 vasp.6.4.2 20Jul23 (build Aug 17 2023 11:51:49) complex                        
  
 executed on             LinuxIFC date 2024.09.14  05:25:17
 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  0.398  0.273  0.396- 103 1.79  79 2.02  96 2.07  71 2.14   5 2.79
   2  0.118  0.439  0.549-  94 1.59  59 1.61  41 1.62  77 1.67
   3  0.994  0.232  0.095-  56 1.56  74 1.57  92 1.60  38 1.76
   4  0.544  0.653  0.562-  60 1.60  95 1.60  78 1.61  42 1.65
   5  0.496  0.339  0.576-  48 1.76  79 1.79  71 2.00   1 2.79
   6  0.332  0.884  0.772-  57 1.58  75 1.61  39 1.64  93 1.64
   7  0.888  0.559  0.222-  83 1.61  69 1.61  55 1.63 109 1.63
   8  0.669  0.124  0.225-  47 1.59  85 1.59 106 1.61  73 1.72
   9  0.993  0.764  0.908-  72 1.59  80 1.61 105 1.62  46 1.63
  10  0.198  0.981  0.904-  57 1.68  46 1.73  98 1.77  82 1.77
  11  0.760  0.747  0.898-  80 1.66  44 1.77  62 1.77  97 1.78
  12  0.002  0.783  0.125-  69 1.71 105 1.72  90 1.75  45 1.84
  13  0.232  0.244  0.096-  74 1.68 108 1.73  67 1.74  54 1.74
  14  0.999  0.224  0.882-  92 1.70  53 1.73  89 1.74  58 1.76
  15  0.888  0.346  0.233-  56 1.70  83 1.71  47 1.74  99 1.81
  16  0.448  0.133  0.217-  85 1.70  64 1.73  49 1.75  96 1.86
  17  0.322  0.438  0.786-  66 1.70  87 1.72  40 1.73 102 1.75
  18  0.680  0.100  0.435- 106 1.70  70 1.75  91 1.75  43 1.80
  19  0.340  0.889  0.554-  93 1.68  86 1.75  51 1.77  61 1.79
  20  0.675  0.569  0.226-  55 1.68  88 1.72  63 1.78 100 1.81
  21  0.559  0.895  0.783-  75 1.66  68 1.75 107 1.75  50 1.76
  22  0.122  0.671  0.765-  72 1.67  39 1.72  76 1.78 101 1.80
  23  0.887  0.542  0.448- 109 1.67  65 1.75  84 1.78  52 1.78
  24  0.100  0.436  0.775-  76 1.49  58 1.51  40 1.53  94 1.58
  25  0.458  0.118  0.450-  61 1.50  43 1.51  96 1.55  79 1.60
  26  0.667  0.538  0.458- 100 1.50  84 1.51  48 1.57  60 1.57
  27  0.114  0.661  0.539- 101 1.50  86 1.51  65 1.52  41 1.61
  28  0.440  0.366  0.203-  67 1.51  88 1.52  49 1.54 103 1.54
  29  0.545  0.657  0.790-  50 1.51  62 1.51  87 1.51  95 1.59
  30  0.902  0.330  0.455-  99 1.50  91 1.52  52 1.53  59 1.60
  31  0.223  0.017  0.128-  90 1.51  98 1.52  54 1.54  64 1.54
  32  0.335  0.442  0.555- 102 1.49  71 1.53  77 1.55  42 1.56
  33  0.565  0.881  0.555- 107 1.50  70 1.51  51 1.51  78 1.59
  34  0.229  0.213  0.874-  82 1.50 108 1.51  53 1.53  66 1.54
  35  0.769  0.787  0.117-  45 1.50  63 1.51  97 1.52  81 1.64
  36  0.780  0.988  0.878-  89 1.49  44 1.50  68 1.51 104 1.61
  37  0.787  0.014  0.094-  73 1.50  38 1.51  81 1.56 104 1.56
  38  0.912  0.083  0.093-  37 1.51   3 1.76
  39  0.265  0.746  0.757-   6 1.64  22 1.72
  40  0.207  0.452  0.820-  24 1.53  17 1.73
  41  0.141  0.560  0.508-  27 1.61   2 1.62
  42  0.420  0.564  0.522-  32 1.56   4 1.65
  43  0.575  0.141  0.468-  25 1.51  18 1.80
  44  0.788  0.882  0.857-  36 1.50  11 1.77
  45  0.891  0.824  0.121-  35 1.50  12 1.84
  46  0.054  0.902  0.909-   9 1.63  10 1.73
  47  0.746  0.256  0.240-   8 1.59  15 1.74
  48  0.580  0.411  0.477-  26 1.57   5 1.76
  49  0.465  0.267  0.187-  28 1.54  16 1.75
  50  0.538  0.762  0.822-  29 1.51  21 1.76
  51  0.448  0.855  0.529-  33 1.51  19 1.77
  52  0.876  0.419  0.504-  30 1.53  23 1.78
  53  0.115  0.207  0.864-  34 1.53  14 1.73
  54  0.212  0.123  0.156-  31 1.54  13 1.74
  55  0.774  0.544  0.175-   7 1.63  20 1.68
  56  0.943  0.266  0.183-   3 1.56  15 1.70
  57  0.268  0.923  0.847-   6 1.58  10 1.68
  58  0.004  0.319  0.794-  24 1.51  14 1.76
  59  0.005  0.335  0.511-  30 1.60   2 1.61
  60  0.630  0.612  0.522-  26 1.57   4 1.60
  61  0.369  0.000  0.472-  25 1.50  19 1.79
  62  0.648  0.656  0.824-  29 1.51  11 1.77
  63  0.699  0.708  0.196-  35 1.51  20 1.78
  64  0.320  0.023  0.185-  31 1.54  16 1.73
  65  0.020  0.650  0.477-  27 1.52  23 1.75
  66  0.313  0.309  0.811-  34 1.54  17 1.70
  67  0.352  0.361  0.135-  28 1.51  13 1.74
  68  0.687  0.995  0.828-  36 1.51  21 1.75
  69  0.978  0.691  0.216-   7 1.61  12 1.71
  70  0.654  0.983  0.505-  33 1.51  18 1.75
  71  0.373  0.357  0.519-  32 1.53   5 2.00   1 2.14
  72  0.044  0.718  0.826-   9 1.59  22 1.67
  73  0.722  0.068  0.139-  37 1.50   8 1.72
  74  0.117  0.257  0.111-   3 1.57  13 1.68
  75  0.456  0.924  0.810-   6 1.61  21 1.66
  76  0.074  0.529  0.803-  24 1.49  22 1.78
  77  0.222  0.416  0.510-  32 1.55   2 1.67
  78  0.578  0.775  0.518-  33 1.59   4 1.61
  79  0.434  0.207  0.510-  25 1.60   5 1.79   1 2.02
  80  0.862  0.714  0.887-   9 1.61  11 1.66
  81  0.753  0.899  0.144-  37 1.56  35 1.64
  82  0.227  0.105  0.840-  34 1.50  10 1.77
  83  0.928  0.473  0.178-   7 1.61  15 1.71
  84  0.778  0.563  0.499-  26 1.51  23 1.78
  85  0.549  0.096  0.190-   8 1.59  16 1.70
  86  0.219  0.770  0.517-  27 1.51  19 1.75
  87  0.443  0.552  0.824-  29 1.51  17 1.72
  88  0.543  0.478  0.185-  28 1.52  20 1.72
  89  0.888  0.091  0.858-  36 1.49  14 1.74
  90  0.117  0.912  0.157-  31 1.51  12 1.75
  91  0.807  0.211  0.471-  30 1.52  18 1.75
  92  0.975  0.267  0.992-   3 1.60  14 1.70
  93  0.342  0.939  0.666-   6 1.64  19 1.68
  94  0.121  0.440  0.663-  24 1.58   2 1.59
  95  0.545  0.652  0.677-  29 1.59   4 1.60
  96  0.442  0.152  0.348-  25 1.55  16 1.86   1 2.07
  97  0.718  0.749  0.019-  35 1.52  11 1.78
  98  0.249  0.018  0.021-  31 1.52  10 1.77
  99  0.939  0.358  0.354-  30 1.50  15 1.81
 100  0.663  0.565  0.355-  26 1.50  20 1.81
 101  0.078  0.644  0.643-  27 1.50  22 1.80
 102  0.328  0.444  0.661-  32 1.49  17 1.75
 103  0.396  0.364  0.306-  28 1.54   1 1.79
 104  0.744  0.984  0.989-  37 1.56  36 1.61
 105  0.011  0.731  0.014-   9 1.62  12 1.72
 106  0.666  0.056  0.320-   8 1.61  18 1.70
 107  0.585  0.890  0.660-  33 1.50  21 1.75
 108  0.268  0.241  0.976-  34 1.51  13 1.73
 109  0.856  0.522  0.333-   7 1.63  23 1.67
 
  LATTYP: Found a triclinic cell.
 ALAT       =    13.3832767663
 B/A-ratio  =     1.7636972011
 C/A-ratio  =     1.0458685079
 COS(alpha) =     0.0125083015
 COS(beta)  =     0.0237264959
 COS(gamma) =     0.8598724583
  
  Lattice vectors:
  
 A1 = (  -6.5822175161,  11.6517397575,  -0.1531998643)
 A2 = (   0.5085387959,  23.5981809665,  -0.1353318285)
 A3 = (  -0.1749071247,   0.0986301410, -13.9957073202)


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 :    2256.4078

  direct lattice vectors                    reciprocal lattice vectors
    13.672973828  0.294701451  0.171067900     0.072264964  0.040815314 -0.000615477
    -6.582217516 11.651739758 -0.153199864    -0.001835407  0.084795407  0.000620505
     0.174907125 -0.098630141 13.995707320    -0.000903377  0.000429307  0.071464795

  length of vectors
    13.677219252 13.383276766 13.997147702     0.082996950  0.084817538  0.071471794

  position of ions in fractional coordinates (direct lattice)
     0.398382361  0.273328196  0.396336372
     0.118114901  0.439100758  0.549213365
     0.993652766  0.231733032  0.095381044
     0.544091340  0.653174134  0.562157092
     0.495506331  0.338910500  0.575640884
     0.332016080  0.883997940  0.772248884
     0.888018992  0.559352817  0.221517093
     0.669157388  0.123543547  0.225163178
     0.992816575  0.763810723  0.908036607
     0.197583453  0.981419211  0.904218572
     0.759776971  0.746828814  0.898115849
     0.001933326  0.783422994  0.125490253
     0.232324396  0.243651939  0.095599729
     0.998949724  0.224490444  0.882209215
     0.887818266  0.346437572  0.233187168
     0.447986416  0.132655115  0.216848152
     0.322025775  0.437555536  0.786090617
     0.679709690  0.100097172  0.435436237
     0.339852579  0.889167718  0.554417478
     0.674546514  0.569113651  0.225920997
     0.558796630  0.895234841  0.783243501
     0.122086534  0.671460460  0.764883770
     0.887158887  0.542342738  0.448446341
     0.099548095  0.435863944  0.774628447
     0.457905218  0.118296588  0.449770310
     0.666952519  0.537814657  0.457781449
     0.113841160  0.661066509  0.539331071
     0.439601913  0.366301762  0.202920819
     0.544579615  0.657003875  0.790370701
     0.901775882  0.330080977  0.455366478
     0.222691952  0.016744119  0.127876848
     0.334658063  0.442350185  0.554693565
     0.564928221  0.881205895  0.554853476
     0.229136978  0.213030365  0.874139419
     0.768838927  0.787236112  0.117380708
     0.780291616  0.988454028  0.878137939
     0.786741052  0.013814781  0.093884649
     0.911634636  0.083306711  0.093321452
     0.264699905  0.745979811  0.757257721
     0.206759744  0.452157243  0.819761552
     0.141288221  0.560393572  0.508437270
     0.419818663  0.564424887  0.522069297
     0.575081833  0.140501214  0.467642202
     0.787913184  0.881725732  0.856951565
     0.890647247  0.823709120  0.120597662
     0.054378382  0.902256659  0.908653683
     0.745630147  0.255994681  0.239530715
     0.579551026  0.411498642  0.477243726
     0.465300693  0.266530052  0.186966301
     0.537731907  0.761956331  0.821645389
     0.448452706  0.855191655  0.528798472
     0.875955402  0.418721259  0.503910028
     0.115244045  0.206872353  0.864371512
     0.212085282  0.123029218  0.156209327
     0.773583058  0.543555637  0.174984252
     0.942765195  0.266475995  0.182774291
     0.268144386  0.922947072  0.847119194
     0.004400408  0.319077634  0.794172318
     0.004643787  0.334714578  0.510677639
     0.629908087  0.612111540  0.521717608
     0.369165693  0.000270273  0.472110679
     0.648068201  0.656397950  0.824072036
     0.699054054  0.707506292  0.195511853
     0.320354874  0.022719821  0.184803142
     0.020265320  0.649964767  0.476767961
     0.312996066  0.309490579  0.810731840
     0.352468767  0.360522163  0.135095579
     0.687270429  0.994616524  0.827951505
     0.978174623  0.691208819  0.216109925
     0.654432539  0.983090022  0.504940064
     0.372502707  0.356885444  0.518620762
     0.044057908  0.717567214  0.825552256
     0.721943489  0.067586498  0.139227139
     0.116540710  0.256577918  0.110744806
     0.455808866  0.924284314  0.809787182
     0.074141176  0.529420967  0.802744010
     0.222214112  0.416023288  0.510410271
     0.578373375  0.775238059  0.517940026
     0.434124889  0.207324918  0.510480404
     0.862437022  0.713802689  0.886660581
     0.753430373  0.899047786  0.143533132
     0.227150107  0.104744423  0.839807296
     0.928470359  0.472801043  0.177701099
     0.777506106  0.563368203  0.498546396
     0.548721071  0.095728169  0.190171312
     0.218560236  0.769742325  0.517132245
     0.442981282  0.551636038  0.823683965
     0.543425778  0.477883014  0.185456967
     0.888151796  0.091191902  0.858292949
     0.117392103  0.912001439  0.156685975
     0.807372357  0.211135304  0.471435366
     0.974897578  0.266844558  0.991761608
     0.342177613  0.938653588  0.666488319
     0.121398449  0.440052291  0.662949310
     0.545179010  0.651945348  0.676656791
     0.441977998  0.152108729  0.348182309
     0.717915905  0.748906474  0.019128495
     0.248767043  0.018386274  0.021439516
     0.938976487  0.358085374  0.353524576
     0.663306458  0.564681409  0.355035377
     0.078215574  0.644482167  0.642599286
     0.327621421  0.443803307  0.661025663
     0.395572903  0.364187657  0.305899048
     0.744285481  0.984216558  0.989142161
     0.011024244  0.731069812  0.014402881
     0.665744940  0.055862601  0.319609647
     0.585157310  0.889871762  0.660461656
     0.267951147  0.241236510  0.976271765
     0.856199001  0.521662172  0.332781413

  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)
     0.072264964  0.040815314 -0.000615477     1.000000000 -0.000000000  0.000000000
    -0.001835407  0.084795407  0.000620505    -0.000000000  1.000000000 -0.000000000
    -0.000903377  0.000429307  0.071464795     0.000000000 -0.000000000  1.000000000

  Length of vectors
     0.082996950  0.084817538  0.071471794

  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 = 564480
   max r-space proj   IRMAX =   2605   max aug-charges    IRDMAX=   9423
   dimension x,y,z NGX =    84 NGY =   80 NGZ =   84
   dimension x,y,z NGXF=   168 NGYF=  160 NGZF=  168
   support grid    NGXF=   168 NGYF=  160 NGZF=  168
   ions per type =               1   8  14  14  72
   NGX,Y,Z   is equivalent  to a cutoff of  10.21,  9.94,  9.98 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  20.42, 19.88, 19.95 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.  27.32 26.73 27.96*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=  -0.427E-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.               =      20.70       139.70
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.144512  2.162814 17.822383  1.309908
  Thomas-Fermi vector in A             =   2.281204
 
 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 :     2256.41
      direct lattice vectors                 reciprocal lattice vectors
    13.672973828  0.294701451  0.171067900     0.072264964  0.040815314 -0.000615477
    -6.582217516 11.651739758 -0.153199864    -0.001835407  0.084795407  0.000620505
     0.174907125 -0.098630141 13.995707320    -0.000903377  0.000429307  0.071464795

  length of vectors
    13.677219252 13.383276766 13.997147702     0.082996950  0.084817538  0.071471794


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      600.00
  volume of cell :     2258.35
      direct lattice vectors                 reciprocal lattice vectors
    13.676065944  0.296026448  0.170240530     0.072244886  0.040801118 -0.000611111
    -6.582601423 11.653259805 -0.152615923    -0.001842813  0.084780045  0.000618553
     0.174000449 -0.098376165 14.002009261    -0.000898460  0.000427994  0.071432494

