
    485       8.6117      0.00000
    486       8.6424      0.00000
    487       8.6765      0.00000
    488       8.7070      0.00000
    489       8.7325      0.00000
    490       8.7680      0.00000
    491       8.8103      0.00000
    492       8.8440      0.00000
    493       8.8546      0.00000
    494       8.9101      0.00000
    495       8.9706      0.00000
    496       8.9749      0.00000
    497       9.0066      0.00000
    498       9.0445      0.00000
    499       9.0792      0.00000
    500       9.0989      0.00000
    501       9.1436      0.00000
    502       9.1775      0.00000
    503       9.1980      0.00000
    504       9.2064      0.00000
    505       9.2332      0.00000
    506       9.2562      0.00000
    507       9.3248      0.00000
    508       9.3629      0.00000
    509       9.3824      0.00000
    510       9.3924      0.00000
    511       9.4783      0.00000
    512       9.4861      0.00000
    513       9.5475      0.00000
    514       9.5582      0.00000
    515       9.5885      0.00000
    516       9.6318      0.00000
    517       9.6794      0.00000
    518       9.7372      0.00000
    519       9.7418      0.00000
    520       9.8154      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
-79.701  16.982 -16.882   0.011   0.000   0.004   0.010   0.001
 16.982   3.727  -6.517   0.001   0.000   0.001   0.001  -0.000
-16.882  -6.517  15.666  -0.002  -0.001  -0.003  -0.003  -0.004
  0.011   0.001  -0.002 -76.373  -0.158  -0.415 -66.537  -0.129
  0.000   0.000  -0.001  -0.158 -76.518  -0.284  -0.129 -66.657
  0.004   0.001  -0.003  -0.415  -0.284 -76.188  -0.347  -0.235
  0.010   0.001  -0.003 -66.537  -0.129  -0.347 -58.020  -0.106
  0.001  -0.000  -0.004  -0.129 -66.657  -0.235  -0.106 -58.120
  0.004   0.001  -0.003  -0.347  -0.235 -66.380  -0.291  -0.195
  0.001  -0.004  -0.001   6.616  -0.104  -0.238   3.348  -0.096
  0.004   0.002  -0.013  -0.104   6.524  -0.175  -0.096   3.261
 -0.001  -0.001  -0.000  -0.238  -0.175   6.706  -0.217  -0.162
 -0.442   0.104  -0.104  -0.001  -0.001   0.007  -0.001   0.000
 -0.167   0.047  -0.070  -0.002   0.000  -0.001  -0.002   0.000
 -0.146   0.034  -0.022  -0.015   0.013  -0.005  -0.014   0.012
 -0.301   0.078  -0.090  -0.001   0.002  -0.004   0.000   0.002
  0.099  -0.019   0.013  -0.018  -0.001   0.012  -0.017  -0.001
  0.445  -0.062  -0.039  -0.004   0.004  -0.005  -0.003   0.003
  0.176  -0.035  -0.019  -0.004  -0.001   0.004  -0.003  -0.001
  0.154  -0.017  -0.034   0.006  -0.002   0.004   0.006  -0.004
  0.314  -0.050  -0.039   0.004   0.002  -0.000   0.003   0.001
 -0.094   0.010   0.004   0.007   0.002  -0.001   0.007   0.001
 -0.414  -0.021  -0.081   0.005  -0.007  -0.000   0.006  -0.007
 -0.166   0.000  -0.036   0.007  -0.001  -0.007   0.008  -0.000
 -0.148  -0.017  -0.019   0.002  -0.004  -0.002   0.004  -0.006
 -0.298  -0.014  -0.056  -0.007  -0.007   0.004  -0.007  -0.006
  0.083   0.004   0.017   0.005  -0.002  -0.008   0.007  -0.002
 -0.003  -0.000   0.008  -0.001  -0.011  -0.010  -0.000  -0.009
  0.003   0.000  -0.010  -0.018  -0.032  -0.015  -0.017  -0.030
 -0.004  -0.000   0.009  -0.023   0.011  -0.014  -0.021   0.008
  0.007   0.000  -0.017   0.007   0.020   0.012   0.007   0.015
  0.000   0.000  -0.002  -0.014   0.009  -0.014  -0.011   0.005
  0.000  -0.000  -0.002  -0.011   0.012   0.005  -0.008   0.011
  0.006   0.000  -0.016   0.006   0.009   0.010   0.008   0.008
  0.006   0.004   0.003  -0.003   0.060   0.155  -0.001   0.051
 -0.002  -0.004   0.001   0.174   0.256   0.139   0.142   0.211
  0.008   0.004   0.005   0.152   0.006   0.052   0.127   0.001
 -0.012  -0.008  -0.005  -0.081  -0.071  -0.124  -0.066  -0.065
 -0.000  -0.002   0.004   0.052   0.045   0.109   0.047   0.031
  0.001  -0.000   0.001   0.009  -0.074   0.046   0.011  -0.062
 -0.009  -0.007  -0.004  -0.129  -0.052  -0.062  -0.101  -0.044
 pseudopotential strength for first ion, spin component:           2
-79.631  16.767 -16.719   0.025   0.009   0.016   0.022   0.009
 16.767   3.728  -6.572  -0.005  -0.004  -0.003  -0.004  -0.004
-16.719  -6.572  15.568   0.011   0.010   0.007   0.007   0.004
  0.025  -0.005   0.011 -75.581   0.032   0.039 -65.860   0.026
  0.009  -0.004   0.010   0.032 -75.571   0.042   0.026 -65.846
  0.016  -0.003   0.007   0.039   0.042 -75.563   0.039   0.039
  0.022  -0.004   0.007 -65.860   0.026   0.039 -57.443   0.021
  0.009  -0.004   0.004   0.026 -65.846   0.039   0.021 -57.426
  0.013  -0.003   0.005   0.039   0.039 -65.849   0.037   0.035
  0.019  -0.002  -0.010   7.105   0.020  -0.039   3.763   0.022
  0.017   0.002  -0.021   0.020   7.066  -0.012   0.022   3.715
  0.012  -0.001  -0.005  -0.039  -0.012   7.142  -0.046  -0.015
  0.063   0.011  -0.004   0.008   0.009   0.019   0.005   0.008
  0.042  -0.019   0.015   0.006   0.016   0.009   0.003   0.013
  0.008   0.017  -0.008  -0.012   0.007  -0.005  -0.012   0.007