  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) 
   0.39838236  0.27332820  0.39633637
   0.11811490  0.43910076  0.54921337
   0.99365277  0.23173303  0.09538104
   0.54409134  0.65317413  0.56215709
   0.49550633  0.33891050  0.57564088
   0.33201608  0.88399794  0.77224888
   0.88801899  0.55935282  0.22151709
   0.66915739  0.12354355  0.22516318
   0.99281658  0.76381072  0.90803661
   0.19758345  0.98141921  0.90421857
   0.75977697  0.74682881  0.89811585
   0.00193333  0.78342299  0.12549025
   0.23232440  0.24365194  0.09559973
   0.99894972  0.22449044  0.88220922
   0.88781827  0.34643757  0.23318717
   0.44798642  0.13265512  0.21684815
   0.32202578  0.43755554  0.78609062
   0.67970969  0.10009717  0.43543624
   0.33985258  0.88916772  0.55441748
   0.67454651  0.56911365  0.22592100
   0.55879663  0.89523484  0.78324350
   0.12208653  0.67146046  0.76488377
   0.88715889  0.54234274  0.44844634
   0.09954810  0.43586394  0.77462845
   0.45790522  0.11829659  0.44977031
   0.66695252  0.53781466  0.45778145
   0.11384116  0.66106651  0.53933107
   0.43960191  0.36630176  0.20292082
   0.54457961  0.65700387  0.79037070
   0.90177588  0.33008098  0.45536648
   0.22269195  0.01674412  0.12787685
   0.33465806  0.44235018  0.55469356
   0.56492822  0.88120590  0.55485348
   0.22913698  0.21303036  0.87413942
   0.76883893  0.78723611  0.11738071
   0.78029162  0.98845403  0.87813794
   0.78674105  0.01381478  0.09388465
   0.91163464  0.08330671  0.09332145
   0.26469991  0.74597981  0.75725772
   0.20675974  0.45215724  0.81976155
   0.14128822  0.56039357  0.50843727
   0.41981866  0.56442489  0.52206930
   0.57508183  0.14050121  0.46764220
   0.78791318  0.88172573  0.85695156
   0.89064725  0.82370912  0.12059766
   0.05437838  0.90225666  0.90865368
   0.74563015  0.25599468  0.23953071
   0.57955103  0.41149864  0.47724373
   0.46530069  0.26653005  0.18696630
   0.53773191  0.76195633  0.82164539
   0.44845271  0.85519165  0.52879847
   0.87595540  0.41872126  0.50391003
   0.11524405  0.20687235  0.86437151
   0.21208528  0.12302922  0.15620933
   0.77358306  0.54355564  0.17498425
   0.94276520  0.26647600  0.18277429
   0.26814439  0.92294707  0.84711919
   0.00440041  0.31907763  0.79417232
   0.00464379  0.33471458  0.51067764
   0.62990809  0.61211154  0.52171761
   0.36916569  0.00027027  0.47211068
   0.64806820  0.65639795  0.82407204
   0.69905405  0.70750629  0.19551185
   0.32035487  0.02271982  0.18480314
   0.02026532  0.64996477  0.47676796
   0.31299607  0.30949058  0.81073184
   0.35246877  0.36052216  0.13509558
   0.68727043  0.99461652  0.82795150
   0.97817462  0.69120882  0.21610993
   0.65443254  0.98309002  0.50494006
   0.37250271  0.35688544  0.51862076
   0.04405791  0.71756721  0.82555226
   0.72194349  0.06758650  0.13922714
   0.11654071  0.25657792  0.11074481
   0.45580887  0.92428431  0.80978718
   0.07414118  0.52942097  0.80274401
   0.22221411  0.41602329  0.51041027
   0.57837338  0.77523806  0.51794003
   0.43412489  0.20732492  0.51048040
   0.86243702  0.71380269  0.88666058
   0.75343037  0.89904779  0.14353313
   0.22715011  0.10474442  0.83980730
   0.92847036  0.47280104  0.17770110
   0.77750611  0.56336820  0.49854640
   0.54872107  0.09572817  0.19017131
   0.21856024  0.76974233  0.51713225
   0.44298128  0.55163604  0.82368397
   0.54342578  0.47788301  0.18545697
   0.88815180  0.09119190  0.85829295
   0.11739210  0.91200144  0.15668597
   0.80737236  0.21113530  0.47143537
   0.97489758  0.26684456  0.99176161
   0.34217761  0.93865359  0.66648832
   0.12139845  0.44005229  0.66294931
   0.54517901  0.65194535  0.67665679
   0.44197800  0.15210873  0.34818231
   0.71791591  0.74890647  0.01912849
   0.24876704  0.01838627  0.02143952
   0.93897649  0.35808537  0.35352458
   0.66330646  0.56468141  0.35503538
   0.07821557  0.64448217  0.64259929
   0.32762142  0.44380331  0.66102566
   0.39557290  0.36418766  0.30589905
   0.74428548  0.98421656  0.98914216
   0.01102424  0.73106981  0.01440288
   0.66574494  0.05586260  0.31960965
   0.58515731  0.88987176  0.66046166
   0.26795115  0.24123651  0.97627176
   0.85619900  0.52166217  0.33278141
 
 position of ions in cartesian coordinates  (Angst):
   3.71728802  3.26306215  5.57328446
  -1.17921343  5.09692740  7.63956500
  12.07755386  2.98351645  1.46940580
   3.23833771  7.71551390  7.86079650
   4.64494616  4.03814785  8.08934552
  -1.14394772 10.32179254 10.72953828
   8.49882345  6.75728568  3.16650717
   8.37556360  1.61449103  3.24686243
   8.70600880  9.10274847 12.76143793
  -3.60020707 11.40428616 12.53862539
   5.62970780  8.83718107 12.58532594
  -5.10827710  9.11643348  1.63663529
   1.58951640  2.89800630  1.34040163
  12.33527318  2.82308374 12.48363830
   9.89957456  4.27524248  3.36242237
   5.29007001  1.65629736  3.09125662
   1.66045713  5.11565247 10.98994902
   8.71095234  1.32367050  6.19517976
  -1.10892834 10.40582362  7.68138224
   5.51654218  6.80767137  3.19012927
   1.88477611 10.51847015 10.92048911
  -2.61662920  7.78422102 10.62310681
   8.63871884  6.53645313  6.34500132
  -1.37234475  5.03150850 10.79172822
   5.56094022  1.46894548  6.35506348
   5.65928052  6.41787724  6.43867621
  -2.70040351  7.68292978  7.46651909
   3.63507988  4.37759002  2.85910479
   3.25972188  7.73777220 11.05430420
  10.23694009  4.06685944  6.47687250
   2.95701437  0.24811324  1.82525718
   1.76114566  5.19806395  7.75281005
   2.02100773 10.37934166  7.72720732
   1.88366491  2.46348488 12.24076123
   5.35108593  9.38767098  1.65374523
   4.31628001 11.66055130 12.27221341
  10.68257901  0.38356011  1.44645178
  11.93273622  1.23012386  1.44928858
  -1.15851673  8.69528163 10.52935509
  -0.00579461  5.24849772 11.43924228
  -1.66787293  6.52105067  7.05425688
   2.11631586  6.64876130  7.29207676
   7.02006326  1.76043741  6.62183666
   5.11929272 10.42131667 11.99334968
   6.77705729  9.84822477  1.71401861
  -5.03640538 10.43926453 12.58832780
   8.55186444  3.17889674  3.44073681
   5.29908577  4.91839899  6.71546456
   4.64038716  3.22422308  2.65549127
   2.48074361  8.95554825 11.47476545
   0.59511524 10.04447480  7.34660926
   9.30893833  5.08727576  7.13827708
   0.36523472  2.35913233 12.08551244
   2.11735357  1.48059932  2.20369294
   7.02998547  6.54408615  2.49809095
  11.16836940  3.36471617  2.67850826
  -2.26054003 10.74941014 11.76050783
  -1.90116533  3.64077704 11.06687344
  -2.05034862  3.85100748  7.09681094
   4.67491762  7.26634211  7.31578859
   5.12838938  0.06537848  6.67063388
   4.68460154  7.75788639 11.54377461
   4.93538389  8.43040808  2.74752251
   4.26298039  0.34090733  2.63777245
  -3.91773217  7.53216885  6.57659708
   2.38425548  3.61838148 11.35289521
   2.46989010  4.29125899  1.89582233
   2.99506289 11.70989152 11.55296173
   8.86266839  8.32073981  3.08605245
   2.56544423 11.59776901  7.02833650
   2.83483261  4.21696177  7.26751284
  -3.97638590  8.29246603 11.45179344
   9.45059721  0.98652609  2.06172940
  -0.07602354  3.01300107  1.53058057
   0.29005984 10.82397840 11.26991843
  -2.33062796  6.11135009 11.16654617
   0.38924636  4.86254006  7.11783176
   2.89588990  9.15223509  7.22911177
   4.66040720  2.49328447  7.18703701
   7.24875752  8.48375316 12.44762280
   4.40901065 10.68335117  2.00000146
   2.56325517  1.20456592 11.77650838
   9.61395279  5.76504959  2.57345100
   7.00980791  6.74418016  7.02420785
   6.90580753  1.25835199  2.74078504
  -1.98779291  8.98224245  7.15709577
   2.56995128  6.47682671 11.51930901
   4.31715424  5.71002524  2.61535252
  11.69355287  1.23963038 12.15038059
  -4.37048721 10.64554509  2.07329457
   9.73190002  2.65152969  6.70384100
  11.74678632  3.29868949 14.00629832
  -1.38326299 10.97205174  9.24270945
  -1.12068753  5.09776429  9.23179594
   3.28132434  7.69022382  9.46367510
   5.10284042  1.86824161  4.92536290
   4.88992578  8.93574755  0.27579681
   3.28411273  0.28542951  0.33980047
  10.54343908  4.41416714  5.05359660
   5.41461419  6.73998101  4.99593256
  -3.06028712  7.46900907  8.90827713
   1.67396731  5.20243409  9.23957661
   3.06499949  4.32982484  4.29314987
   3.87127645 11.58961798 13.82028569
  -4.65880716  8.52006350  0.09146460
   8.79091536  0.81556935  4.57849252
   2.25903053 10.47585947  9.20740143
   2.24657473  2.79350081 13.67249433
   8.33129848  6.29777269  4.72406085
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:   75323

 maximum and minimum number of plane-waves per node :      1887     1878

 maximum number of plane-waves:     75323
 maximum index in each direction: 
   IXMAX=   27   IYMAX=   26   IZMAX=   27
   IXMIN=  -27   IYMIN=  -26   IZMIN=  -27


 real space projection operators:
  total allocation   :      42425.15 KBytes
  max/ min on nodes  :       1610.73        926.62


 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    54813. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6753. kBytes
   fftplans  :       1525. kBytes
   grid      :       6169. kBytes
   one-center:        484. kBytes
   wavefun   :       9882. kBytes
 
     INWAV:  cpu time      3.0139: real time      3.0295
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 55   NGY = 53   NGZ = 55
  (NGX  =168   NGY  =160   NGZ  =168)
  gives a total of 160325 points

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


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


 Maximum index for non-local projection operator          383
 Maximum index for augmentation-charges          336 (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      0.5293: real time      0.5315
    SETDIJ:  cpu time      1.8009: real time      1.8053
    TRIAL :  cpu time      2.9667: real time      2.9777
    CORREC:  cpu time      0.0010: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.3060: real time      5.3241

 eigenvalue-minimisations  :  3270
 total energy-change (2. order) :-0.1001200E+04  (-0.1642285E-03)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9749676 magnetization      -0.5510200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.31266195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.94203906
  PAW double counting   =     84650.21413987   -92085.68486019
  entropy T*S    EENTRO =        -0.01404729
  eigenvalues    EBANDS =    -21667.21492919
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19969763 eV

  energy without entropy =    -1001.18565034  energy(sigma->0) =    -1001.19267398


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




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


    TRIAL :  cpu time      2.7589: real time      2.7655
    CORREC:  cpu time      0.0008: real time      0.0008
    --------------------------------------------
      LOOP:  cpu time      2.7617: real time      2.7684

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.7724631E-04  (-0.7724570E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9749676 magnetization      -0.5510200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.31266195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.94203906
  PAW double counting   =     84650.21413987   -92085.68486019
  entropy T*S    EENTRO =        -0.01404741
  eigenvalues    EBANDS =    -21667.21500631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19977487 eV

  energy without entropy =    -1001.18572746  energy(sigma->0) =    -1001.19275117


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




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


    TRIAL :  cpu time      3.3983: real time      3.4064
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3999: real time      3.4083

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.7731462E-05  (-0.7731380E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9749676 magnetization      -0.5510200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.31266195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.94203906
  PAW double counting   =     84650.21413987   -92085.68486019
  entropy T*S    EENTRO =        -0.01404742
  eigenvalues    EBANDS =    -21667.21501403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19978260 eV

  energy without entropy =    -1001.18573518  energy(sigma->0) =    -1001.19275889


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




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


    TRIAL :  cpu time      3.1134: real time      3.1208
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1152: real time      3.1226

 eigenvalue-minimisations  :  3580
 total energy-change (2. order) :-0.1132707E-05  (-0.1133660E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9749676 magnetization      -0.5510200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.31266195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.94203906
  PAW double counting   =     84650.21413987   -92085.68486019
  entropy T*S    EENTRO =        -0.01404742
  eigenvalues    EBANDS =    -21667.21501516
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19978374 eV

  energy without entropy =    -1001.18573631  energy(sigma->0) =    -1001.19276002


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




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


    TRIAL :  cpu time      2.4498: real time      2.4556
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1382: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time      2.5896: real time      2.5961

 eigenvalue-minimisations  :  2470
 total energy-change (2. order) :-0.2150337E-06  (-0.2144449E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9577730 magnetization      -0.5837230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.31266195
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.94203906
  PAW double counting   =     84650.21413987   -92085.68486019
  entropy T*S    EENTRO =        -0.01404742
  eigenvalues    EBANDS =    -21667.21501538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19978395 eV

  energy without entropy =    -1001.18573653  energy(sigma->0) =    -1001.19276024


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




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


    POTLOK:  cpu time      0.4254: real time      0.4264
    SETDIJ:  cpu time      1.7889: real time      1.7932
    TRIAL :  cpu time      1.7721: real time      1.7778
    CORREC:  cpu time      3.1678: real time      3.1762
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.2950: real time      7.3148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7960398E-01  (-0.5557003E-01)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      164.0124244 magnetization      -0.5704711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64348.65139902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.62519444
  PAW double counting   =     84621.97639118   -92055.74069111
  entropy T*S    EENTRO =        -0.01723647
  eigenvalues    EBANDS =    -21687.18625010
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.12017997 eV

  energy without entropy =    -1001.10294351  energy(sigma->0) =    -1001.11156174


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




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


    POTLOK:  cpu time      0.4275: real time      0.4285
    SETDIJ:  cpu time      1.8596: real time      1.8640
    TRIAL :  cpu time      1.8072: real time      1.8117
    CORREC:  cpu time      3.2584: real time      3.2664
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4930: real time      7.5117

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5309280E-01  (-0.2536069E-01)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9953634 magnetization      -0.5513604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64364.55200634
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.04000422
  PAW double counting   =     84641.70741500   -92080.65175996
  entropy T*S    EENTRO =        -0.02032870
  eigenvalues    EBANDS =    -21666.57031128
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.17327277 eV

  energy without entropy =    -1001.15294407  energy(sigma->0) =    -1001.16310842


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




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


    POTLOK:  cpu time      0.4276: real time      0.4286
    SETDIJ:  cpu time      1.8698: real time      1.8742
    TRIAL :  cpu time      1.7819: real time      1.7864
    CORREC:  cpu time      3.1814: real time      3.1892
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.4067: real time      7.4248

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2382244E-01  (-0.1150990E-02)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9873342 magnetization      -0.5515631

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64368.86968161
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.96806768
  PAW double counting   =     84651.17544493   -92087.91976339
  entropy T*S    EENTRO =        -0.02016814
  eigenvalues    EBANDS =    -21664.40145618
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19709521 eV

  energy without entropy =    -1001.17692707  energy(sigma->0) =    -1001.18701114


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




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


    POTLOK:  cpu time      0.4451: real time      0.4461
    SETDIJ:  cpu time      1.8680: real time      1.8725
    TRIAL :  cpu time      1.8133: real time      1.8178
    CORREC:  cpu time      3.2152: real time      3.2231
    CHARGE:  cpu time      0.1702: real time      0.1706
    --------------------------------------------
      LOOP:  cpu time      7.5125: real time      7.5313