  0.060  -0.002   0.004   0.009   0.013   0.009   0.008   0.011
  0.005  -0.009   0.005  -0.019   0.001   0.014  -0.017   0.001
  0.012  -0.020  -0.160  -0.013  -0.007  -0.019  -0.010  -0.006
 -0.034  -0.000  -0.036  -0.013  -0.019  -0.007  -0.011  -0.016
  0.033  -0.011  -0.088   0.005   0.002   0.004   0.005  -0.002
 -0.012  -0.011  -0.111  -0.007  -0.011  -0.016  -0.006  -0.009
 -0.021   0.007   0.036   0.008  -0.002  -0.005   0.009  -0.001
 -0.068  -0.029   0.080   0.015   0.006   0.019   0.015   0.005
  0.027   0.014   0.036   0.019   0.023   0.006   0.019   0.021
 -0.060  -0.026   0.027   0.002  -0.002  -0.001   0.004  -0.003
 -0.025  -0.011   0.061   0.006   0.011   0.024   0.005   0.009
  0.031   0.010  -0.012  -0.000   0.003  -0.003   0.002   0.002
 -0.004  -0.000   0.011   0.019   0.036   0.010   0.017   0.029
  0.001  -0.000  -0.000   0.056   0.085   0.049   0.040   0.061
 -0.004  -0.001   0.011   0.073  -0.036   0.051   0.054  -0.032
  0.007   0.000  -0.022  -0.021  -0.060  -0.035  -0.014  -0.050
  0.000   0.000   0.001   0.051  -0.027   0.042   0.041  -0.026
 -0.000  -0.001  -0.001   0.040  -0.025  -0.020   0.034  -0.018
  0.005   0.000  -0.015   0.003  -0.031  -0.020   0.009  -0.025
  0.005   0.006  -0.001  -0.087  -0.123   0.010  -0.074  -0.111
 -0.005   0.001  -0.009  -0.175  -0.253  -0.177  -0.157  -0.230
  0.006   0.006  -0.003  -0.213   0.105  -0.181  -0.198   0.103
 -0.008  -0.010  -0.002   0.078   0.234   0.101   0.066   0.207
 -0.000   0.000  -0.004  -0.181   0.100  -0.105  -0.163   0.094
  0.000   0.001  -0.003  -0.124   0.069   0.082  -0.117   0.065
 -0.008  -0.007  -0.001  -0.044   0.105   0.059  -0.039   0.094
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.006   0.005   0.001  -0.001   0.000  -0.001   0.001  -0.000  -0.000  -0.000   0.000  -0.002  -0.001  -0.000  -0.001
 -0.006   0.838   0.002  -0.009  -0.096  -0.006   0.009   0.105   0.006  -0.000  -0.003  -0.000  -0.129   0.035  -0.104  -0.069
  0.005   0.002   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   0.001
  0.001  -0.009  -0.000   3.327   0.477   0.667  -1.418  -0.515  -0.711   0.039   0.013   0.018  -0.052  -0.057  -0.053   0.009
 -0.001  -0.096   0.000   0.477   3.641   0.621  -0.515  -1.754  -0.665   0.013   0.046   0.017   0.010  -0.048   0.061  -0.007
  0.000  -0.006   0.000   0.667   0.621   3.160  -0.711  -0.665  -1.242   0.018   0.017   0.035  -0.023  -0.002   0.001  -0.074
 -0.001   0.009   0.000  -1.418  -0.515  -0.711   1.518   0.555   0.758  -0.039  -0.014  -0.019   0.056   0.062   0.058  -0.010
  0.001   0.105  -0.000  -0.515  -1.754  -0.665   0.555   1.876   0.712  -0.014  -0.047  -0.018  -0.011   0.053  -0.066   0.007
 -0.000   0.006  -0.000  -0.711  -0.665  -1.242   0.758   0.712   1.331  -0.019  -0.018  -0.034   0.025   0.002  -0.001   0.081
 -0.000  -0.000  -0.000   0.039   0.013   0.018  -0.039  -0.014  -0.019   0.001   0.000   0.000  -0.002  -0.002  -0.002   0.000
 -0.000  -0.003   0.000   0.013   0.046   0.017  -0.014  -0.047  -0.018   0.000   0.001   0.000   0.000  -0.002   0.002  -0.000
  0.000  -0.000   0.000   0.018   0.017   0.035  -0.019  -0.018  -0.034   0.000   0.000   0.001  -0.001   0.000  -0.000  -0.002
 -0.002  -0.129   0.001  -0.052   0.010  -0.023   0.056  -0.011   0.025  -0.002   0.000  -0.001   1.925  -0.162   0.008  -0.137
 -0.001   0.035   0.001  -0.057  -0.048  -0.002   0.062   0.053   0.002  -0.002  -0.002   0.000  -0.162   1.722   0.039  -0.240
 -0.000  -0.104   0.000  -0.053   0.061   0.001   0.058  -0.066  -0.001  -0.002   0.002  -0.000   0.008   0.039   2.019   0.024
 -0.001  -0.069   0.001   0.009  -0.007  -0.074  -0.010   0.007   0.081   0.000  -0.000  -0.002  -0.137  -0.240   0.024   1.842
  0.000   0.035  -0.000  -0.063  -0.001   0.064   0.069   0.001  -0.070  -0.002   0.000   0.002  -0.013  -0.034   0.005  -0.022
 -0.002   0.068   0.000   0.019  -0.007   0.005  -0.020   0.007  -0.005   0.001  -0.000   0.000  -0.030   0.013   0.009   0.018
 -0.000   0.053   0.000   0.014   0.001  -0.010  -0.015  -0.001   0.010   0.000   0.000  -0.000   0.015  -0.025  -0.001   0.022
 -0.001   0.027   0.000   0.009  -0.039  -0.006  -0.010   0.042   0.007   0.000  -0.001  -0.000   0.009  -0.001  -0.049   0.001
 -0.001   0.068   0.000  -0.006  -0.008   0.005   0.006   0.009  -0.005  -0.000  -0.000   0.000   0.019   0.021   0.001  -0.031
  0.000  -0.006  -0.000   0.016  -0.006  -0.021  -0.017   0.007   0.023   0.000  -0.000  -0.001  -0.000   0.004  -0.001  -0.001
  0.000   0.008   0.000   0.002  -0.001   0.001  -0.003   0.001  -0.001   0.000  -0.000   0.000   0.003   0.003  -0.000   0.003
  0.000   0.006   0.000   0.002   0.000  -0.001  -0.002  -0.000   0.001   0.000   0.000  -0.000   0.003   0.004   0.000   0.004
 -0.000   0.003   0.000   0.001  -0.005  -0.001  -0.001   0.005   0.001   0.000  -0.000  -0.000  -0.000   0.000   0.001   0.001
  0.000   0.008   0.000  -0.001  -0.001   0.001   0.001   0.001  -0.001  -0.000  -0.000   0.000   0.003   0.004   0.000   0.003
 -0.000  -0.001  -0.000   0.002  -0.001  -0.002  -0.002   0.001   0.003   0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001
  0.001  -0.001  -0.000  -0.011  -0.029  -0.050   0.014   0.029   0.041  -0.000  -0.001  -0.001  -0.001   0.001  -0.002   0.000
 -0.000   0.003  -0.000  -0.079  -0.088  -0.068   0.074   0.080   0.067  -0.002  -0.002  -0.002   0.003   0.001  -0.001   0.002
  0.001   0.001  -0.000  -0.052  -0.024  -0.023   0.047   0.024   0.025  -0.001  -0.001  -0.001   0.002   0.005   0.001   0.002
 -0.002   0.009   0.000   0.033   0.016   0.043  -0.031  -0.018  -0.038   0.001   0.000   0.001   0.000   0.001   0.003   0.000
  0.000   0.003  -0.000  -0.025  -0.036  -0.046   0.027   0.032   0.042  -0.001  -0.001  -0.001   0.003   0.001  -0.000   0.005
 -0.000   0.003   0.000  -0.002   0.010  -0.016   0.003  -0.007   0.011  -0.000   0.000  -0.000   0.002   0.003   0.001  -0.003
 -0.001   0.005   0.000   0.042   0.027   0.020  -0.033  -0.027  -0.019   0.001   0.001   0.000   0.002   0.000   0.002  -0.000
  0.000  -0.000  -0.000   0.000  -0.002  -0.008   0.001   0.002   0.002  -0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.008  -0.010  -0.006   0.005   0.005   0.004  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.005  -0.003  -0.001   0.003   0.001   0.002  -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000
 -0.000   0.001   0.000   0.003  -0.001   0.005  -0.002  -0.001  -0.002   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.001  -0.005  -0.005   0.002   0.002   0.003  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001
 -0.000   0.000   0.000   0.001   0.002  -0.003   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   0.007   0.002   0.003  -0.002  -0.002  -0.002   0.000   0.000   0.000  -0.000  -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  -0.001   0.000  -0.000
 -0.001   0.069  -0.001  -0.000  -0.007  -0.017  -0.000   0.007   0.018  -0.000  -0.000  -0.001  -0.071  -0.156   0.026  -0.114
  0.001  -0.001   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
  0.000  -0.000   0.000   0.004   0.005   0.003   0.003   0.001   0.002   0.001   0.001   0.001   0.008   0.014  -0.002   0.011
 -0.000  -0.007   0.000   0.005   0.005   0.007   0.001   0.003  -0.002   0.001   0.002   0.001   0.019   0.038  -0.005   0.027
  0.000  -0.017   0.000   0.003   0.007   0.012   0.002  -0.002  -0.005   0.001   0.001   0.001   0.023   0.039  -0.005   0.033
 -0.000  -0.000   0.000   0.003   0.001   0.002  -0.013  -0.009  -0.008  -0.000   0.000  -0.000  -0.009  -0.015   0.002  -0.012
  0.000   0.007  -0.000   0.001   0.003  -0.002  -0.009  -0.012  -0.004   0.000  -0.000  -0.000  -0.021  -0.041   0.005  -0.030
 -0.000   0.018  -0.000   0.002  -0.002  -0.005  -0.008  -0.004  -0.004  -0.000  -0.000  -0.000  -0.025  -0.043   0.005  -0.036
  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   0.001  -0.000   0.000
  0.000  -0.000   0.000   0.001   0.002   0.001   0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
  0.000  -0.001   0.000   0.001   0.001   0.001  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.001   0.001  -0.000   0.001
 -0.000  -0.071   0.001   0.008   0.019   0.023  -0.009  -0.021  -0.025   0.000   0.001   0.001   0.082   0.157  -0.021   0.119
 -0.001  -0.156   0.001   0.014   0.038   0.039  -0.015  -0.041  -0.043   0.001   0.001   0.001   0.157   0.314  -0.046   0.236
  0.000   0.026  -0.000  -0.002  -0.005  -0.005   0.002   0.005   0.005  -0.000  -0.000  -0.000  -0.021  -0.046   0.008  -0.034
 -0.000  -0.114   0.001   0.011   0.027   0.033  -0.012  -0.030  -0.036   0.000   0.001   0.001   0.119   0.236  -0.034   0.180
 -0.000  -0.019   0.000   0.002   0.005   0.002  -0.002  -0.005  -0.002   0.000   0.000   0.000   0.016   0.034  -0.005   0.024
 -0.002   0.012  -0.000  -0.000  -0.002  -0.002  -0.000   0.002   0.002   0.000  -0.000  -0.000  -0.018  -0.025   0.002  -0.021
 -0.001   0.022  -0.000   0.000  -0.005  -0.004  -0.000   0.005   0.004   0.000  -0.000  -0.000  -0.025  -0.053   0.007  -0.037
 -0.000  -0.003  -0.000   0.000   0.001   0.001  -0.000  -0.001  -0.001   0.000   0.000   0.000   0.002   0.006  -0.004   0.005
 -0.001   0.017  -0.000   0.000  -0.004  -0.003  -0.000   0.004   0.003   0.000  -0.000  -0.000  -0.021  -0.037   0.005  -0.033
  0.000   0.002  -0.000  -0.000  -0.001  -0.000   0.000   0.001   0.000   0.000  -0.000  -0.000  -0.002  -0.004   0.002  -0.004
  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   0.000  -0.001
  0.001   0.002  -0.000  -0.000  -0.000  -0.000   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  -0.000   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   0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   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  -0.001  -0.000   0.000
 -0.000   0.001  -0.000   0.000   0.000  -0.005  -0.001  -0.001  -0.000   0.000  -0.000  -0.000  -0.001  -0.002   0.001  -0.002