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1147808E-02  (-0.4021962E-03)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9863046 magnetization      -0.5525227

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.05252976
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91258416
  PAW double counting   =     84649.07306589   -92085.02225459
  entropy T*S    EENTRO =        -0.01986293
  eigenvalues    EBANDS =    -21666.95956264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19824302 eV

  energy without entropy =    -1001.17838009  energy(sigma->0) =    -1001.18831155


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




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


    POTLOK:  cpu time      0.4314: real time      0.4324
    SETDIJ:  cpu time      1.8741: real time      1.8785
    TRIAL :  cpu time      1.7389: real time      1.7433
    CORREC:  cpu time      3.1537: real time      3.1615
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3377: real time      7.3559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3948371E-03  (-0.1051144E-03)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9884706 magnetization      -0.5525770

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.13241667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.90527944
  PAW double counting   =     84647.46546431   -92083.34728261
  entropy T*S    EENTRO =        -0.01982065
  eigenvalues    EBANDS =    -21667.94044144
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19863786 eV

  energy without entropy =    -1001.17881720  energy(sigma->0) =    -1001.18872753


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




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


    POTLOK:  cpu time      0.4279: real time      0.4290
    SETDIJ:  cpu time      1.8722: real time      1.8766
    TRIAL :  cpu time      1.7628: real time      1.7672
    CORREC:  cpu time      3.1896: real time      3.1975
    CHARGE:  cpu time      0.1386: real time      0.1389
    --------------------------------------------
      LOOP:  cpu time      7.3920: real time      7.4103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1042278E-03  (-0.1967857E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9890651 magnetization      -0.5524853

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.44287387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92168925
  PAW double counting   =     84647.60072725   -92083.70496033
  entropy T*S    EENTRO =        -0.01985018
  eigenvalues    EBANDS =    -21667.42412579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19874208 eV

  energy without entropy =    -1001.17889190  energy(sigma->0) =    -1001.18881699


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




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


    POTLOK:  cpu time      0.4265: real time      0.4275
    SETDIJ:  cpu time      1.8719: real time      1.8763
    TRIAL :  cpu time      1.8730: real time      1.8776
    CORREC:  cpu time      3.2724: real time      3.2804
    CHARGE:  cpu time      0.1433: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time      7.5882: real time      7.6068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2163014E-04  (-0.3420554E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882842 magnetization      -0.5524712

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.66073546
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92732967
  PAW double counting   =     84647.82107907   -92083.98136642
  entropy T*S    EENTRO =        -0.01988706
  eigenvalues    EBANDS =    -21667.15584246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19876371 eV

  energy without entropy =    -1001.17887665  energy(sigma->0) =    -1001.18882018


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




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


    POTLOK:  cpu time      0.4296: real time      0.4306
    SETDIJ:  cpu time      1.8805: real time      1.8850
    TRIAL :  cpu time      1.7702: real time      1.7746
    CORREC:  cpu time      3.2097: real time      3.2176
    CHARGE:  cpu time      0.1451: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4363: real time      7.4546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3074217E-04  (-0.1493165E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9876636 magnetization      -0.5524410

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.71336411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92533272
  PAW double counting   =     84647.82667798   -92083.90072807
  entropy T*S    EENTRO =        -0.01989350
  eigenvalues    EBANDS =    -21667.18744796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19879446 eV

  energy without entropy =    -1001.17890095  energy(sigma->0) =    -1001.18884770


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




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


    POTLOK:  cpu time      0.4266: real time      0.4276
    SETDIJ:  cpu time      1.8655: real time      1.8700
    TRIAL :  cpu time      1.7255: real time      1.7298
    CORREC:  cpu time      3.1750: real time      3.1827
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.3324: real time      7.3504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1588873E-04  (-0.1153000E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9878419 magnetization      -0.5522899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.67150377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92368185
  PAW double counting   =     84647.66434721   -92083.66354522
  entropy T*S    EENTRO =        -0.01990780
  eigenvalues    EBANDS =    -21667.30251896
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19881034 eV

  energy without entropy =    -1001.17890254  energy(sigma->0) =    -1001.18885644


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




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


    POTLOK:  cpu time      0.4315: real time      0.4325
    SETDIJ:  cpu time      1.8707: real time      1.8752
    TRIAL :  cpu time      1.7537: real time      1.7581
    CORREC:  cpu time      3.1814: real time      3.1892
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3778: real time      7.3963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1370881E-04  (-0.3831093E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9881182 magnetization      -0.5522169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.76080319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92683290
  PAW double counting   =     84647.66913919   -92083.67256981
  entropy T*S    EENTRO =        -0.01991165
  eigenvalues    EBANDS =    -21667.21213740
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19882405 eV

  energy without entropy =    -1001.17891241  energy(sigma->0) =    -1001.18886823


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




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


    POTLOK:  cpu time      0.4264: real time      0.4274
    SETDIJ:  cpu time      1.8686: real time      1.8730
    TRIAL :  cpu time      1.6891: real time      1.6933
    CORREC:  cpu time      3.1599: real time      3.1676
    CHARGE:  cpu time      0.1389: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.2839: real time      7.3020

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4247922E-05  (-0.1873772E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9881918 magnetization      -0.5521870

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.81479279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92889495
  PAW double counting   =     84647.71288785   -92083.74076478
  entropy T*S    EENTRO =        -0.01990802
  eigenvalues    EBANDS =    -21667.13576395
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19882830 eV

  energy without entropy =    -1001.17892028  energy(sigma->0) =    -1001.18887429


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




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


    POTLOK:  cpu time      0.4280: real time      0.4290
    SETDIJ:  cpu time      1.8862: real time      1.8906
    TRIAL :  cpu time      1.7624: real time      1.7668
    CORREC:  cpu time      3.2705: real time      3.2785
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4873: real time      7.5058

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2454603E-05  (-0.8328701E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882365 magnetization      -0.5521549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.81566220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92948362
  PAW double counting   =     84647.69196062   -92083.72491067
  entropy T*S    EENTRO =        -0.01990857
  eigenvalues    EBANDS =    -21667.13041616
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883076 eV

  energy without entropy =    -1001.17892218  energy(sigma->0) =    -1001.18887647


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




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


    POTLOK:  cpu time      0.4283: real time      0.4293
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.8090: real time      1.8135
    CORREC:  cpu time      3.1738: real time      3.1816
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4209: real time      7.4392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1080465E-05  (-0.6603045E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882617 magnetization      -0.5521287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.82427361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92991595
  PAW double counting   =     84647.69087259   -92083.72638592
  entropy T*S    EENTRO =        -0.01990940
  eigenvalues    EBANDS =    -21667.11967432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883184 eV

  energy without entropy =    -1001.17892243  energy(sigma->0) =    -1001.18887713


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




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


    POTLOK:  cpu time      0.4292: real time      0.4302
    SETDIJ:  cpu time      1.8676: real time      1.8720
    TRIAL :  cpu time      1.7919: real time      1.7963
    CORREC:  cpu time      3.2004: real time      3.2102
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4295: real time      7.4496

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8697243E-06  (-0.5991083E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882814 magnetization      -0.5521049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.83114100
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93022441
  PAW double counting   =     84647.68982219   -92083.72622425
  entropy T*S    EENTRO =        -0.01991063
  eigenvalues    EBANDS =    -21667.11222670
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883271 eV

  energy without entropy =    -1001.17892208  energy(sigma->0) =    -1001.18887739


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




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


    POTLOK:  cpu time      0.4307: real time      0.4319
    SETDIJ:  cpu time      1.8726: real time      1.8771
    TRIAL :  cpu time      1.8758: real time      1.8808
    CORREC:  cpu time      3.3010: real time      3.3097
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.6204: real time      7.6403

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8070492E-06  (-0.6177872E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882973 magnetization      -0.5520820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.83868627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93051043
  PAW double counting   =     84647.69068871   -92083.72757148
  entropy T*S    EENTRO =        -0.01991208
  eigenvalues    EBANDS =    -21667.10448632
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883351 eV

  energy without entropy =    -1001.17892143  energy(sigma->0) =    -1001.18887747


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




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


    POTLOK:  cpu time      0.4305: real time      0.4315
    SETDIJ:  cpu time      1.8840: real time      1.8888
    TRIAL :  cpu time      1.7679: real time      1.7726
    CORREC:  cpu time      3.2334: real time      3.2417
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.4637: real time      7.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8780335E-06  (-0.6788343E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9883110 magnetization      -0.5520586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.84670997
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93079354
  PAW double counting   =     84647.69212950   -92083.72913324
  entropy T*S    EENTRO =        -0.01991384
  eigenvalues    EBANDS =    -21667.09662420
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883439 eV

  energy without entropy =    -1001.17892055  energy(sigma->0) =    -1001.18887747


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




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


    POTLOK:  cpu time      0.4280: real time      0.4292
    SETDIJ:  cpu time      1.8820: real time      1.8868
    TRIAL :  cpu time      1.7978: real time      1.8024
    CORREC:  cpu time      3.1626: real time      3.1709
    CHARGE:  cpu time      0.1404: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.4117: real time      7.4312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023320E-05  (-0.8042258E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9883222 magnetization      -0.5520329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.85579464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93109736
  PAW double counting   =     84647.69430918   -92083.73118098
  entropy T*S    EENTRO =        -0.01991606
  eigenvalues    EBANDS =    -21667.08797455
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883541 eV

  energy without entropy =    -1001.17891935  energy(sigma->0) =    -1001.18887738


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




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


    POTLOK:  cpu time      0.4283: real time      0.4293
    SETDIJ:  cpu time      1.8792: real time      1.8840
    TRIAL :  cpu time      1.7491: real time      1.7537
    CORREC:  cpu time      3.2196: real time      3.2280
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4162: real time      7.4357

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1292050E-05  (-0.1146517E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9883303 magnetization      -0.5519982

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.86662545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93144817
  PAW double counting   =     84647.69722164   -92083.73365492
  entropy T*S    EENTRO =        -0.01991943
  eigenvalues    EBANDS =    -21667.07793214
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883671 eV

  energy without entropy =    -1001.17891728  energy(sigma->0) =    -1001.18887699


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




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


    POTLOK:  cpu time      0.4312: real time      0.4324
    SETDIJ:  cpu time      1.8755: real time      1.8800
    TRIAL :  cpu time      1.6935: real time      1.6980
    CORREC:  cpu time     12.8075: real time     12.8406
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time     16.9577: real time     17.0018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1997803E-05  ( 0.9595021E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9883212 magnetization      -0.5519452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.88213550
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93194159
  PAW double counting   =     84647.70153726   -92083.73698591
  entropy T*S    EENTRO =        -0.01992501
  eigenvalues    EBANDS =    -21667.06389877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19883870 eV

  energy without entropy =    -1001.17891369  energy(sigma->0) =    -1001.18887620


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




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


    POTLOK:  cpu time      0.4569: real time      0.4581
    SETDIJ:  cpu time      1.8633: real time      1.8678
    TRIAL :  cpu time      1.7004: real time      1.7050
    CORREC:  cpu time      2.6769: real time      2.6836
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      6.8377: real time      6.8554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3520749E-05  ( 0.6190526E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9883124 magnetization      -0.5519328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.90534958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93267881
  PAW double counting   =     84647.70674635   -92083.73973082
  entropy T*S    EENTRO =        -0.01992633
  eigenvalues    EBANDS =    -21667.04388402
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884222 eV

  energy without entropy =    -1001.17891589  energy(sigma->0) =    -1001.18887906


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




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


    POTLOK:  cpu time      0.4301: real time      0.4311
    SETDIJ:  cpu time      1.8690: real time      1.8737
    TRIAL :  cpu time      1.7365: real time      1.7412
    CORREC:  cpu time      2.7219: real time      2.7288
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      6.8981: real time      6.9160

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8552306E-06  ( 0.4464083E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882998 magnetization      -0.5519226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.90990403
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93282361
  PAW double counting   =     84647.70730898   -92083.73957022
  entropy T*S    EENTRO =        -0.01992746
  eigenvalues    EBANDS =    -21667.04019714
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884308 eV

  energy without entropy =    -1001.17891562  energy(sigma->0) =    -1001.18887935


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




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


    POTLOK:  cpu time      0.4278: real time      0.4288
    SETDIJ:  cpu time      1.8810: real time      1.8858
    TRIAL :  cpu time      1.8628: real time      1.8677
    CORREC:  cpu time      2.8511: real time      2.8583
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.1623: real time      7.1809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8298957E-06  ( 0.3773293E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882878 magnetization      -0.5519117

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.91338623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93294111
  PAW double counting   =     84647.70679952   -92083.73814452
  entropy T*S    EENTRO =        -0.01992867
  eigenvalues    EBANDS =    -21667.03774839
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884391 eV

  energy without entropy =    -1001.17891524  energy(sigma->0) =    -1001.18887957


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




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


    POTLOK:  cpu time      0.4300: real time      0.4310
    SETDIJ:  cpu time      1.8790: real time      1.8837
    TRIAL :  cpu time      1.7871: real time      1.7919
    CORREC:  cpu time      2.7880: real time      2.7950
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.0246: real time      7.0425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7896597E-06  ( 0.3092367E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882713 magnetization      -0.5519030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.91723600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93306751
  PAW double counting   =     84647.70692234   -92083.73754519
  entropy T*S    EENTRO =        -0.01992968
  eigenvalues    EBANDS =    -21667.03474674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884470 eV

  energy without entropy =    -1001.17891502  energy(sigma->0) =    -1001.18887986


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




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


    POTLOK:  cpu time      0.4273: real time      0.4285
    SETDIJ:  cpu time      1.8815: real time      1.8861
    TRIAL :  cpu time      1.8135: real time      1.8183
    CORREC:  cpu time      2.6821: real time      2.6889
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      6.9441: real time      6.9622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7544877E-06  ( 0.2922552E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882565 magnetization      -0.5518930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.91998047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93316660
  PAW double counting   =     84647.70579864   -92083.73542682
  entropy T*S    EENTRO =        -0.01993082
  eigenvalues    EBANDS =    -21667.03309577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884545 eV

  energy without entropy =    -1001.17891464  energy(sigma->0) =    -1001.18888005


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




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


    POTLOK:  cpu time      0.4329: real time      0.4341
    SETDIJ:  cpu time      1.8713: real time      1.8758
    TRIAL :  cpu time      1.7839: real time      1.7886
    CORREC:  cpu time      2.7528: real time      2.7598
    CHARGE:  cpu time      0.1654: real time      0.1658
    --------------------------------------------
      LOOP:  cpu time      7.0076: real time      7.0255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7073395E-06  ( 0.2564521E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882360 magnetization      -0.5518856

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.92347519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93328581
  PAW double counting   =     84647.70565078   -92083.73455106
  entropy T*S    EENTRO =        -0.01993171
  eigenvalues    EBANDS =    -21667.03044773
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884616 eV

  energy without entropy =    -1001.17891445  energy(sigma->0) =    -1001.18888030


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




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


    POTLOK:  cpu time      0.4664: real time      0.4677
    SETDIJ:  cpu time      1.8831: real time      1.8877
    TRIAL :  cpu time      1.7269: real time      1.7316
    CORREC:  cpu time      2.7263: real time      2.7332
    CHARGE:  cpu time      0.1387: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      6.9426: real time      6.9604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6724731E-06  ( 0.2727150E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9882187 magnetization      -0.5518756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.92561678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93337137
  PAW double counting   =     84647.70391265   -92083.73168413
  entropy T*S    EENTRO =        -0.01993284
  eigenvalues    EBANDS =    -21667.02952029
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884683 eV

  energy without entropy =    -1001.17891399  energy(sigma->0) =    -1001.18888041


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




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


    POTLOK:  cpu time      0.4288: real time      0.4299
    SETDIJ:  cpu time      1.8750: real time      1.8797
    TRIAL :  cpu time      1.8330: real time      1.8379
    CORREC:  cpu time      2.7566: real time      2.7636
    CHARGE:  cpu time      0.1414: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.0360: real time      7.0540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6270711E-06  ( 0.2483724E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9881940 magnetization      -0.5518693