 -0.001  -0.000  -0.000  -0.003  -0.003  -0.004  -0.002  -0.003  -0.002   0.000   0.000   0.000  -0.001  -0.001  -0.000  -0.002
 -0.000   0.003  -0.000   0.001  -0.006   0.001  -0.002   0.000  -0.001   0.000  -0.000   0.000  -0.002  -0.006   0.000  -0.005
  0.000  -0.002   0.000   0.003  -0.001   0.003   0.001   0.001   0.001  -0.000  -0.000   0.000   0.002   0.005  -0.001   0.003
 -0.000   0.001  -0.000   0.002  -0.005  -0.000  -0.001   0.000  -0.001   0.000  -0.000  -0.000  -0.001  -0.004   0.000  -0.003
 -0.000   0.000  -0.000   0.004  -0.000  -0.004  -0.000   0.001   0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.001
  0.000  -0.001   0.000   0.005   0.000   0.001   0.000   0.000   0.000   0.000   0.000   0.000   0.002   0.002  -0.000   0.001
 -0.000   0.000  -0.000  -0.001  -0.001  -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  -0.004  -0.005  -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  -0.003  -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   0.002   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  -0.001  -0.001  -0.002  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   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   0.003   0.001   0.001  -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      0.0046: real time      0.0047
    FORNL :  cpu time      0.2655: real time      0.2662
    STRESS:  cpu time      2.7892: real time      2.7958
    FORCOR:  cpu time      0.4344: real time      0.4354
    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  1007.08816  1007.08816  1007.08816
  Ewald    -229.12865 -1622.39482 -3231.47221  -770.26746  -179.93813 -2409.05039
  Hartree 22865.03532 21650.91587 20069.48283  -857.46361  -122.70040 -2350.04303
  E(xc)   -4576.02695 -4575.92785 -4575.53467    -0.62147     0.16622    -0.56170
  Local  -38045.72547-35436.57038-32226.76166  1643.35733   304.98925  4771.46924
  n-local   461.36629   446.12314   442.64840     9.65953    -4.19818     2.89098
  augment  3756.42169  3753.58991  3750.87733    -6.20122    -1.47308    -4.78278
  Kinetic 14761.11255 14777.11911 14763.50389   -18.50237     3.17684    -9.89298
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.14294    -0.05686    -0.16793    -0.03928     0.02251     0.02934
  in kB       0.10076    -0.04008    -0.11838    -0.02768     0.01587     0.02068
  external pressure =       -0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2272.93
      direct lattice vectors                 reciprocal lattice vectors
    13.740940957  0.161912384  0.145048879     0.072287646  0.041885832 -0.000566132
    -6.726205098 11.606700664 -0.115203687    -0.001012441  0.085574265  0.000388574
     0.147108510 -0.062541701 14.156629583    -0.000748899  0.000267223  0.070647245

  length of vectors
    13.742660339 13.415312416 14.157532042     0.083547874  0.085581136  0.070651720


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.243E+03 0.121E+03 -.211E+02   0.244E+03 -.120E+03 0.225E+02   -.961E+00 -.133E+01 -.143E+01
   -.865E+01 0.274E+03 0.188E+03   0.433E+01 -.274E+03 -.187E+03   0.431E+01 -.355E+00 -.132E+01
   -.554E+02 -.289E+03 -.142E+03   0.555E+02 0.299E+03 0.144E+03   -.583E-01 -.105E+02 -.181E+01
   -.385E+03 -.632E+03 0.586E+03   0.393E+03 0.648E+03 -.605E+03   -.791E+01 -.159E+02 0.188E+02
   0.194E+03 0.272E+03 -.163E+03   -.192E+03 -.274E+03 0.161E+03   -.127E+01 0.176E+01 0.248E+01
   -.966E+01 -.346E+03 -.246E+03   0.713E+01 0.346E+03 0.247E+03   0.253E+01 0.368E+00 -.131E+01
   -.315E+03 -.123E+03 0.230E+03   0.318E+03 0.125E+03 -.231E+03   -.290E+01 -.206E+01 0.141E+01
   0.202E+02 0.320E+03 0.317E+03   -.301E+02 -.313E+03 -.309E+03   0.994E+01 -.711E+01 -.839E+01
   0.485E+01 0.306E+03 0.230E+03   -.349E+01 -.304E+03 -.229E+03   -.137E+01 -.141E+01 -.103E+01
   -.142E+03 -.199E+03 0.183E+03   0.143E+03 0.193E+03 -.185E+03   -.812E+00 0.653E+01 0.240E+01
   0.294E+02 0.318E+03 0.117E+03   -.178E+02 -.319E+03 -.119E+03   -.116E+02 0.757E+00 0.177E+01
   -.239E+03 -.543E+02 -.192E+03   0.247E+03 0.482E+02 0.191E+03   -.787E+01 0.613E+01 0.120E+01
   0.219E+02 -.274E+03 -.132E+03   -.263E+02 0.271E+03 0.132E+03   0.440E+01 0.347E+01 0.406E-01
   0.230E+03 -.525E+02 0.287E+03   -.230E+03 0.568E+02 -.280E+03   0.171E+00 -.431E+01 -.772E+01
   -.282E+03 -.144E+03 0.167E+03   0.281E+03 0.144E+03 -.174E+03   0.114E+01 -.438E+00 0.733E+01
   0.114E+02 0.253E+03 0.273E+03   -.765E+01 -.258E+03 -.275E+03   -.375E+01 0.524E+01 0.200E+01
   -.204E+03 0.197E+03 -.285E+03   0.202E+03 -.201E+03 0.289E+03   0.216E+01 0.434E+01 -.404E+01
   -.187E+03 0.676E+02 -.247E+03   0.188E+03 -.702E+02 0.240E+03   -.499E+00 0.258E+01 0.652E+01
   0.330E+03 -.109E+03 0.258E+03   -.328E+03 0.113E+03 -.246E+03   -.120E+01 -.433E+01 -.124E+02
   0.288E+03 -.415E+02 0.243E+03   -.279E+03 0.390E+02 -.249E+03   -.964E+01 0.251E+01 0.627E+01
   -.137E+01 -.367E+03 -.291E+03   -.103E+02 0.368E+03 0.294E+03   0.116E+02 -.155E+00 -.309E+01