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.92903014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93349115
  PAW double counting   =     84647.70374622   -92083.73079621
  entropy T*S    EENTRO =        -0.01993365
  eigenvalues    EBANDS =    -21667.02694768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884746 eV

  energy without entropy =    -1001.17891381  energy(sigma->0) =    -1001.18888064


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




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


    POTLOK:  cpu time      0.4692: real time      0.4705
    SETDIJ:  cpu time      1.8716: real time      1.8762
    TRIAL :  cpu time      1.7743: real time      1.7790
    CORREC:  cpu time      2.6819: real time      2.6887
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      6.9408: real time      6.9590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6069604E-06  ( 0.3248258E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9881762 magnetization      -0.5518586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.93056431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93356268
  PAW double counting   =     84647.70130062   -92083.72702982
  entropy T*S    EENTRO =        -0.01993482
  eigenvalues    EBANDS =    -21667.02680566
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884807 eV

  energy without entropy =    -1001.17891324  energy(sigma->0) =    -1001.18888066


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




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


    POTLOK:  cpu time      0.4347: real time      0.4359
    SETDIJ:  cpu time      1.8858: real time      1.8904
    TRIAL :  cpu time      1.7309: real time      1.7356
    CORREC:  cpu time      2.7192: real time      2.7260
    CHARGE:  cpu time      0.1467: real time      0.1470
    --------------------------------------------
      LOOP:  cpu time      6.9185: real time      6.9363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5646871E-06  ( 0.3096273E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9881470 magnetization      -0.5518540

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.93431113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93369384
  PAW double counting   =     84647.70152202   -92083.72665567
  entropy T*S    EENTRO =        -0.01993548
  eigenvalues    EBANDS =    -21667.02378493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884863 eV

  energy without entropy =    -1001.17891315  energy(sigma->0) =    -1001.18888089


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




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


    POTLOK:  cpu time      0.4311: real time      0.4321
    SETDIJ:  cpu time      1.8692: real time      1.8739
    TRIAL :  cpu time      1.7248: real time      1.7294
    CORREC:  cpu time      2.7352: real time      2.7421
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      6.9052: real time      6.9229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5622423E-06  ( 0.4964154E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9881323 magnetization      -0.5518414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.93496135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93374307
  PAW double counting   =     84647.69800382   -92083.72153060
  entropy T*S    EENTRO =        -0.01993680
  eigenvalues    EBANDS =    -21667.02479070
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884919 eV

  energy without entropy =    -1001.17891239  energy(sigma->0) =    -1001.18888079


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




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


    POTLOK:  cpu time      0.4465: real time      0.4476
    SETDIJ:  cpu time      1.9477: real time      1.9526
    TRIAL :  cpu time      1.6855: real time      1.6901
    CORREC:  cpu time      2.6634: real time      2.6702
    CHARGE:  cpu time      0.1483: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      6.8924: real time      6.9103

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5254842E-06  ( 0.3450542E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9880976 magnetization      -0.5518396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.93966891
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93390143
  PAW double counting   =     84647.69939006   -92083.72268370
  entropy T*S    EENTRO =        -0.01993719
  eigenvalues    EBANDS =    -21667.02047386
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884972 eV

  energy without entropy =    -1001.17891253  energy(sigma->0) =    -1001.18888113


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




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


    POTLOK:  cpu time      0.4323: real time      0.4334
    SETDIJ:  cpu time      1.8371: real time      1.8418
    TRIAL :  cpu time      1.8281: real time      1.8330
    CORREC:  cpu time     12.5414: real time     12.5740
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time     16.7791: real time     16.8226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5499605E-06  (-0.1830494E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9880600 magnetization      -0.5517336

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.93863842
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93390473
  PAW double counting   =     84647.69393330   -92083.71513119
  entropy T*S    EENTRO =        -0.01994775
  eigenvalues    EBANDS =    -21667.02360356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885027 eV

  energy without entropy =    -1001.17890252  energy(sigma->0) =    -1001.18887639


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




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


    POTLOK:  cpu time      0.4569: real time      0.4579
    SETDIJ:  cpu time      1.8481: real time      1.8528
    TRIAL :  cpu time      1.6846: real time      1.6891
    CORREC:  cpu time      3.1560: real time      3.1641
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.2855: real time      7.3079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3400550E-05  (-0.6597968E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9879582 magnetization      -0.5517788

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.98278818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93529322
  PAW double counting   =     84647.72026346   -92083.74507316
  entropy T*S    EENTRO =        -0.01994373
  eigenvalues    EBANDS =    -21666.97721651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884687 eV

  energy without entropy =    -1001.17890314  energy(sigma->0) =    -1001.18887501


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




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


    POTLOK:  cpu time      0.4320: real time      0.4330
    SETDIJ:  cpu time      1.8402: real time      1.8448
    TRIAL :  cpu time      1.7059: real time      1.7105
    CORREC:  cpu time      3.1677: real time      3.1759
    CHARGE:  cpu time      0.1466: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.2932: real time      7.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6894901E-05  (-0.4035187E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9879267 magnetization      -0.5517820

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.95644818
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93460184
  PAW double counting   =     84647.68685722   -92083.70270237
  entropy T*S    EENTRO =        -0.01994371
  eigenvalues    EBANDS =    -21667.01184060
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885376 eV

  energy without entropy =    -1001.17891006  energy(sigma->0) =    -1001.18888191


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




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


    POTLOK:  cpu time      0.4372: real time      0.4384
    SETDIJ:  cpu time      1.8533: real time      1.8580
    TRIAL :  cpu time      1.7169: real time      1.7214
    CORREC:  cpu time      3.1662: real time      3.1744
    CHARGE:  cpu time      0.1717: real time      0.1722
    --------------------------------------------
      LOOP:  cpu time      7.3462: real time      7.3656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4784088E-06  (-0.4222057E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9878974 magnetization      -0.5517508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.95362146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93453265
  PAW double counting   =     84647.68119810   -92083.69486250
  entropy T*S    EENTRO =        -0.01994741
  eigenvalues    EBANDS =    -21667.01677937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885424 eV

  energy without entropy =    -1001.17890683  energy(sigma->0) =    -1001.18888054


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




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


    POTLOK:  cpu time      0.4394: real time      0.4405
    SETDIJ:  cpu time      1.8565: real time      1.8611
    TRIAL :  cpu time      1.7615: real time      1.7662
    CORREC:  cpu time      3.1755: real time      3.1838
    CHARGE:  cpu time      0.1593: real time      0.1597
    --------------------------------------------
      LOOP:  cpu time      7.3934: real time      7.4126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3520108E-06  (-0.5967128E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9878658 magnetization      -0.5517600

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.96786119
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93496127
  PAW double counting   =     84647.68924875   -92083.70308053
  entropy T*S    EENTRO =        -0.01994620
  eigenvalues    EBANDS =    -21667.00279754
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885459 eV

  energy without entropy =    -1001.17890840  energy(sigma->0) =    -1001.18888150


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




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


    POTLOK:  cpu time      0.4416: real time      0.4428
    SETDIJ:  cpu time      1.8375: real time      1.8420
    TRIAL :  cpu time      1.7264: real time      1.7310
    CORREC:  cpu time      3.1381: real time      3.1462
    CHARGE:  cpu time      0.1526: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.2969: real time      7.3161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6967748E-06  (-0.6003715E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9878121 magnetization      -0.5517444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.96103227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93481549
  PAW double counting   =     84647.67899862   -92083.69047404
  entropy T*S    EENTRO =        -0.01994733
  eigenvalues    EBANDS =    -21667.01183894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885529 eV

  energy without entropy =    -1001.17890797  energy(sigma->0) =    -1001.18888163


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




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


    POTLOK:  cpu time      0.4973: real time      0.4986
    SETDIJ:  cpu time      1.9194: real time      1.9243
    TRIAL :  cpu time      1.6931: real time      1.6975
    CORREC:  cpu time      3.1662: real time      3.1746
    CHARGE:  cpu time      0.1403: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.4170: real time      7.4366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2630404E-06  (-0.7942736E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9878094 magnetization      -0.5517374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.96393450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93501045
  PAW double counting   =     84647.67150809   -92083.68097575
  entropy T*S    EENTRO =        -0.01994838
  eigenvalues    EBANDS =    -21667.01113858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885555 eV

  energy without entropy =    -1001.17890717  energy(sigma->0) =    -1001.18888136


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




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


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.8477: real time      1.8524
    TRIAL :  cpu time      1.8908: real time      1.8959
    CORREC:  cpu time      3.1825: real time      3.1908
    CHARGE:  cpu time      0.1669: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      7.5380: real time      7.5578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7915805E-06  (-0.4692259E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9877771 magnetization      -0.5517286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.96749914
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93508978
  PAW double counting   =     84647.67490424   -92083.68448507
  entropy T*S    EENTRO =        -0.01994977
  eigenvalues    EBANDS =    -21667.00753983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885635 eV

  energy without entropy =    -1001.17890658  energy(sigma->0) =    -1001.18888146


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




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


    POTLOK:  cpu time      0.4495: real time      0.4507
    SETDIJ:  cpu time      1.8597: real time      1.8644
    TRIAL :  cpu time      1.7050: real time      1.7095
    CORREC:  cpu time      3.1786: real time      3.1870
    CHARGE:  cpu time      0.1692: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      7.3630: real time      7.3824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4635658E-06  (-0.3241541E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9877709 magnetization      -0.5517238

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.96952678
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93514943
  PAW double counting   =     84647.67250836   -92083.68037687
  entropy T*S    EENTRO =        -0.01995001
  eigenvalues    EBANDS =    -21667.00728324
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885681 eV

  energy without entropy =    -1001.17890680  energy(sigma->0) =    -1001.18888181


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




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


    POTLOK:  cpu time      0.4638: real time      0.4649
    SETDIJ:  cpu time      1.8550: real time      1.8597
    TRIAL :  cpu time      1.7461: real time      1.7508
    CORREC:  cpu time     12.6837: real time     12.7167
    CHARGE:  cpu time      0.1505: real time      0.1509
    --------------------------------------------
      LOOP:  cpu time     16.9002: real time     16.9441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3726018E-06  (-0.6060284E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9875504 magnetization      -0.5516502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.97072750
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93522130
  PAW double counting   =     84647.67101843   -92083.67897100
  entropy T*S    EENTRO =        -0.01995579
  eigenvalues    EBANDS =    -21667.00607045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885718 eV

  energy without entropy =    -1001.17890139  energy(sigma->0) =    -1001.18887929


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




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


    POTLOK:  cpu time      0.4981: real time      0.4993
    SETDIJ:  cpu time      1.8714: real time      1.8761
    TRIAL :  cpu time      1.7325: real time      1.7372
    CORREC:  cpu time      3.1486: real time      3.1567
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.3905: real time      7.4098

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1069273E-04  (-0.1116221E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9875639 magnetization      -0.5516351

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.97832674
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93589395
  PAW double counting   =     84647.62838402   -92083.62765141
  entropy T*S    EENTRO =        -0.01995888
  eigenvalues    EBANDS =    -21667.00781257
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19884649 eV

  energy without entropy =    -1001.17888761  energy(sigma->0) =    -1001.18886705


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




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


    POTLOK:  cpu time      0.4344: real time      0.4355
    SETDIJ:  cpu time      1.8563: real time      1.8606
    TRIAL :  cpu time      1.7008: real time      1.7054
    CORREC:  cpu time      3.1872: real time      3.1954
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3272: real time      7.3461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1100361E-04  (-0.4340242E-05)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9875423 magnetization      -0.5516282

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.98881755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93605778
  PAW double counting   =     84647.64307564   -92083.64346660
  entropy T*S    EENTRO =        -0.01996126
  eigenvalues    EBANDS =    -21666.99636994
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885749 eV

  energy without entropy =    -1001.17889624  energy(sigma->0) =    -1001.18887687


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




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


    POTLOK:  cpu time      0.5170: real time      0.5184
    SETDIJ:  cpu time      1.8460: real time      1.8506
    TRIAL :  cpu time      1.7286: real time      1.7332
    CORREC:  cpu time      3.1606: real time      3.1687
    CHARGE:  cpu time      0.1501: real time      0.1505
    --------------------------------------------
      LOOP:  cpu time      7.4031: real time      7.4226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4283764E-05  (-0.4307204E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9875282 magnetization      -0.5516332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99214164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93601260
  PAW double counting   =     84647.64872993   -92083.64732452
  entropy T*S    EENTRO =        -0.01996031
  eigenvalues    EBANDS =    -21666.99479894
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886178 eV

  energy without entropy =    -1001.17890146  energy(sigma->0) =    -1001.18888162


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




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


    POTLOK:  cpu time      0.4585: real time      0.4596
    SETDIJ:  cpu time      1.8521: real time      1.8567
    TRIAL :  cpu time      1.7191: real time      1.7238
    CORREC:  cpu time      3.1515: real time      3.1597
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.3284: real time      7.3477

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5138427E-06  (-0.1383181E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9875326 magnetization      -0.5516280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.98819278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93595710
  PAW double counting   =     84647.64194517   -92083.63985515
  entropy T*S    EENTRO =        -0.01996072
  eigenvalues    EBANDS =    -21666.99937837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886229 eV

  energy without entropy =    -1001.17890157  energy(sigma->0) =    -1001.18888193


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




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


    POTLOK:  cpu time      0.4737: real time      0.4750
    SETDIJ:  cpu time      1.8653: real time      1.8700
    TRIAL :  cpu time      1.7312: real time      1.7357
    CORREC:  cpu time      3.1492: real time      3.1573
    CHARGE:  cpu time      0.1587: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.3790: real time      7.3986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1822773E-06  (-0.2666629E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9874905 magnetization      -0.5516167

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99113628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93607054
  PAW double counting   =     84647.64333045   -92083.64242751
  entropy T*S    EENTRO =        -0.01996141
  eigenvalues    EBANDS =    -21666.99536100
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886247 eV

  energy without entropy =    -1001.17890106  energy(sigma->0) =    -1001.18888177


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




--------------------------------------- Iteration      1(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4587: real time      0.4599
    SETDIJ:  cpu time      1.8437: real time      1.8483
    TRIAL :  cpu time      1.6951: real time      1.6997
    CORREC:  cpu time      3.2117: real time      3.2202
    CHARGE:  cpu time      0.1386: real time      0.1390
    --------------------------------------------
      LOOP:  cpu time      7.3489: real time      7.3682

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2780289E-06  (-0.3638678E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9874853 magnetization      -0.5516127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99007030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93608799
  PAW double counting   =     84647.63549025   -92083.63337477
  entropy T*S    EENTRO =        -0.01996210
  eigenvalues    EBANDS =    -21666.99765657
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886275 eV

  energy without entropy =    -1001.17890065  energy(sigma->0) =    -1001.18888170


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




--------------------------------------- Iteration      1(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4883: real time      0.4894
    SETDIJ:  cpu time      1.8516: real time      1.8562
    TRIAL :  cpu time      1.6944: real time      1.6990
    CORREC:  cpu time      3.1721: real time      3.1804
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.3461: real time      7.3658

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3416935E-06  (-0.1774829E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9874720 magnetization      -0.5516066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99120081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93608681
  PAW double counting   =     84647.63694332   -92083.63443743
  entropy T*S    EENTRO =        -0.01996306
  eigenvalues    EBANDS =    -21666.99691494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886309 eV

  energy without entropy =    -1001.17890004  energy(sigma->0) =    -1001.18888156


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




--------------------------------------- Iteration      1(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4415: real time      0.4427
    SETDIJ:  cpu time      1.8455: real time      1.8501
    TRIAL :  cpu time      1.7137: real time      1.7181
    CORREC:  cpu time      3.1510: real time      3.1593
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.3003: real time      7.3193

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1685257E-06  (-0.1824200E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9874522 magnetization      -0.5515993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99213665
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93607369
  PAW double counting   =     84647.63740273   -92083.63403620
  entropy T*S    EENTRO =        -0.01996388
  eigenvalues    EBANDS =    -21666.99682583
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886326 eV

  energy without entropy =    -1001.17889939  energy(sigma->0) =    -1001.18888132


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




--------------------------------------- Iteration      1(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.8378: real time      1.8424
    TRIAL :  cpu time      1.7539: real time      1.7586
    CORREC:  cpu time      3.1958: real time      3.2041
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3828: real time      7.4019

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1734443E-06  (-0.1898986E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9874094 magnetization      -0.5515758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99286921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93611821
  PAW double counting   =     84647.63356106   -92083.62977101
  entropy T*S    EENTRO =        -0.01996627
  eigenvalues    EBANDS =    -21666.99656066
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886343 eV

  energy without entropy =    -1001.17889716  energy(sigma->0) =    -1001.18888030


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




--------------------------------------- Iteration      1(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4335: real time      0.4346
    SETDIJ:  cpu time      1.8649: real time      1.8694
    TRIAL :  cpu time      1.7636: real time      1.7684
    CORREC:  cpu time      3.2383: real time      3.2466
    CHARGE:  cpu time      0.1386: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4396: real time      7.4595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2045854E-06  (-0.2108645E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9873380 magnetization      -0.5515422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99666173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93627572
  PAW double counting   =     84647.62665000   -92083.62244666
  entropy T*S    EENTRO =        -0.01996962
  eigenvalues    EBANDS =    -21666.99333676
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886364 eV

  energy without entropy =    -1001.17889402  energy(sigma->0) =    -1001.18887883


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




--------------------------------------- Iteration      1(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4364: real time      0.4374
    SETDIJ:  cpu time      1.8435: real time      1.8481
    TRIAL :  cpu time      1.8059: real time      1.8108
    CORREC:  cpu time      3.1295: real time      3.1376
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3648: real time      7.3842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5748007E-06  (-0.1818251E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872977 magnetization      -0.5515206