   0.208E+03 0.170E+03 -.170E+03   -.209E+03 -.162E+03 0.175E+03   0.922E+00 -.742E+01 -.514E+01
   0.236E+02 -.294E+03 -.349E+03   -.214E+02 0.290E+03 0.337E+03   -.229E+01 0.378E+01 0.119E+02
   0.123E+03 0.691E+02 -.110E+03   -.125E+03 -.675E+02 0.115E+03   0.199E+01 -.168E+01 -.548E+01
   0.112E+03 0.710E+02 -.958E+02   -.109E+03 -.753E+02 0.930E+02   -.301E+01 0.451E+01 0.303E+01
   -.815E+02 -.593E+02 -.972E+02   0.867E+02 0.604E+02 0.930E+02   -.544E+01 -.115E+01 0.441E+01
   0.979E+02 -.119E+03 0.962E+02   -.101E+03 0.122E+03 -.922E+02   0.343E+01 -.281E+01 -.422E+01
   0.933E+02 -.631E+02 0.110E+03   -.942E+02 0.630E+02 -.116E+03   0.920E+00 0.113E+00 0.659E+01
   -.941E+02 0.746E+02 -.219E+03   0.972E+02 -.703E+02 0.219E+03   -.317E+01 -.455E+01 0.421E+00
   -.707E+02 0.112E+03 -.124E+03   0.676E+02 -.111E+03 0.119E+03   0.325E+01 -.121E+01 0.502E+01
   -.835E+02 0.810E+02 -.911E+02   0.826E+02 -.818E+02 0.899E+02   0.973E+00 0.896E+00 0.123E+01
   0.620E+02 0.194E+03 0.113E+03   -.602E+02 -.188E+03 -.109E+03   -.187E+01 -.632E+01 -.428E+01
   -.360E+02 -.117E+03 0.462E+02   0.324E+02 0.122E+03 -.445E+02   0.367E+01 -.455E+01 -.175E+01
   -.125E+03 -.544E+02 0.764E+02   0.126E+03 0.514E+02 -.758E+02   -.859E+00 0.312E+01 -.676E+00
   0.129E+03 -.137E+02 -.744E+02   -.123E+03 0.872E+01 0.726E+02   -.624E+01 0.517E+01 0.187E+01
   0.596E+02 -.949E+02 0.899E+02   -.578E+02 0.940E+02 -.961E+02   -.180E+01 0.931E+00 0.648E+01
   0.901E+02 0.875E+02 -.265E+02   -.880E+02 -.827E+02 0.285E+02   -.212E+01 -.508E+01 -.209E+01
   -.147E+03 0.208E+03 -.112E+03   0.186E+03 -.206E+03 0.113E+03   -.399E+02 -.151E+01 -.111E+01
   -.184E+03 0.202E+03 -.111E+03   0.202E+03 -.219E+03 0.107E+03   -.179E+02 0.169E+02 0.367E+01
   0.775E+02 -.118E+03 -.331E+03   -.578E+02 0.133E+03 0.353E+03   -.198E+02 -.151E+02 -.215E+02
   -.476E+02 -.237E+03 0.340E+03   0.632E+02 0.241E+03 -.366E+03   -.156E+02 -.462E+01 0.264E+02
   0.254E+03 0.415E+02 0.406E+03   -.254E+03 -.482E+01 -.427E+03   -.325E+00 -.368E+02 0.212E+02
   0.722E+02 -.129E+03 -.298E+03   -.496E+02 0.144E+03 0.318E+03   -.226E+02 -.144E+02 -.203E+02
   -.773E+02 -.119E+03 0.242E+03   0.976E+02 0.988E+02 -.257E+03   -.204E+02 0.207E+02 0.158E+02
   0.499E+02 -.204E+03 -.181E+03   -.207E+02 0.225E+03 0.187E+03   -.292E+02 -.218E+02 -.567E+01
   0.238E+03 -.233E+03 0.202E+03   -.257E+03 0.250E+03 -.205E+03   0.191E+02 -.173E+02 0.285E+01
   0.157E+03 -.175E+03 0.652E+02   -.169E+03 0.196E+03 -.588E+02   0.123E+02 -.206E+02 -.643E+01
   -.191E+03 0.247E+01 -.316E+03   0.190E+03 -.135E+02 0.345E+03   0.671E+00 0.111E+02 -.287E+02
   -.692E+02 -.101E+03 0.319E+03   0.899E+02 0.863E+02 -.340E+03   -.208E+02 0.146E+02 0.216E+02
   0.127E+03 0.109E+03 -.401E+03   -.153E+03 -.100E+03 0.424E+03   0.254E+02 -.902E+01 -.239E+02
   0.163E+02 0.103E+03 0.282E+03   -.404E+02 -.118E+03 -.303E+03   0.242E+02 0.154E+02 0.211E+02
   0.125E+03 0.148E+03 -.409E+03   -.147E+03 -.139E+03 0.437E+03   0.228E+02 -.923E+01 -.279E+02
   -.862E+02 0.319E+02 0.133E+03   0.655E+02 -.356E+02 -.137E+03   0.207E+02 0.372E+01 0.402E+01
   0.785E+02 0.118E+03 -.312E+03   -.939E+02 -.104E+03 0.336E+03   0.155E+02 -.140E+02 -.241E+02
   0.702E+02 0.186E+03 0.474E+03   -.724E+02 -.195E+03 -.499E+03   0.227E+01 0.926E+01 0.258E+02
   -.153E+03 -.815E+02 -.216E+03   0.151E+03 0.796E+02 0.237E+03   0.231E+01 0.198E+01 -.211E+02
   -.262E+02 -.194E+03 -.942E+02   0.200E+02 0.197E+03 0.102E+03   0.619E+01 -.368E+01 -.792E+01
   0.323E+03 0.101E+03 0.156E+03   -.343E+03 -.130E+03 -.160E+03   0.202E+02 0.292E+02 0.465E+01
   -.632E+01 0.473E+03 -.560E+02   0.188E+02 -.501E+03 0.702E+02   -.125E+02 0.285E+02 -.143E+02
   -.273E+03 -.717E+02 0.105E+00   0.258E+03 0.809E+02 0.229E+02   0.150E+02 -.921E+01 -.231E+02
   0.356E+03 0.288E+02 0.896E+02   -.381E+03 -.528E+02 -.857E+02   0.247E+02 0.241E+02 -.398E+01
   -.551E+02 0.409E+03 -.139E+03   0.731E+02 -.435E+03 0.163E+03   -.181E+02 0.259E+02 -.242E+02
   0.345E+03 -.151E+03 -.833E+02   -.367E+03 0.141E+03 0.112E+03   0.221E+02 0.104E+02 -.288E+02
   -.111E+03 0.393E+03 -.103E+02   0.136E+03 -.413E+03 0.223E+02   -.253E+02 0.198E+02 -.121E+02
   0.782E+02 -.391E+03 0.264E+02   -.101E+03 0.405E+03 -.463E+02   0.233E+02 -.139E+02 0.200E+02
   -.383E+03 0.585E+02 -.786E+02   0.409E+03 -.434E+02 0.701E+02   -.261E+02 -.151E+02 0.858E+01
   0.225E+03 -.316E+03 -.770E+02   -.261E+03 0.328E+03 0.773E+02   0.368E+02 -.115E+02 -.288E+00
   0.807E+02 -.384E+03 0.368E+02   -.107E+03 0.402E+03 -.535E+02   0.264E+02 -.176E+02 0.168E+02
   -.364E+03 -.301E+03 -.234E+03   0.379E+03 0.319E+03 0.250E+03   -.151E+02 -.186E+02 -.163E+02
   -.302E+03 -.931E+02 -.135E+03   0.328E+03 0.117E+03 0.131E+03   -.261E+02 -.237E+02 0.428E+01
   0.347E+03 0.328E+03 0.193E+02   -.356E+03 -.355E+03 -.324E+02   0.957E+01 0.275E+02 0.132E+02
   0.789E+02 0.220E+03 0.120E+03   -.784E+02 -.226E+03 -.129E+03   -.475E+00 0.664E+01 0.864E+01