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64366.99943617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93636931
  PAW double counting   =     84647.61642765   -92083.61004558
  entropy T*S    EENTRO =        -0.01997190
  eigenvalues    EBANDS =    -21666.99283187
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886421 eV

  energy without entropy =    -1001.17889231  energy(sigma->0) =    -1001.18887826


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




--------------------------------------- Iteration      1(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4801: real time      0.4813
    SETDIJ:  cpu time      1.9301: real time      1.9349
    TRIAL :  cpu time      1.7364: real time      1.7411
    CORREC:  cpu time      3.1726: real time      3.1808
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      7.4813: real time      7.5009

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1936860E-07  (-0.1719047E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872714 magnetization      -0.5515050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.00188273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93641387
  PAW double counting   =     84647.61284220   -92083.60506788
  entropy T*S    EENTRO =        -0.01997357
  eigenvalues    EBANDS =    -21666.99181985
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886423 eV

  energy without entropy =    -1001.17889066  energy(sigma->0) =    -1001.18887745


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




--------------------------------------- Iteration      1(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4418: real time      0.4430
    SETDIJ:  cpu time      1.8451: real time      1.8497
    TRIAL :  cpu time      1.7905: real time      1.7953
    CORREC:  cpu time      3.1640: real time      3.1723
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.3903: real time      7.4099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5020411E-08  (-0.1316726E-06)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872666 magnetization      -0.5515072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.00398335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93644481
  PAW double counting   =     84647.61147772   -92083.60282273
  entropy T*S    EENTRO =        -0.01997310
  eigenvalues    EBANDS =    -21666.99062918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886424 eV

  energy without entropy =    -1001.17889114  energy(sigma->0) =    -1001.18887769


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




--------------------------------------- Iteration      1(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.8683: real time      1.8730
    TRIAL :  cpu time      1.7222: real time      1.7268
    CORREC:  cpu time      3.1921: real time      3.2003
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3723: real time      7.3913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1201843E-06  (-0.2892624E-07)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872674 magnetization      -0.5515058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.00233301
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93641937
  PAW double counting   =     84647.60896111   -92083.60020927
  entropy T*S    EENTRO =        -0.01997328
  eigenvalues    EBANDS =    -21666.99235151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886436 eV

  energy without entropy =    -1001.17889108  energy(sigma->0) =    -1001.18887772


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




--------------------------------------- Iteration      1(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4358: real time      0.4369
    SETDIJ:  cpu time      1.8523: real time      1.8569
    TRIAL :  cpu time      1.7523: real time      1.7569
    CORREC:  cpu time      3.1475: real time      3.1555
    EDDIAG:  cpu time      0.4703: real time      0.4719
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.8170: real time      7.8377

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3725290E-08  (-0.8304763E-08)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872649 magnetization      -0.5515054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.46114563
  Ewald energy   TEWEN  =     -5329.86736518
  -Hartree energ DENC   =    -64367.00313302
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93643594
  PAW double counting   =     84647.60994685   -92083.60141750
  entropy T*S    EENTRO =        -0.01997328
  eigenvalues    EBANDS =    -21666.99134541
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886435 eV

  energy without entropy =    -1001.17889108  energy(sigma->0) =    -1001.18887772


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


  average scaling for gradient   0.3872


 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 -90.3391       2 -54.7636       3 -51.7065       4 -55.0080       5 -53.7517
       6 -50.8151       7 -50.5806       8 -52.1562       9 -50.5712      10-103.8741
      11-105.2851      12-104.1764      13-104.5290      14-105.2668      15-103.9377
      16-105.5236      17-106.0805      18-105.9218      19-105.6006      20-105.1759
      21-105.2721      22-104.3794      23-105.3415      24 -85.2905      25 -86.0807
      26 -85.9586      27 -85.2719      28 -84.3473      29 -85.6390      30 -85.2773
      31 -83.9415      32 -86.7135      33 -85.6047      34 -84.2803      35 -85.2435
      36 -85.4897      37 -86.2551      38-125.9907      39-123.0269      40-125.5598
      41-126.5048      42-127.3728      43-126.1229      44-125.4445      45-124.9602
      46-122.8301      47-123.3986      48-126.5160      49-124.9072      50-125.5603
      51-125.6539      52-125.3186      53-124.8023      54-124.2720      55-122.9278
      56-123.2056      57-122.6520      58-125.3038      59-126.5141      60-127.0189
      61-125.9052      62-125.4739      63-125.1751      64-124.3876      65-125.2966
      66-124.9315      67-124.4865      68-125.4214      69-122.6367      70-125.6697
      71-126.8727      72-122.7620      73-126.2558      74-123.5178      75-123.1888
      76-124.9821      77-127.3654      78-126.8191      79-127.0332      80-123.0284
      81-126.8912      82-124.2615      83-122.4716      84-125.6637      85-123.8348
      86-125.4515      87-125.7483      88-124.7055      89-125.5141      90-124.1644
      91-125.5935      92-123.6443      93-123.2422      94-126.6838      95-126.9823
      96-126.4625      97-125.3172      98-124.1151      99-124.9324     100-125.7487
     101-125.0526     102-126.4733     103-124.8151     104-127.0779     105-122.7700
     106-123.9349     107-125.6172     108-124.5281     109-123.2002
 
 
 
 E-fermi :  -1.1082     XC(G=0):  -6.7663     alpha+bet : -6.2325

 Fermi energy:        -1.1082353370

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9608      1.00000
      2    -140.7179      1.00000
      3    -139.7077      1.00000
      4    -138.0932      1.00000
      5    -137.6258      1.00000
      6    -136.7491      1.00000
      7    -136.5080      1.00000
      8    -136.5022      1.00000
      9    -117.2343      1.00000
     10    -106.9023      1.00000
     11    -106.7476      1.00000
     12    -106.4240      1.00000
     13    -106.3470      1.00000
     14    -106.1655      1.00000
     15    -106.1081      1.00000
     16    -106.0914      1.00000
     17    -106.0905      1.00000
     18    -106.0023      1.00000
     19    -105.3528      1.00000
     20    -105.2007      1.00000
     21    -105.0030      1.00000
     22    -104.7597      1.00000
     23    -104.6983      1.00000
     24     -95.1951      1.00000
     25     -95.1833      1.00000
     26     -95.1609      1.00000
     27     -94.9596      1.00000
     28     -94.9323      1.00000
     29     -94.9189      1.00000
     30     -93.9755      1.00000
     31     -93.9384      1.00000
     32     -93.8304      1.00000
     33     -92.3801      1.00000
     34     -92.2733      1.00000
     35     -92.2676      1.00000
     36     -91.9238      1.00000
     37     -91.8088      1.00000
     38     -91.7894      1.00000
     39     -90.9744      1.00000
     40     -90.9621      1.00000
     41     -90.9481      1.00000
     42     -90.7541      1.00000
     43     -90.7274      1.00000
     44     -90.7210      1.00000
     45     -90.7191      1.00000
     46     -90.7010      1.00000
     47     -90.6918      1.00000
     48     -73.1576      1.00000
     49     -73.1459      1.00000
     50     -73.0868      1.00000
     51     -66.6772      1.00000
     52     -66.6180      1.00000
     53     -66.5965      1.00000
     54     -66.5098      1.00000
     55     -66.4796      1.00000
     56     -66.4365      1.00000
     57     -66.1890      1.00000
     58     -66.1618      1.00000
     59     -66.1369      1.00000
     60     -66.1049      1.00000
     61     -66.0625      1.00000
     62     -66.0274      1.00000
     63     -65.9220      1.00000
     64     -65.9035      1.00000
     65     -65.8765      1.00000
     66     -65.8569      1.00000
     67     -65.8525      1.00000
     68     -65.8431      1.00000
     69     -65.8428      1.00000
     70     -65.8408      1.00000
     71     -65.8317      1.00000
     72     -65.7878      1.00000
     73     -65.7826      1.00000
     74     -65.7676      1.00000
     75     -65.7620      1.00000
     76     -65.7384      1.00000
     77     -65.6820      1.00000
     78     -65.1023      1.00000
     79     -65.0833      1.00000
     80     -65.0552      1.00000
     81     -64.9783      1.00000
     82     -64.9410      1.00000
     83     -64.8681      1.00000
     84     -64.7791      1.00000
     85     -64.7286      1.00000
     86     -64.6832      1.00000
     87     -64.5320      1.00000
     88     -64.4907      1.00000
     89     -64.4513      1.00000
     90     -64.4407      1.00000
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    387       2.7660      0.00000
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    520       9.8388      0.00000
 Fermi energy:        -1.1082353370