   0.583E+02 0.168E+03 0.186E+03   -.798E+02 -.157E+03 -.184E+03   0.215E+02 -.107E+02 -.250E+01
   -.106E+03 -.255E+03 -.225E+03   0.116E+03 0.264E+03 0.232E+03   -.981E+01 -.858E+01 -.761E+01
   -.555E+02 -.344E+03 -.420E+03   0.571E+02 0.358E+03 0.440E+03   -.160E+01 -.148E+02 -.205E+02
   0.207E+03 0.178E+03 -.329E+03   -.235E+03 -.163E+03 0.352E+03   0.285E+02 -.151E+02 -.231E+02
   -.112E+03 0.269E+03 0.370E+03   0.101E+03 -.284E+03 -.400E+03   0.107E+02 0.149E+02 0.298E+02
   0.908E+02 -.194E+03 0.176E+03   -.892E+02 0.170E+03 -.173E+03   -.160E+01 0.243E+02 -.264E+01
   0.510E+02 0.266E+03 -.374E+03   -.589E+02 -.266E+03 0.404E+03   0.798E+01 0.591E+00 -.301E+02
   0.482E+02 0.384E+03 0.307E+03   -.496E+02 -.402E+03 -.321E+03   0.135E+01 0.177E+02 0.141E+02
   0.183E+03 0.869E+02 -.235E+03   -.201E+03 -.961E+02 0.267E+03   0.180E+02 0.923E+01 -.318E+02
   -.143E+03 -.124E+03 0.339E+03   0.159E+03 0.104E+03 -.364E+03   -.168E+02 0.202E+02 0.252E+02
   -.366E+03 -.888E+02 0.441E+03   0.385E+03 0.891E+02 -.465E+03   -.190E+02 -.279E+00 0.238E+02
   -.317E+02 -.146E+03 -.396E+03   0.559E+02 0.153E+03 0.426E+03   -.242E+02 -.666E+01 -.298E+02
   0.961E+02 0.262E+03 0.463E+03   -.103E+03 -.273E+03 -.487E+03   0.676E+01 0.115E+02 0.238E+02
   0.181E+03 -.571E+02 0.298E+03   -.172E+03 0.793E+02 -.314E+03   -.948E+01 -.223E+02 0.166E+02
   -.125E+03 0.133E+03 -.322E+03   0.117E+03 -.149E+03 0.311E+03   0.717E+01 0.159E+02 0.102E+02
   0.257E+03 -.509E+02 0.340E+03   -.258E+03 0.778E+02 -.361E+03   0.985E+00 -.269E+02 0.205E+02
   0.535E+02 0.292E+02 0.309E+03   -.338E+02 -.105E+02 -.322E+03   -.198E+02 -.187E+02 0.131E+02
   -.136E+03 -.383E+02 -.322E+03   0.124E+03 0.189E+02 0.344E+03   0.122E+02 0.194E+02 -.216E+02
   -.225E+03 0.684E+02 -.283E+03   0.225E+03 -.957E+02 0.294E+03   -.112E+00 0.274E+02 -.103E+02
   0.344E+03 -.362E+03 0.151E+03   -.365E+03 0.378E+03 -.160E+03   0.213E+02 -.168E+02 0.914E+01
   0.155E+03 -.457E+03 0.514E+02   -.158E+03 0.479E+03 -.545E+02   0.304E+01 -.220E+02 0.313E+01
   0.866E+02 0.180E+03 -.199E+03   -.822E+02 -.180E+03 0.194E+03   -.443E+01 0.206E+00 0.519E+01
   -.549E+03 -.261E+03 -.108E+03   0.579E+03 0.285E+03 0.821E+02   -.306E+02 -.240E+02 0.258E+02
   0.150E+03 0.188E+03 -.674E+02   -.157E+03 -.187E+03 0.408E+02   0.699E+01 -.128E+01 0.266E+02
   0.272E+03 0.204E+03 -.777E+02   -.291E+03 -.220E+03 0.562E+02   0.194E+02 0.158E+02 0.215E+02
   -.297E+03 -.396E+02 -.490E+02   0.311E+03 0.460E+02 0.236E+02   -.140E+02 -.644E+01 0.255E+02
   -.359E+03 -.642E+02 -.304E+02   0.379E+03 0.802E+02 0.431E+01   -.206E+02 -.161E+02 0.262E+02
   0.795E+02 -.120E+03 -.281E+02   -.828E+02 0.122E+03 -.753E+00   0.331E+01 -.183E+01 0.289E+02
   0.340E+03 0.357E+02 0.212E+02   -.357E+03 -.471E+02 0.687E+01   0.167E+02 0.115E+02 -.282E+02
   -.578E+02 0.444E+03 0.318E+02   0.606E+02 -.468E+03 -.772E+01   -.275E+01 0.238E+02 -.242E+02
   0.190E+03 0.908E+01 0.210E+03   -.190E+03 -.743E+01 -.206E+03   0.241E+00 -.165E+01 -.334E+01
   0.303E+03 0.291E+02 0.242E+02   -.331E+03 -.404E+02 -.286E+02   0.288E+02 0.114E+02 0.446E+01
   -.276E+03 0.341E+03 -.748E+02   0.289E+03 -.357E+03 0.827E+02   -.128E+02 0.165E+02 -.787E+01
   -.130E+03 0.481E+03 -.213E+02   0.136E+03 -.508E+03 0.263E+02   -.627E+01 0.264E+02 -.492E+01
   -.109E+03 -.264E+03 0.160E+02   0.117E+03 0.264E+03 0.112E+02   -.787E+01 -.420E-01 -.272E+02
   -.265E+03 -.263E+03 0.986E+02   0.286E+03 0.277E+03 -.778E+02   -.207E+02 -.134E+02 -.209E+02
   0.141E+02 -.334E+02 -.105E+03   -.229E+02 0.237E+02 0.109E+03   0.887E+01 0.970E+01 -.340E+01
 -----------------------------------------------------------------------------------------------
   0.420E+01 -.614E+01 0.149E+02   0.121E-12 -.244E-11 0.000E+00   -.466E+01 0.626E+01 -.147E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.97031      7.38687      8.60139         0.020026     -0.001111     -0.013662
     -1.41252      5.06329      7.74454         0.004185     -0.003712      0.001156
     12.18070      2.84934      1.55969         0.002296     -0.006532     -0.002903
      3.97691      9.12242      6.23353        -0.008529     -0.004760      0.009696
      3.92820      3.92243      6.22952        -0.008575      0.003304     -0.003664
     -1.24166     10.33573     10.88345         0.000427      0.001085     -0.006305
      8.50161      6.59919      3.20250         0.000476      0.001061      0.000326
      8.43265      1.44722      3.26024        -0.009185      0.002321      0.017083
      8.59791      8.95552     12.85741        -0.002945      0.003385      0.004099
     -3.77009     11.43519     12.63019         0.002046     -0.002313     -0.000867
      5.54491      8.64460     12.85152         0.007475     -0.003661      0.003091
      8.49900      9.18960      1.80180         0.000520     -0.003655     -0.002825
      1.64840      2.80869      1.56885         0.002705     -0.001687     -0.002141
     -1.29855      2.57887     12.60976        -0.009444      0.011263     -0.006739
      9.97404      4.11900      3.43800        -0.004872     -0.003316      0.002191
      5.43942      1.38597      2.97356        -0.001077      0.009331     -0.008040
      1.70976      5.06048     10.78013         0.013246     -0.011011     -0.023624
      8.55669      1.21832      6.21031         0.003327     -0.000769     -0.001822
     -1.32949     10.40845      7.80090         0.008336      0.003123     -0.000583
      5.55681      6.64067      3.12457        -0.005836      0.002653     -0.006841
      1.76116     10.40287     11.12187        -0.005848      0.016235      0.001649
     -2.72504      7.74379     10.81462        -0.000435      0.005559      0.004498
      8.47006      6.42466      6.41380         0.000612     -0.002523      0.005355
     -1.33500      5.05893     10.90421         0.017644     -0.014867      0.015419
      5.47260      1.36928      6.22162        -0.000212     -0.003365     -0.001432
      5.46129      6.50492      6.38597        -0.009027     -0.004229     -0.023705
     -2.91415      7.65016      7.65688         0.005536      0.004862     -0.003781
      3.87247      4.09452      3.05192         0.004066      0.006600     -0.010786
      3.37830      7.84442     11.09314        -0.007548      0.001975     -0.002767
     10.08063      3.96522      6.51974        -0.004276     -0.010313      0.008228
      3.04395      0.11305      1.74921        -0.000534      0.000873     -0.000789
      1.52328      4.93366      7.67445        -0.003356     -0.003784     -0.013459
      1.76030     10.35217      7.86492         0.001070     -0.002037      0.025609
      1.95683      2.71121     12.65881        -0.007536     -0.008218      0.000926
      5.32866      9.24202      1.76885        -0.013515     -0.001854     -0.004435
      4.25774     11.50940     12.50367         0.003634      0.007203     -0.003868
     10.79023      0.25715      1.48515         0.011648     -0.005534     -0.011667
     12.04611      1.09292      1.50427        -0.007150      0.000079      0.003206
     -1.31264      8.71176     10.70720         0.003084      0.000928     -0.009530
      0.09649      5.38177     11.32801         0.012020      0.009639      0.007843
     -1.89670      6.50094      7.17796        -0.002314     -0.003557     -0.010670
      1.91891      6.36892      7.45203         0.001390     -0.012048     -0.000490
      6.90147      1.64357      6.67012         0.005016      0.004817      0.009747
      5.02615     10.24055     12.26318         0.001280     -0.007772      0.005553
      6.73988      9.71799      1.89740         0.008130      0.011667     -0.003522
     -5.17055     10.42245     12.60165        -0.000252      0.000446     -0.003874
      8.65168      2.99316      3.54759         0.003076     -0.004082      0.010015
      4.76156      5.18861      6.87621        -0.010116      0.000696      0.003769
      4.76865      2.98192      2.55813        -0.003560     -0.002334     -0.001531
      2.33477      8.80823     11.64028        -0.002963      0.003347     -0.002827
      0.37480     10.02360      7.36337        -0.009420     -0.008793     -0.015875
      9.07576      4.93178      7.14612        -0.004973     -0.005230      0.006752
      0.43209      2.59216     12.55432        -0.001128      0.001845     -0.002841
      2.24635      1.33195      2.23869         0.000838      0.000918     -0.006398
      7.06698      6.39228      2.44272         0.003804     -0.010770      0.003839
     11.29211      3.25125      2.78245        -0.007336      0.008894      0.009183
     -2.42978     10.86253     11.78605         0.000534     -0.001192     -0.010092
     -1.76241      3.66103     11.30237         0.003387      0.014534     -0.014753
     11.37481      4.01018      7.43282        -0.004620      0.003558      0.003607
      4.51749      7.65021      6.93395        -0.000182     -0.002100      0.004736
      4.91437      0.09485      6.80597         0.000334     -0.007029      0.000621
      4.39393      7.48406     12.15505         0.003877     -0.002812     -0.002179
      4.88811      8.25134      2.83202         0.013065      0.019175     -0.001714
      4.41522      0.12124      2.43508         0.005537      0.002034     -0.001016
     -4.16856      7.51561      6.80744        -0.006551      0.001929      0.006279
      2.43955      3.89813     11.79244         0.008302      0.005554     -0.005044
      2.42663      3.97947      2.64505        -0.004327     -0.002647     -0.003151
      2.95835     11.55554     11.73611         0.006616     -0.001402      0.002379
      8.88719      8.14550      3.09175        -0.001738      0.003898      0.004959
      2.36164     11.58643      7.22855        -0.004001     -0.003761     -0.002429
      2.39763      3.98223      6.79488        -0.008508      0.001342      0.004216