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9608      1.00000
      2    -140.7179      1.00000
      3    -139.7077      1.00000
      4    -138.0931      1.00000
      5    -137.6258      1.00000
      6    -136.7490      1.00000
      7    -136.5080      1.00000
      8    -136.5011      1.00000
      9    -118.2282      1.00000
     10    -106.9023      1.00000
     11    -106.7476      1.00000
     12    -106.4241      1.00000
     13    -106.3469      1.00000
     14    -106.1655      1.00000
     15    -106.1081      1.00000
     16    -106.0914      1.00000
     17    -106.0905      1.00000
     18    -106.0022      1.00000
     19    -105.3528      1.00000
     20    -105.2007      1.00000
     21    -105.0028      1.00000
     22    -104.7597      1.00000
     23    -104.6980      1.00000
     24     -95.1951      1.00000
     25     -95.1833      1.00000
     26     -95.1609      1.00000
     27     -94.9596      1.00000
     28     -94.9323      1.00000
     29     -94.9189      1.00000
     30     -93.9756      1.00000
     31     -93.9384      1.00000
     32     -93.8303      1.00000
     33     -92.3801      1.00000
     34     -92.2733      1.00000
     35     -92.2676      1.00000
     36     -91.9238      1.00000
     37     -91.8088      1.00000
     38     -91.7894      1.00000
     39     -90.9744      1.00000
     40     -90.9621      1.00000
     41     -90.9481      1.00000
     42     -90.7541      1.00000
     43     -90.7259      1.00000
     44     -90.7209      1.00000
     45     -90.7177      1.00000
     46     -90.6991      1.00000
     47     -90.6918      1.00000
     48     -74.6454      1.00000
     49     -74.2054      1.00000
     50     -73.4114      1.00000
     51     -66.6772      1.00000
     52     -66.6181      1.00000
     53     -66.5965      1.00000
     54     -66.5099      1.00000
     55     -66.4796      1.00000
     56     -66.4365      1.00000
     57     -66.1891      1.00000
     58     -66.1618      1.00000
     59     -66.1367      1.00000
     60     -66.1049      1.00000
     61     -66.0624      1.00000
     62     -66.0273      1.00000
     63     -65.9220      1.00000
     64     -65.9035      1.00000
     65     -65.8765      1.00000
     66     -65.8569      1.00000
     67     -65.8525      1.00000
     68     -65.8430      1.00000
     69     -65.8428      1.00000
     70     -65.8408      1.00000
     71     -65.8317      1.00000
     72     -65.7877      1.00000
     73     -65.7826      1.00000
     74     -65.7677      1.00000
     75     -65.7620      1.00000
     76     -65.7384      1.00000
     77     -65.6820      1.00000
     78     -65.1023      1.00000
     79     -65.0833      1.00000
     80     -65.0553      1.00000
     81     -64.9783      1.00000
     82     -64.9410      1.00000
     83     -64.8681      1.00000
     84     -64.7789      1.00000
     85     -64.7283      1.00000
     86     -64.6830      1.00000
     87     -64.5320      1.00000
     88     -64.4907      1.00000
     89     -64.4510      1.00000
     90     -64.4407      1.00000
     91     -64.4403      1.00000
     92     -64.3858      1.00000
     93     -26.1318      1.00000
     94     -25.8741      1.00000
     95     -25.4118      1.00000
     96     -25.3341      1.00000
     97     -25.1205      1.00000
     98     -24.9776      1.00000
     99     -24.9394      1.00000
    100     -24.7951      1.00000
    101     -24.6682      1.00000
    102     -24.5251      1.00000
    103     -24.1761      1.00000
    104     -24.1152      1.00000
    105     -23.8594      1.00000
    106     -23.7543      1.00000
    107     -23.7122      1.00000
    108     -23.4082      1.00000
    109     -23.3779      1.00000
    110     -23.2449      1.00000
    111     -23.1603      1.00000
    112     -23.1252      1.00000
    113     -23.0677      1.00000
    114     -23.0445      1.00000
    115     -23.0053      1.00000
    116     -22.9856      1.00000
    117     -22.8811      1.00000
    118     -22.8587      1.00000
    119     -22.7171      1.00000
    120     -22.6943      1.00000
    121     -22.6725      1.00000
    122     -22.5858      1.00000
    123     -22.4297      1.00000
    124     -22.4166      1.00000
    125     -22.3428      1.00000
    126     -22.2900      1.00000
    127     -22.2114      1.00000
    128     -22.1843      1.00000
    129     -22.0914      1.00000
    130     -22.0735      1.00000
    131     -22.0462      1.00000
    132     -21.9751      1.00000
    133     -21.9335      1.00000
    134     -21.8661      1.00000
    135     -21.7564      1.00000
    136     -21.7157      1.00000
    137     -21.6707      1.00000
    138     -21.4431      1.00000
    139     -21.3767      1.00000
    140     -21.3319      1.00000
    141     -21.2501      1.00000
    142     -21.2030      1.00000
    143     -21.0580      1.00000
    144     -20.9366      1.00000
    145     -20.8580      1.00000
    146     -20.8069      1.00000
    147     -20.7060      1.00000
    148     -20.6027      1.00000
    149     -20.4332      1.00000
    150     -20.3137      1.00000
    151     -20.2151      1.00000
    152     -20.0732      1.00000
    153     -19.8106      1.00000
    154     -19.7482      1.00000
    155     -19.4982      1.00000
    156     -19.3664      1.00000
    157     -19.2281      1.00000
    158     -19.2185      1.00000
    159     -19.1427      1.00000
    160     -18.9742      1.00000
    161     -18.9510      1.00000
    162     -18.8795      1.00000
    163     -18.7973      1.00000
    164     -18.7314      1.00000
    165     -14.4837      1.00000
    166     -14.3128      1.00000
    167     -13.7594      1.00000
    168     -13.2462      1.00000
    169     -12.9361      1.00000
    170     -12.7285      1.00000
    171     -12.6518      1.00000
    172     -12.5531      1.00000
    173     -12.2157      1.00000
    174     -12.0793      1.00000
    175     -11.6164      1.00000
    176     -11.4428      1.00000
    177     -11.3645      1.00000
    178     -11.0670      1.00000
    179     -10.9632      1.00000
    180     -10.8284      1.00000
    181     -10.7448      1.00000
    182     -10.5523      1.00000
    183     -10.4880      1.00000
    184     -10.4261      1.00000
    185     -10.3476      1.00000
    186     -10.3085      1.00000
    187     -10.2454      1.00000
    188     -10.1365      1.00000
    189     -10.0516      1.00000
    190      -9.8924      1.00000
    191      -9.8422      1.00000
    192      -9.7114      1.00000
    193      -9.6320      1.00000
    194      -9.6049      1.00000
    195      -9.4564      1.00000
    196      -9.4098      1.00000
    197      -9.2857      1.00000
    198      -9.2454      1.00000
    199      -9.1411      1.00000
    200      -9.0736      1.00000
    201      -8.9859      1.00000
    202      -8.9555      1.00000
    203      -8.8976      1.00000
    204      -8.8037      1.00000
    205      -8.7670      1.00000
    206      -8.6872      1.00000
    207      -8.6520      1.00000
    208      -8.6290      1.00000
    209      -8.5328      1.00000
    210      -8.4998      1.00000
    211      -8.4794      1.00000
    212      -8.4358      1.00000
    213      -8.3129      1.00000
    214      -8.2361      1.00000
    215      -8.1375      1.00000
    216      -7.9584      1.00000
    217      -7.9414      1.00000
    218      -7.8891      1.00000
    219      -7.8814      1.00000
    220      -7.8434      1.00000
    221      -7.7268      1.00000
    222      -7.6913      1.00000
    223      -7.6755      1.00000
    224      -7.5928      1.00000
    225      -7.5614      1.00000
    226      -7.5283      1.00000
    227      -7.5120      1.00000
    228      -7.4602      1.00000
    229      -7.4234      1.00000
    230      -7.3779      1.00000
    231      -7.3097      1.00000
    232      -7.2748      1.00000
    233      -7.2279      1.00000
    234      -7.1848      1.00000
    235      -7.0674      1.00000
    236      -6.9573      1.00000
    237      -6.9351      1.00000
    238      -6.8541      1.00000
    239      -6.8483      1.00000
    240      -6.7705      1.00000
    241      -6.7092      1.00000
    242      -6.6251      1.00000
    243      -6.5429      1.00000
    244      -6.5090      1.00000
    245      -6.4510      1.00000
    246      -6.4267      1.00000
    247      -6.3732      1.00000
    248      -6.3419      1.00000
    249      -6.3132      1.00000
    250      -6.2729      1.00000
    251      -6.2326      1.00000
    252      -6.1719      1.00000
    253      -6.1388      1.00000
    254      -6.1217      1.00000
    255      -6.1120      1.00000
    256      -6.0911      1.00000
    257      -6.0771      1.00000
    258      -6.0472      1.00000
    259      -5.9785      1.00000
    260      -5.9375      1.00000
    261      -5.9057      1.00000
    262      -5.8827      1.00000
    263      -5.8446      1.00000
    264      -5.8235      1.00000
    265      -5.8054      1.00000
    266      -5.7956      1.00000
    267      -5.7719      1.00000
    268      -5.7557      1.00000
    269      -5.7365      1.00000
    270      -5.7230      1.00000
    271      -5.6598      1.00000
    272      -5.6362      1.00000
    273      -5.6175      1.00000
    274      -5.6074      1.00000
    275      -5.6036      1.00000
    276      -5.5405      1.00000
    277      -5.5345      1.00000
    278      -5.5208      1.00000
    279      -5.5013      1.00000
    280      -5.4704      1.00000
    281      -5.4492      1.00000
    282      -5.4331      1.00000
    283      -5.3743      1.00000
    284      -5.3402      1.00000
    285      -5.3283      1.00000
    286      -5.3116      1.00000
    287      -5.2767      1.00000
    288      -5.2537      1.00000
    289      -5.2328      1.00000
    290      -5.2164      1.00000
    291      -5.1958      1.00000
    292      -5.1473      1.00000
    293      -5.1181      1.00000
    294      -5.0951      1.00000
    295      -5.0787      1.00000
    296      -5.0015      1.00000
    297      -4.9369      1.00000
    298      -4.9176      1.00000
    299      -4.8548      1.00000
    300      -4.8430      1.00000
    301      -4.7880      1.00000
    302      -4.7789      1.00000
    303      -4.7409      1.00000
    304      -4.6887      1.00000
    305      -4.6556      1.00000
    306      -4.6244      1.00000
    307      -4.6057      1.00000
    308      -4.5340      1.00000
    309      -4.4871      1.00000
    310      -4.4633      1.00000
    311      -4.4496      1.00000
    312      -4.3708      1.00000
    313      -4.3561      1.00000
    314      -4.3300      1.00000
    315      -4.3065      1.00000
    316      -4.3002      1.00000
    317      -4.2823      1.00000
    318      -4.2491      1.00000
    319      -4.2164      1.00000
    320      -4.1872      1.00000
    321      -4.1822      1.00000
    322      -4.1594      1.00000
    323      -4.1526      1.00000
    324      -4.0933      1.00000
    325      -4.0712      1.00000
    326      -4.0270      1.00000
    327      -3.9702      1.00000
    328      -3.9569      1.00000
    329      -3.9225      1.00000
    330      -3.8798      1.00000
    331      -3.8474      1.00000
    332      -3.8461      1.00000
    333      -3.8046      1.00000
    334      -3.7984      1.00000
    335      -3.7899      1.00000
    336      -3.7460      1.00000
    337      -3.7366      1.00000
    338      -3.6882      1.00000
    339      -3.6847      1.00000
    340      -3.6372      1.00000
    341      -3.5986      1.00000
    342      -3.5864      1.00000
    343      -3.5508      1.00000
    344      -3.4873      1.00000
    345      -3.4783      1.00000
    346      -3.4325      1.00000
    347      -3.4085      1.00000
    348      -3.3667      1.00000
    349      -3.3487      1.00000
    350      -3.2681      1.00000
    351      -3.2201      1.00000
    352      -3.2004      1.00000
    353      -3.1591      1.00000
    354      -3.1039      1.00000
    355      -3.0895      1.00000
    356      -3.0646      1.00000
    357      -3.0332      1.00000
    358      -2.9776      1.00000
    359      -2.9416      1.00000
    360      -2.9318      1.00000
    361      -2.8971      1.00000
    362      -2.8643      1.00000
    363      -2.8247      1.00000
    364      -2.7509      1.00000
    365      -2.7359      1.00000
    366      -2.7044      1.00000
    367      -2.6570      1.00000
    368      -2.6163      1.00000
    369      -2.5816      1.00000
    370      -2.5460      1.00000
    371      -2.4870      1.00000
    372      -2.4553      1.00000
    373      -2.4444      1.00000
    374      -2.3731      1.00000
    375      -2.2479      1.00000
    376      -2.1830      1.00000
    377      -2.0762      1.00000
    378      -1.8853      1.00000
    379      -1.8720      1.00000
    380      -1.7667      1.00000
    381      -1.7540      1.00000
    382      -1.6774      1.00000
    383      -1.6557      1.00000
    384      -1.6174      1.00000
    385      -1.4404      1.00000
    386      -1.4060      1.00000
    387       2.7535      0.00000
    388       3.1886      0.00000
    389       3.3959      0.00000
    390       3.8702      0.00000
    391       4.3545      0.00000
    392       4.4533      0.00000
    393       4.5892      0.00000
    394       4.7492      0.00000
    395       5.0475      0.00000
    396       5.0949      0.00000
    397       5.1390      0.00000
    398       5.2082      0.00000
    399       5.4253      0.00000
    400       5.5075      0.00000
    401       5.5558      0.00000
    402       5.5997      0.00000
    403       5.6592      0.00000
    404       5.6802      0.00000
    405       5.7128      0.00000
    406       5.7746      0.00000
    407       5.7982      0.00000
    408       5.9034      0.00000
    409       5.9999      0.00000
    410       6.0238      0.00000
    411       6.0565      0.00000
    412       6.1351      0.00000
    413       6.1658      0.00000
    414       6.1675      0.00000
    415       6.2424      0.00000
    416       6.2538      0.00000
    417       6.2902      0.00000
    418       6.3473      0.00000
    419       6.3848      0.00000
    420       6.4265      0.00000
    421       6.4468      0.00000
    422       6.5413      0.00000
    423       6.5869      0.00000
    424       6.6544      0.00000
    425       6.6817      0.00000
    426       6.7219      0.00000
    427       6.7925      0.00000
    428       6.8146      0.00000
    429       6.9594      0.00000
    430       6.9861      0.00000
    431       7.0008      0.00000
    432       7.0536      0.00000
    433       7.0808      0.00000
    434       7.0994      0.00000
    435       7.1148      0.00000
    436       7.1240      0.00000
    437       7.1488      0.00000
    438       7.1905      0.00000
    439       7.2169      0.00000
    440       7.3003      0.00000
    441       7.3209      0.00000
    442       7.3502      0.00000
    443       7.3875      0.00000
    444       7.4164      0.00000
    445       7.4502      0.00000
    446       7.4619      0.00000
    447       7.5284      0.00000
    448       7.5431      0.00000
    449       7.5649      0.00000
    450       7.5892      0.00000
    451       7.6109      0.00000
    452       7.6643      0.00000
    453       7.6943      0.00000
    454       7.7365      0.00000
    455       7.8005      0.00000
    456       7.8373      0.00000
    457       7.8584      0.00000
    458       7.8607      0.00000
    459       7.8933      0.00000
    460       7.9193      0.00000
    461       7.9645      0.00000
    462       8.0035      0.00000
    463       8.0318      0.00000
    464       8.0561      0.00000
    465       8.0655      0.00000
    466       8.0843      0.00000
    467       8.1412      0.00000
    468       8.1489      0.00000
    469       8.1685      0.00000
    470       8.2045      0.00000
    471       8.2440      0.00000
    472       8.2610      0.00000
    473       8.2954      0.00000
    474       8.3095      0.00000
    475       8.3170      0.00000
    476       8.4040      0.00000
    477       8.4112      0.00000
    478       8.4369      0.00000
    479       8.4819      0.00000
    480       8.5017      0.00000
    481       8.5344      0.00000
    482       8.5694      0.00000
    483       8.5972      0.00000
    484       8.6172      0.00000
    485       8.6406      0.00000
    486       8.7202      0.00000
    487       8.7287      0.00000
    488       8.7573      0.00000
    489       8.8160      0.00000
    490       8.8319      0.00000
    491       8.8703      0.00000
    492       8.8803      0.00000
    493       8.9278      0.00000
    494       8.9393      0.00000
    495       8.9767      0.00000
    496       9.0115      0.00000
    497       9.0354      0.00000
    498       9.0857      0.00000
    499       9.1036      0.00000
    500       9.1205      0.00000
    501       9.1591      0.00000
    502       9.2049      0.00000
    503       9.2196      0.00000
    504       9.2498      0.00000
    505       9.2643      0.00000
    506       9.3041      0.00000
    507       9.3342      0.00000
    508       9.3759      0.00000
    509       9.4542      0.00000
    510       9.4578      0.00000
    511       9.5011      0.00000
    512       9.5152      0.00000
    513       9.5574      0.00000
    514       9.6060      0.00000
    515       9.6216      0.00000
    516       9.6617      0.00000
    517       9.6799      0.00000
    518       9.7470      0.00000
    519       9.8002      0.00000
    520       9.8340      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
-79.689  16.713 -16.695   0.113  -0.103   0.002   0.099  -0.090
 16.713   3.730  -6.571  -0.017   0.023   0.003  -0.015   0.021
-16.695  -6.571  15.587   0.032  -0.030   0.003   0.017  -0.018
  0.113  -0.017   0.032 -75.408  -0.026  -0.020 -65.712  -0.023
 -0.103   0.023  -0.030  -0.026 -75.396   0.020  -0.023 -65.699
  0.002   0.003   0.003  -0.020   0.020 -75.417  -0.027   0.016
  0.099  -0.015   0.017 -65.712  -0.023  -0.027 -57.316  -0.020
 -0.090   0.021  -0.018  -0.023 -65.699   0.016  -0.020 -57.303
  0.002   0.002  -0.001  -0.027   0.016 -65.722  -0.030   0.013
  0.068  -0.012  -0.015   7.225   0.000   0.072   3.864   0.001
 -0.085  -0.005   0.024   0.000   7.192   0.011   0.001   3.827
 -0.009  -0.009   0.001   0.072   0.011   7.244   0.084   0.011
 -0.042  -0.034   0.021   0.004   0.010   0.079   0.004   0.008
 -0.036   0.006  -0.006  -0.099   0.103   0.010  -0.085   0.088
  0.023   0.005  -0.001  -0.036  -0.091  -0.013  -0.033  -0.077
  0.024  -0.010   0.010   0.010  -0.021  -0.087   0.008  -0.018
 -0.008  -0.004   0.003  -0.087   0.006  -0.003  -0.076   0.005
 -0.055   0.026   0.197   0.004  -0.011  -0.060   0.002  -0.008
  0.011   0.005   0.068   0.077  -0.082  -0.011   0.069  -0.071
  0.016  -0.012  -0.096   0.023   0.083   0.009   0.023   0.073
 -0.015  -0.000  -0.036  -0.011   0.020   0.071  -0.008   0.016
 -0.007   0.004   0.031   0.062  -0.003   0.001   0.056  -0.003
  0.124   0.057  -0.079  -0.007   0.012   0.035  -0.009   0.012
  0.007   0.003  -0.043  -0.050   0.063   0.012  -0.043   0.053
 -0.045  -0.016   0.056  -0.003  -0.064  -0.010  -0.000  -0.059
  0.011   0.003   0.021   0.012  -0.018  -0.046   0.012  -0.017
  0.017   0.007  -0.014  -0.033   0.002   0.006  -0.025   0.001
 -0.002   0.000   0.006   0.004   0.010  -0.017   0.004   0.007
 -0.001  -0.001   0.009  -0.021  -0.091   0.030  -0.018  -0.065
  0.000  -0.002   0.005   0.052  -0.065  -0.044   0.037  -0.046
  0.005  -0.001  -0.016  -0.050  -0.044   0.046  -0.041  -0.039
 -0.002   0.001  -0.001  -0.044   0.053   0.024  -0.036   0.038
  0.003  -0.001  -0.006  -0.006  -0.022  -0.016  -0.008  -0.016
 -0.003  -0.000   0.010   0.017   0.002  -0.004   0.007   0.001
  0.004   0.001  -0.000  -0.024  -0.030  -0.012  -0.020  -0.028
 -0.002   0.008  -0.004   0.062   0.248  -0.101   0.060   0.232
 -0.003   0.009  -0.016  -0.154   0.212   0.165  -0.141   0.189
 -0.010  -0.005  -0.000   0.169   0.159  -0.147   0.155   0.146
  0.006  -0.004   0.013   0.165  -0.177  -0.054   0.147  -0.158
 -0.005  -0.000  -0.004   0.027   0.068   0.054   0.026   0.062
  0.007   0.006  -0.002   0.009  -0.003   0.006  -0.001  -0.004
 pseudopotential strength for first ion, spin component:           2
-79.736  16.906 -16.838   0.099  -0.063   0.013   0.088  -0.057
 16.906   3.728  -6.520  -0.011   0.006  -0.002  -0.010   0.005
-16.838  -6.520  15.659   0.015   0.007   0.015   0.003   0.014
  0.099  -0.011   0.015 -76.010   0.159   0.330 -66.228   0.130
 -0.063   0.006   0.007   0.159 -76.439  -0.061   0.130 -66.588
  0.013  -0.002   0.015   0.330  -0.061 -75.891   0.275  -0.048
  0.088  -0.010   0.003 -66.228   0.130   0.275 -57.757   0.106
 -0.057   0.005   0.014   0.130 -66.588  -0.048   0.106 -58.060
  0.011  -0.002   0.010   0.275  -0.048 -66.129   0.230  -0.038
  0.047  -0.013  -0.004   6.832   0.111   0.198   3.532   0.104
 -0.032   0.001   0.015   0.111   6.603  -0.051   0.104   3.326
  0.008  -0.007  -0.008   0.198  -0.051   6.907   0.184  -0.050
  0.351  -0.087   0.068   0.003  -0.006   0.082   0.003  -0.004
  0.168  -0.050   0.067  -0.065   0.065  -0.006  -0.060   0.059
 -0.302   0.067  -0.065  -0.058  -0.068   0.004  -0.050  -0.060
 -0.063   0.024  -0.037  -0.006   0.009  -0.065  -0.004   0.006
  0.063  -0.016   0.017  -0.085  -0.000  -0.001  -0.075   0.001
 -0.371   0.046   0.075   0.003   0.008  -0.062   0.001   0.006
 -0.185   0.034   0.036   0.033  -0.035   0.008   0.033  -0.034
  0.297  -0.040  -0.018   0.048   0.053  -0.009   0.042   0.048
  0.080  -0.018  -0.031   0.008  -0.015   0.043   0.006  -0.012
 -0.067   0.010   0.012   0.057   0.005  -0.001   0.052   0.004
  0.359   0.037   0.053   0.001  -0.011   0.033  -0.002  -0.009
  0.184   0.009   0.025   0.006   0.003  -0.011   0.009  -0.000
 -0.270  -0.010  -0.056  -0.032  -0.021   0.010  -0.027  -0.019
 -0.083  -0.005  -0.010  -0.011   0.026  -0.010  -0.009   0.023
  0.065   0.005   0.008  -0.025  -0.008   0.008  -0.018  -0.008
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.002  -0.003
  0.002  -0.001  -0.011   0.012   0.026  -0.013   0.009   0.025
  0.004  -0.000  -0.017  -0.026   0.018   0.014  -0.024   0.018
  0.006   0.000  -0.017   0.019   0.005  -0.019   0.015   0.002
 -0.004  -0.000   0.014   0.014  -0.013  -0.016   0.011  -0.013
  0.004  -0.000  -0.013   0.005   0.007   0.008   0.002   0.007
 -0.003  -0.001   0.008  -0.002  -0.002  -0.002  -0.006  -0.001
  0.002   0.003   0.003  -0.015   0.019  -0.109  -0.012   0.016
  0.001  -0.002   0.011  -0.027  -0.219   0.014  -0.025  -0.178
  0.003  -0.006   0.007   0.182  -0.171  -0.055   0.152  -0.141
 -0.007  -0.007  -0.002  -0.058   0.035   0.070  -0.053   0.025
  0.001   0.006  -0.006  -0.055   0.119   0.141  -0.050   0.098
 -0.004  -0.004   0.003   0.033  -0.052  -0.006   0.023  -0.043
  0.004   0.005   0.008   0.105   0.009  -0.017   0.079   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001  -0.002  -0.000  -0.002   0.002   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001
 -0.004   0.833   0.002  -0.196   0.278   0.027   0.210  -0.297  -0.027  -0.005   0.008   0.001   0.238   0.030  -0.054  -0.001
  0.005   0.002   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.001
  0.001  -0.196  -0.001   3.206  -0.499  -0.602  -1.293   0.537   0.641   0.035  -0.014  -0.015   0.066  -0.004  -0.062  -0.074
 -0.002   0.278  -0.000  -0.499   3.741   0.347   0.537  -1.866  -0.376  -0.014   0.050   0.009   0.012  -0.015   0.072   0.041
 -0.000   0.027  -0.000  -0.602   0.347   2.914   0.641  -0.376  -0.980  -0.015   0.009   0.027   0.030  -0.039  -0.020  -0.009
 -0.002   0.210   0.001  -1.293   0.537   0.641   1.388  -0.578  -0.681  -0.036   0.014   0.017  -0.072   0.006   0.067   0.080
  0.002  -0.297  -0.000   0.537  -1.866  -0.376  -0.578   2.001   0.406   0.014  -0.051  -0.010  -0.013   0.014  -0.077  -0.043
  0.000  -0.027   0.000   0.641  -0.376  -0.980  -0.681   0.406   1.053   0.017  -0.010  -0.027  -0.033   0.042   0.022   0.011
 -0.000  -0.005  -0.000   0.035  -0.014  -0.015  -0.036   0.014   0.017   0.001  -0.000  -0.000   0.002  -0.002  -0.002  -0.002
 -0.000   0.008  -0.000  -0.014   0.050   0.009   0.014  -0.051  -0.010  -0.000   0.001   0.000   0.001   0.001   0.001   0.000
 -0.000   0.001  -0.000  -0.015   0.009   0.027   0.017  -0.010  -0.027  -0.000   0.000   0.001   0.001  -0.001  -0.001  -0.002
  0.002   0.238  -0.001   0.066   0.012   0.030  -0.072  -0.013  -0.033   0.002   0.001   0.001   1.998   0.017  -0.002  -0.014
  0.001   0.030  -0.001  -0.004  -0.015  -0.039   0.006   0.014   0.042  -0.002   0.001  -0.001   0.017   1.747   0.150   0.222
 -0.001  -0.054   0.001  -0.062   0.072  -0.020   0.067  -0.077   0.022  -0.002   0.001  -0.001  -0.002   0.150   1.948  -0.122
 -0.001  -0.001   0.001  -0.074   0.041  -0.009   0.080  -0.043   0.011  -0.002   0.000  -0.002  -0.014   0.222  -0.122   1.858
  0.000   0.031  -0.000  -0.062   0.021  -0.029   0.068  -0.023   0.032  -0.003   0.001  -0.001  -0.002  -0.023   0.014   0.021
  0.002  -0.070  -0.000  -0.011  -0.032  -0.002   0.012   0.035   0.002  -0.000  -0.001  -0.000  -0.038   0.006  -0.008  -0.003
  0.001  -0.062  -0.000   0.068  -0.077  -0.028  -0.074   0.085   0.031   0.002  -0.002  -0.001   0.007  -0.021  -0.014  -0.015
 -0.001   0.039   0.000  -0.025  -0.006   0.029   0.028   0.006  -0.031  -0.001  -0.000   0.001  -0.008  -0.013  -0.040   0.012
 -0.000   0.041   0.000  -0.023   0.022   0.019   0.025  -0.024  -0.021  -0.001   0.001   0.001  -0.004  -0.015   0.013  -0.036
  0.000  -0.016  -0.000   0.033  -0.027  -0.007  -0.036   0.029   0.008   0.001  -0.001  -0.000   0.002   0.001  -0.004  -0.005
 -0.000  -0.009  -0.000  -0.001  -0.004   0.000   0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.001
 -0.000  -0.007  -0.000   0.008  -0.010  -0.004  -0.009   0.011   0.004   0.000  -0.000  -0.000   0.001   0.004  -0.002  -0.003
  0.000   0.005   0.000  -0.003  -0.001   0.004   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.000  -0.002   0.001   0.002
  0.000   0.005   0.000  -0.003   0.002   0.002   0.003  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.003   0.002   0.002
 -0.000  -0.002  -0.000   0.004  -0.003  -0.001  -0.005   0.004   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.001  -0.005  -0.000  -0.005  -0.003   0.038   0.008   0.002  -0.027  -0.000  -0.000   0.001   0.004  -0.001  -0.001  -0.001
 -0.000   0.022   0.000  -0.027   0.093   0.022   0.029  -0.085  -0.022  -0.001   0.002   0.001   0.003  -0.002   0.006   0.002
 -0.000   0.028   0.000  -0.051   0.069   0.024   0.046  -0.065  -0.026  -0.001   0.002   0.001  -0.003  -0.004   0.002   0.008
 -0.001   0.009   0.000  -0.004  -0.001  -0.002   0.005  -0.004  -0.000  -0.000   0.000  -0.000   0.000   0.003   0.007  -0.001
  0.001  -0.014  -0.000   0.020  -0.051  -0.040  -0.022   0.049   0.034   0.001  -0.001  -0.001   0.003   0.006   0.003   0.001
 -0.001   0.015   0.000  -0.031   0.023  -0.004   0.029  -0.021   0.003  -0.001   0.001  -0.000  -0.002  -0.003   0.003   0.008
  0.001   0.006   0.000  -0.048   0.012   0.023   0.039  -0.014  -0.023  -0.001   0.000   0.001   0.003  -0.003   0.001   0.002
  0.000  -0.000  -0.000   0.000  -0.000   0.007   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.002   0.010   0.003   0.002  -0.005  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.006   0.007   0.001   0.003  -0.004  -0.002  -0.000   0.000   0.000  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   0.000
  0.000  -0.001  -0.000   0.001  -0.004  -0.006  -0.002   0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000   0.001   0.000  -0.003   0.002  -0.001   0.002  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.008   0.001   0.002   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.001  -0.040   0.001   0.041  -0.031  -0.023  -0.044   0.033   0.024   0.001  -0.001  -0.001   0.024  -0.117   0.056   0.094
 -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   0.001  -0.000  -0.000
  0.000   0.041  -0.000  -0.039   0.034   0.020   0.036  -0.032  -0.021  -0.002   0.002   0.001  -0.007   0.096  -0.057  -0.075
  0.001  -0.031   0.000   0.034  -0.038  -0.020  -0.032   0.030   0.019   0.002  -0.003  -0.001   0.004  -0.098   0.052   0.078
 -0.000  -0.023   0.000   0.020  -0.020  -0.018  -0.021   0.019   0.015   0.001  -0.001  -0.001   0.013  -0.057   0.032   0.046
 -0.000  -0.044   0.000   0.036  -0.032  -0.021  -0.033   0.029   0.021   0.001  -0.001  -0.001   0.008  -0.104   0.062   0.081
 -0.001   0.033  -0.000  -0.032   0.030   0.019   0.029  -0.019  -0.016  -0.001   0.001   0.001  -0.004   0.106  -0.056  -0.084
  0.000   0.024  -0.000  -0.021   0.019   0.015   0.021  -0.016  -0.011  -0.001   0.001   0.001  -0.014   0.062  -0.034  -0.050
 -0.000   0.001  -0.000  -0.002   0.002   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.002  -0.003
  0.000  -0.001   0.000   0.002  -0.003  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.004   0.002   0.003
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.002
  0.000   0.024   0.000  -0.007   0.004   0.013   0.008  -0.004  -0.014  -0.000  -0.000   0.000  -0.008   0.033  -0.016  -0.027
 -0.000  -0.117   0.001   0.096  -0.098  -0.057  -0.104   0.106   0.062   0.003  -0.004  -0.002   0.033  -0.279   0.147   0.220
  0.000   0.056  -0.000  -0.057   0.052   0.032   0.062  -0.056  -0.034  -0.002   0.002   0.001  -0.016   0.147  -0.079  -0.117
  0.000   0.094  -0.000  -0.075   0.078   0.046   0.081  -0.084  -0.050  -0.003   0.003   0.002  -0.027   0.220  -0.117  -0.175
 -0.000  -0.008   0.000   0.004  -0.008  -0.006  -0.005   0.009   0.006   0.000  -0.000  -0.000   0.002  -0.020   0.011   0.016
 -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.006  -0.003  -0.001   0.003
 -0.001   0.015  -0.000  -0.012   0.012   0.007   0.012  -0.012  -0.007  -0.000   0.000   0.000  -0.004   0.044  -0.022  -0.031
  0.001  -0.008   0.000   0.006  -0.006  -0.004  -0.006   0.006   0.004   0.000  -0.000  -0.000  -0.000  -0.022   0.015   0.018
  0.000  -0.012   0.000   0.009  -0.009  -0.006  -0.009   0.010   0.006   0.000  -0.000  -0.000   0.003  -0.031   0.018   0.029
 -0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.004  -0.002  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -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  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.001  -0.001   0.000   0.003  -0.002  -0.004  -0.001  -0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.002   0.001   0.002
  0.001  -0.000   0.000   0.003  -0.004   0.000   0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.005   0.003   0.002
  0.000   0.001   0.000   0.002   0.005  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.002   0.002  -0.003  -0.001
 -0.001  -0.001  -0.000   0.001   0.002   0.003  -0.002   0.002   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.001
  0.000  -0.001   0.000   0.004  -0.001   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.005   0.002   0.001
 -0.000  -0.001   0.000   0.003  -0.001  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.004   0.001   0.003
 -0.000  -0.000   0.000  -0.000   0.000  -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  -0.004  -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   0.000   0.003  -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   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.003   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0065: real time      0.0065
    FORNL :  cpu time      0.2870: real time      0.2877
    STRESS:  cpu time      2.6231: real time      2.6305
    FORCOR:  cpu time      0.4166: real time      0.4177
    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  1014.46115  1014.46115  1014.46115
  Ewald    -377.85326  -964.88135 -3987.47919 -1168.00180    38.08896 -1601.64513
  Hartree 22713.35112 22111.09384 19542.55787 -1079.82787   109.95596 -1710.57770
  E(xc)   -4576.45776 -4576.83296 -4575.38722    -0.37653     0.49986    -0.45446
  Local  -37749.10769-36549.89837-30964.56387  2236.12268  -158.45114  3322.50385
  n-local   458.83402   449.03866   435.96968     9.90988    -5.50894     4.03574
  augment  3756.52397  3753.38511  3751.94052     4.22628     3.30827    -2.72058
  Kinetic 14760.77665 14763.91589 14783.09308    -2.09852    12.13800   -11.09122
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.52820     0.28196     0.59202    -0.04587     0.03097     0.05048
  in kB       0.37505     0.20021     0.42037    -0.03257     0.02199     0.03585
  external pressure =        0.33 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2256.41
      direct lattice vectors                 reciprocal lattice vectors
    13.672973828  0.294701451  0.171067900     0.072264964  0.040815314 -0.000615477
    -6.582217516 11.651739758 -0.153199864    -0.001835407  0.084795407  0.000620505
     0.174907125 -0.098630141 13.995707320    -0.000903377  0.000429307  0.071464795