     -4.08804      8.18839     11.67611        -0.003431      0.001182      0.001957
      9.59886      0.86305      2.15358        -0.016604      0.006949      0.021014
     -0.02573      2.94748      1.64940        -0.003272      0.001426     -0.003083
      0.18161     10.75657     11.53531        -0.008145     -0.007132      0.001364
     -2.29797      6.10027     11.36331        -0.005792      0.012224      0.007296
      0.07896      4.71265      7.13937         0.000945     -0.008115     -0.006609
      2.70288      9.14173      7.34107        -0.005720     -0.000275     -0.005077
      4.59544      2.56931      6.79265        -0.005290     -0.005726     -0.002501
      7.13972      8.34593     12.48744         0.006041      0.000844     -0.003315
      4.35294     10.50392      2.08172         0.004413      0.006415      0.002583
      2.59312      1.45329     12.12686        -0.001832      0.005560     -0.002103
      9.62013      5.59087      2.65944         0.002355     -0.003698      0.008164
      6.79585      6.63685      7.05826         0.004456     -0.001322      0.013944
      7.05932      1.13521      2.52492         0.000170      0.005979     -0.002834
     -2.22576      8.96306      7.35424        -0.008669      0.001999      0.010169
      2.63554      6.54804     10.56293         0.005877     -0.004829      0.003174
      4.37819      5.45738      2.65090        -0.003075     -0.002365      0.002129
     11.81813      1.12895     12.38929        -0.000860      0.004673     -0.000478
     -4.42936     10.49344      2.07825         0.005333     -0.000560     -0.000548
      9.60331      2.53744      6.63013         0.004061     -0.002289      0.001437
     11.80120      3.20216     14.26584        -0.005096      0.006413      0.003041
     -1.35612     10.97142      9.38246         0.011153      0.004662     -0.006251
     -1.28250      5.06533      9.33007         0.004106      0.012553     -0.011841
      4.02821      8.34505      9.79545        -0.001742      0.003092      0.002436
      5.31790      1.42395      4.73178         0.000118      0.006808      0.005905
      4.93203      8.75958      0.39442         0.004903      0.000183     -0.004739
      3.25973      0.20038      0.25536         0.008556      0.009139     -0.001981
     10.51207      4.38836      5.14470         0.009023      0.001103      0.009632
      5.40941      6.57736      4.89867        -0.000462     -0.008139      0.024966
     -3.21073      7.40176      9.10800        -0.002684     -0.008923     -0.000405
      1.63090      4.46404      9.10992         0.000927     -0.009397      0.004839
      3.90602      4.04206      4.64506         0.001753      0.001679     -0.000240
      3.78239     11.47072     14.05993        -0.002680      0.003954     -0.000610
      8.80905      8.63145      0.22686         0.004036     -0.014159     -0.000251
      8.66581      0.60104      4.61706        -0.012877     -0.005165      0.007063
      1.93096     10.35153      9.35157        -0.007457     -0.013869     -0.014524
      2.36713      3.02204     14.09718         0.008656     -0.002771      0.000171
      8.22750      6.23525      4.77116         0.001130      0.000542      0.004718
 -----------------------------------------------------------------------------------
    total drift:                               -0.455403      0.115299      0.208641


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.50801603 eV

  energy  without entropy=    -1001.49469511  energy(sigma->0) =    -1001.50135557
 
 d Force = 0.2638804E-02[ 0.306E-04, 0.525E-02]  d Energy = 0.3075487E-02-0.437E-03
 d Force =-0.1774841E+01[-0.180E+01,-0.175E+01]  d Ewald  =-0.1919738E+01 0.145E+00


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


    POTLOK:  cpu time      2.3978: real time      2.4060


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


 stress matrix after NEB project (eV)
      0.14294     -0.04050      0.02934
     -0.03928     -0.05686      0.02079
      0.02710      0.02251     -0.16793
  FORCES: max atom, RMS     0.029237    0.012259
  FORCE total and by dimension    0.127988    0.025609
  Stress total and by dimension    0.239964    0.167934


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    250.5779: real time    251.2723
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    55850. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       7202. 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):     1553.882
                            User time (sec):     1534.162
                          System time (sec):       19.719
                         Elapsed time (sec):     1558.950
  
                   Maximum memory used (kb):      355016.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1737652
                          Major page faults:            0
                 Voluntary context switches:        26317