  length of vectors
    13.677219252 13.383276766 13.997147702     0.082996950  0.084817538  0.071471794


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.873E+03 0.474E+03 0.669E+02   -.877E+03 -.467E+03 -.787E+02   0.340E+01 -.722E+01 0.119E+02
   -.186E+02 0.275E+03 0.223E+03   0.125E+02 -.274E+03 -.222E+03   0.608E+01 -.162E+01 -.170E+01
   -.287E+02 -.243E+03 -.143E+03   0.286E+02 0.254E+03 0.145E+03   0.123E+00 -.115E+02 -.223E+01
   -.185E+03 -.284E+03 0.159E+03   0.186E+03 0.286E+03 -.159E+03   -.624E+00 -.176E+01 0.670E+00
   -.341E+03 0.857E+02 -.108E+04   0.348E+03 -.777E+02 0.111E+04   -.666E+01 -.800E+01 -.339E+02
   -.549E+02 -.292E+03 -.234E+03   0.529E+02 0.292E+03 0.237E+03   0.196E+01 0.280E+00 -.222E+01
   -.267E+03 -.191E+03 0.241E+03   0.268E+03 0.191E+03 -.242E+03   -.165E+01 -.154E+00 0.117E+01
   0.891E+01 0.372E+03 0.337E+03   -.170E+02 -.364E+03 -.326E+03   0.810E+01 -.818E+01 -.110E+02
   0.299E+02 0.341E+03 0.210E+03   -.289E+02 -.339E+03 -.209E+03   -.994E+00 -.179E+01 -.107E+01
   -.179E+03 -.168E+03 0.100E+03   0.179E+03 0.162E+03 -.104E+03   -.350E+00 0.631E+01 0.407E+01
   0.565E+02 0.299E+03 0.153E+03   -.444E+02 -.299E+03 -.153E+03   -.121E+02 0.185E+00 0.603E+00
   -.221E+03 -.632E+02 -.268E+03   0.227E+03 0.550E+02 0.267E+03   -.625E+01 0.814E+01 0.929E+00
   0.193E+02 -.263E+03 -.113E+03   -.234E+02 0.262E+03 0.113E+03   0.410E+01 0.616E+00 -.463E-01
   0.252E+03 -.350E+02 0.278E+03   -.253E+03 0.372E+02 -.270E+03   0.882E+00 -.210E+01 -.743E+01
   -.257E+03 -.144E+03 0.165E+03   0.257E+03 0.143E+03 -.174E+03   0.406E+00 0.564E+00 0.894E+01
   -.751E+02 0.313E+03 0.355E+03   0.783E+02 -.317E+03 -.360E+03   -.319E+01 0.424E+01 0.461E+01
   -.178E+03 0.175E+02 -.311E+03   0.178E+03 -.212E+02 0.312E+03   -.460E+00 0.379E+01 -.903E+00
   -.310E+03 0.165E+03 -.262E+03   0.311E+03 -.170E+03 0.252E+03   -.121E+01 0.424E+01 0.926E+01
   0.237E+03 -.381E+02 0.287E+03   -.237E+03 0.412E+02 -.275E+03   0.446E+00 -.310E+01 -.123E+02
   0.303E+03 -.168E+03 0.135E+03   -.295E+03 0.164E+03 -.144E+03   -.860E+01 0.360E+01 0.872E+01
   -.274E+02 -.300E+03 -.230E+03   0.171E+02 0.302E+03 0.231E+03   0.103E+02 -.167E+01 -.151E+01
   0.199E+03 0.162E+03 -.150E+03   -.200E+03 -.156E+03 0.155E+03   0.120E+01 -.672E+01 -.451E+01
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 -----------------------------------------------------------------------------------------------
   -.501E+01 0.193E+02 -.258E+02   -.441E-12 0.281E-12 0.952E-12   0.517E+01 -.194E+02 0.260E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71729      3.26306      5.57328         0.023668     -0.009451      0.022530
     -1.17921      5.09693      7.63957         0.001845      0.015125     -0.011937
     12.07755      2.98352      1.46941         0.007035      0.003764     -0.010272
      3.23834      7.71551      7.86080         0.008522      0.002359     -0.000436
      4.64495      4.03815      8.08935         0.002400     -0.008740     -0.011404
     -1.14395     10.32179     10.72954        -0.014606     -0.008475     -0.012814
      8.49882      6.75729      3.16651        -0.001179     -0.000688     -0.010747
      8.37556      1.61449      3.24686        -0.012501     -0.002008      0.014210
      8.70601      9.10275     12.76144         0.003577      0.001790      0.006757
     -3.60021     11.40429     12.53863        -0.006008     -0.021567     -0.000621
      5.62971      8.83718     12.58533         0.028081     -0.007297     -0.012512
     -5.10828      9.11643      1.63664         0.012667      0.003326     -0.015168
      1.58952      2.89801      1.34040        -0.007174     -0.004165      0.016602
     12.33527      2.82308     12.48364        -0.045833      0.032459     -0.008450
      9.89957      4.27524      3.36242         0.014070     -0.011017     -0.022707
      5.29007      1.65630      3.09126         0.003151     -0.015908      0.017399
      1.66046      5.11565     10.98995         0.004398      0.017874      0.028996
      8.71095      1.32367      6.19518         0.029418     -0.022668      0.019132
     -1.10893     10.40582      7.68138         0.018179     -0.006327      0.041025
      5.51654      6.80767      3.19013        -0.011823      0.013046     -0.016432
      1.88478     10.51847     10.92049        -0.018292     -0.018077     -0.000554
     -2.61663      7.78422     10.62311         0.016027     -0.010981      0.027387
      8.63872      6.53645      6.34500         0.001456     -0.004141      0.011574
     -1.37234      5.03151     10.79173        -0.038546      0.054012     -0.004191
      5.56094      1.46895      6.35506         0.002535      0.016249     -0.002692
      5.65928      6.41788      6.43868         0.003507     -0.014941      0.016310
     -2.70040      7.68293      7.46652         0.047457      0.030738      0.010436
      3.63508      4.37759      2.85910        -0.009965     -0.012845      0.001868
      3.25972      7.73777     11.05430        -0.019855     -0.033952      0.008765
     10.23694      4.06686      6.47687         0.004930      0.013059      0.012771
      2.95701      0.24811      1.82526        -0.001146      0.001182     -0.009698
      1.76115      5.19806      7.75281         0.003707     -0.003643     -0.024224
      2.02101     10.37934      7.72721        -0.015999     -0.013518     -0.019463
      1.88366      2.46348     12.24076        -0.002083     -0.010648     -0.030355
      5.35109      9.38767      1.65375         0.022922      0.000683      0.013928
      4.31628     11.66055     12.27221         0.013335     -0.005942     -0.003798
     10.68258      0.38356      1.44645        -0.004289      0.009175      0.025736
     11.93274      1.23012      1.44929         0.013828      0.022702      0.006611
     -1.15852      8.69528     10.52936         0.016307      0.019895     -0.000799
     -0.00579      5.24850     11.43924        -0.041103     -0.009858      0.000272
     -1.66787      6.52105      7.05426         0.016491     -0.000853     -0.014833
      2.11632      6.64876      7.29208         0.001665      0.014146     -0.015461
      7.02006      1.76044      6.62184        -0.047284      0.009327      0.005497
      5.11929     10.42132     11.99335        -0.008187      0.001632     -0.007005
      6.77706      9.84822      1.71402        -0.017436      0.002569     -0.008031
     -5.03641     10.43926     12.58833        -0.008937     -0.013962     -0.007477
      8.55186      3.17890      3.44074        -0.012806     -0.008746      0.014495
      5.29909      4.91840      6.71546         0.007470      0.011554     -0.004881
      4.64039      3.22422      2.65549         0.000217      0.014290     -0.014529
      2.48074      8.95555     11.47477        -0.006297     -0.002183      0.015969
      0.59512     10.04447      7.34661         0.040046      0.002753      0.000822
      9.30894      5.08728      7.13828         0.013174     -0.006714     -0.004590
      0.36523      2.35913     12.08551        -0.015245     -0.018506     -0.023786
      2.11735      1.48060      2.20369         0.006423     -0.017363     -0.006854
      7.02999      6.54409      2.49809        -0.006198     -0.010897     -0.002446
     11.16837      3.36472      2.67851         0.002727     -0.000065     -0.006842
     -2.26054     10.74941     11.76051         0.007880     -0.019822     -0.017107
     -1.90117      3.64078     11.06687         0.009042     -0.014403     -0.002095
     -2.05035      3.85101      7.09681        -0.005996      0.001941     -0.012267
      4.67492      7.26634      7.31579         0.011280     -0.000290      0.008790
      5.12839      0.06538      6.67063         0.018391      0.036051     -0.023515
      4.68460      7.75789     11.54377        -0.019132     -0.019213     -0.010601
      4.93538      8.43041      2.74752        -0.003596     -0.005662      0.004523
      4.26298      0.34091      2.63777        -0.008184      0.003554     -0.006077
     -3.91773      7.53217      6.57660        -0.013662      0.011052     -0.020952
      2.38426      3.61838     11.35290         0.015121     -0.005611     -0.020500
      2.46989      4.29126      1.89582         0.006285      0.014052     -0.007519
      2.99506     11.70989     11.55296        -0.022896      0.005666     -0.000835
      8.86267      8.32074      3.08605        -0.003840     -0.000801      0.009587
      2.56544     11.59777      7.02834         0.007533      0.022620      0.015239
      2.83483      4.21696      7.26751         0.015256     -0.006147      0.004354
     -3.97639      8.29247     11.45179        -0.023208      0.004076      0.005507
      9.45060      0.98653      2.06173         0.008960     -0.011090     -0.011531
     -0.07602      3.01300      1.53058        -0.034132     -0.000890      0.001955
      0.29006     10.82398     11.26992        -0.003193     -0.001960      0.036145
     -2.33063      6.11135     11.16655         0.041511     -0.051016     -0.005447
      0.38925      4.86254      7.11783        -0.007942      0.005649     -0.017885
      2.89589      9.15224      7.22911        -0.002540      0.031805      0.003695
      4.66041      2.49328      7.18704         0.000775      0.015983      0.035607
      7.24876      8.48375     12.44762         0.012641      0.003623     -0.002917
      4.40901     10.68335      2.00000        -0.016465     -0.003892      0.004976
      2.56326      1.20457     11.77651         0.013266     -0.006324     -0.026998
      9.61395      5.76505      2.57345        -0.005816      0.011798     -0.014831
      7.00981      6.74418      7.02421         0.011968      0.007860      0.004909
      6.90581      1.25835      2.74079         0.002450      0.005813     -0.004303
     -1.98779      8.98224      7.15710        -0.019188     -0.022607     -0.008662
      2.56995      6.47683     11.51931         0.022586      0.003399     -0.001571
      4.31715      5.71003      2.61535        -0.006086      0.011339      0.007813
     11.69355      1.23963     12.15038        -0.002419      0.012137     -0.018370
     -4.37049     10.64555      2.07329         0.001202      0.006450      0.001729
      9.73190      2.65153      6.70384         0.009723      0.006065     -0.006993
     11.74679      3.29869     14.00630         0.014232     -0.007868     -0.004418
     -1.38326     10.97205      9.24271         0.016963      0.002888      0.008198
     -1.12069      5.09776      9.23180         0.012627      0.012207      0.008472
      3.28132      7.69022      9.46368        -0.004686     -0.000398      0.045079
      5.10284      1.86824      4.92536         0.023397     -0.009044     -0.007892
      4.88993      8.93575      0.27580        -0.015151      0.000458      0.021961
      3.28411      0.28543      0.33980         0.000492      0.005860      0.019665
     10.54344      4.41417      5.05360         0.007775      0.005742      0.027223
      5.41461      6.73998      4.99593        -0.002628      0.005913      0.023312
     -3.06029      7.46901      8.90828        -0.005484      0.000092     -0.027357
      1.67397      5.20243      9.23958         0.001284      0.005326     -0.006694
      3.06500      4.32982      4.29315        -0.035271      0.004356     -0.016800
      3.87128     11.58962     13.82029        -0.014606     -0.006540      0.008109
     -4.65881      8.52006      0.09146        -0.004966     -0.004577     -0.019257
      8.79092      0.81557      4.57849        -0.009694     -0.015741     -0.016727
      2.25903     10.47586      9.20740        -0.014454     -0.016459      0.017740
      2.24657      2.79350     13.67249        -0.000022      0.000679      0.017205
      8.33130      6.29777      4.72406        -0.005827     -0.011661      0.005242
 -----------------------------------------------------------------------------------
    total drift:                                0.155376     -0.076847      0.170148


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.19886435 eV

  energy  without entropy=    -1001.17889108  energy(sigma->0) =    -1001.18887772
 


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


    POTLOK:  cpu time      2.3244: real time      2.3303


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


 stress matrix after NEB project (eV)
      0.52820     -0.04515      0.05048
     -0.04587      0.28196      0.03073
      0.05104      0.03097      0.59202
  FORCES: max atom, RMS     0.066488    0.027000
  FORCE total and by dimension    0.281892    0.054012
  Stress total and by dimension    0.848644    0.592025


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


    WAVPRE:  cpu time     10.5459: real time     10.8370
    FEWALD:  cpu time      0.0030: real time      0.0032
    GENKIN:  cpu time      0.0022: real time      0.0022

 real space projection operators:
  total allocation   :      42399.41 KBytes
  max/ min on nodes  :       1610.21        926.62

    ORTHCH:  cpu time      0.1695: real time      0.1700
    POTLOK:  cpu time      2.2952: real time      2.3010
    EDDIAG:  cpu time      0.4795: real time      0.4806
     LOOP+:  cpu time    476.0479: real time    477.5496


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




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


    TRIAL :  cpu time      2.8625: real time      2.8698
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.8709: real time      2.8782

 eigenvalue-minimisations  :  3110
 total energy-change (2. order) : 0.3306974E-02  (-0.1373339E+00)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872649 magnetization      -0.5515054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64346.43061557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.09550447
  PAW double counting   =     84647.60959292   -92083.60090863
  entropy T*S    EENTRO =        -0.02480660
  eigenvalues    EBANDS =    -21680.00567050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19555739 eV

  energy without entropy =    -1001.17075078  energy(sigma->0) =    -1001.18315408


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




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


    TRIAL :  cpu time      3.0237: real time      3.0314
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.0256: real time      3.0333

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.6242903E-02  (-0.6242900E-02)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872649 magnetization      -0.5515054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64346.43061557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.09550447
  PAW double counting   =     84647.60959292   -92083.60090863
  entropy T*S    EENTRO =        -0.02480768
  eigenvalues    EBANDS =    -21680.01191232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20180029 eV

  energy without entropy =    -1001.17699261  energy(sigma->0) =    -1001.18939645


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




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


    TRIAL :  cpu time      3.4050: real time      3.4136
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.4066: real time      3.4154

 eigenvalue-minimisations  :  4070
 total energy-change (2. order) :-0.5227492E-03  (-0.5227498E-03)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872649 magnetization      -0.5515054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64346.43061557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.09550447
  PAW double counting   =     84647.60959292   -92083.60090863
  entropy T*S    EENTRO =        -0.02480773
  eigenvalues    EBANDS =    -21680.01243502
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20232304 eV

  energy without entropy =    -1001.17751531  energy(sigma->0) =    -1001.18991917


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




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


    TRIAL :  cpu time      3.1598: real time      3.1678
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1614: real time      3.1696

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.4559674E-04  (-0.4559759E-04)
 number of electron     771.0000254 magnetization      -1.0000000
 augmentation part      163.9872649 magnetization      -0.5515054

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64346.43061557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.09550447
  PAW double counting   =     84647.60959292   -92083.60090863
  entropy T*S    EENTRO =        -0.02480773
  eigenvalues    EBANDS =    -21680.01248062
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20236863 eV

  energy without entropy =    -1001.17756090  energy(sigma->0) =    -1001.18996477


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




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


    TRIAL :  cpu time      3.4257: real time      3.4343
    CORREC:  cpu time      0.0008: real time      0.0008
    CHARGE:  cpu time      0.1635: real time      0.1639
    --------------------------------------------
      LOOP:  cpu time      3.5912: real time      3.6003

 eigenvalue-minimisations  :  4010
 total energy-change (2. order) :-0.1022378E-04  (-0.1022280E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      164.0009937 magnetization      -0.5115944

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64346.43061557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.09550447
  PAW double counting   =     84647.60959292   -92083.60090863
  entropy T*S    EENTRO =        -0.02480773
  eigenvalues    EBANDS =    -21680.01249084
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20237886 eV

  energy without entropy =    -1001.17757113  energy(sigma->0) =    -1001.18997499


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




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


    POTLOK:  cpu time      0.4711: real time      0.4724
    SETDIJ:  cpu time      1.7846: real time      1.7891
    TRIAL :  cpu time      1.7653: real time      1.7701
    CORREC:  cpu time      3.1489: real time      3.1571
    CHARGE:  cpu time      0.1499: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.3212: real time      7.3406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1298484E+00  (-0.1414290E+00)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9119466 magnetization      -0.5400593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64390.63416450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.86834083
  PAW double counting   =     84631.29657543   -92068.27952789
  entropy T*S    EENTRO =        -0.02105657
  eigenvalues    EBANDS =    -21636.46029310
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.07253043 eV

  energy without entropy =    -1001.05147386  energy(sigma->0) =    -1001.06200214


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




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


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8492: real time      1.8539
    TRIAL :  cpu time      1.6965: real time      1.7011
    CORREC:  cpu time      3.1659: real time      3.1740
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.3059: real time      7.3250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7934832E-01  (-0.4031120E-01)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9552858 magnetization      -0.5518348

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64361.84635569
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.13348919
  PAW double counting   =     84597.10796595   -92026.01048371
  entropy T*S    EENTRO =        -0.01952032
  eigenvalues    EBANDS =    -21672.67678444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.15187875 eV

  energy without entropy =    -1001.13235842  energy(sigma->0) =    -1001.14211858


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




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


    POTLOK:  cpu time      0.4374: real time      0.4386
    SETDIJ:  cpu time      1.8546: real time      1.8591
    TRIAL :  cpu time      1.8045: real time      1.8094
    CORREC:  cpu time      3.1333: real time      3.1414
    CHARGE:  cpu time      0.1539: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.3848: real time      7.4044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4004119E-01  (-0.1133418E-02)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9609100 magnetization      -0.5505857

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64364.66599607
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.34518791
  PAW double counting   =     84599.71467290   -92033.39055485
  entropy T*S    EENTRO =        -0.01987287
  eigenvalues    EBANDS =    -21665.33705603
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19191994 eV

  energy without entropy =    -1001.17204707  energy(sigma->0) =    -1001.18198350


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




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


    POTLOK:  cpu time      0.4383: real time      0.4393
    SETDIJ:  cpu time      1.8699: real time      1.8747
    TRIAL :  cpu time      1.6868: real time      1.6913
    CORREC:  cpu time      3.1707: real time      3.1788
    CHARGE:  cpu time      0.1478: real time      0.1481
    --------------------------------------------
      LOOP:  cpu time      7.3145: real time      7.3337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1146493E-02  (-0.7180118E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9564119 magnetization      -0.5494977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64366.26233490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.36297911
  PAW double counting   =     84603.28985011   -92037.60295568
  entropy T*S    EENTRO =        -0.02020600
  eigenvalues    EBANDS =    -21663.12207873
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19306643 eV

  energy without entropy =    -1001.17286043  energy(sigma->0) =    -1001.18296343


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




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


    POTLOK:  cpu time      0.4391: real time      0.4401
    SETDIJ:  cpu time      1.8699: real time      1.8746
    TRIAL :  cpu time      1.8254: real time      1.8303
    CORREC:  cpu time      3.1459: real time      3.1540
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.4288: real time      7.4483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6915292E-03  (-0.3548931E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9500683 magnetization      -0.5499082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64365.70918031
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.27920155
  PAW double counting   =     84606.63306897   -92040.72081600
  entropy T*S    EENTRO =        -0.02013871
  eigenvalues    EBANDS =    -21663.81717270
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19375796 eV

  energy without entropy =    -1001.17361925  energy(sigma->0) =    -1001.18368861


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




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


    POTLOK:  cpu time      0.4465: real time      0.4477
    SETDIJ:  cpu time      1.8642: real time      1.8689
    TRIAL :  cpu time      1.6956: real time      1.7000
    CORREC:  cpu time      3.1677: real time      3.1761
    CHARGE:  cpu time      0.1441: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.3187: real time      7.3405

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3371815E-03  (-0.9135208E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9439311 magnetization      -0.5503014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64363.68712593
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.16788119
  PAW double counting   =     84608.49487402   -92042.31157529
  entropy T*S    EENTRO =        -0.02000329
  eigenvalues    EBANDS =    -21665.99935695
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19409514 eV

  energy without entropy =    -1001.17409186  energy(sigma->0) =    -1001.18409350


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




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


    POTLOK:  cpu time      0.4622: real time      0.4633
    SETDIJ:  cpu time      1.8557: real time      1.8604
    TRIAL :  cpu time      1.7590: real time      1.7637
    CORREC:  cpu time      3.1485: real time      3.1567
    CHARGE:  cpu time      0.1796: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      7.4062: real time      7.4254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8974198E-03  (-0.2045561E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9438122 magnetization      -0.5504164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64360.02193128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.91765664
  PAW double counting   =     84616.95128998   -92051.31419506
  entropy T*S    EENTRO =        -0.01999603
  eigenvalues    EBANDS =    -21668.86915609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19499256 eV

  energy without entropy =    -1001.17499653  energy(sigma->0) =    -1001.18499455


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




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


    POTLOK:  cpu time      0.4516: real time      0.4528
    SETDIJ:  cpu time      1.8534: real time      1.8579
    TRIAL :  cpu time      1.6855: real time      1.6900
    CORREC:  cpu time      3.1481: real time      3.1562
    CHARGE:  cpu time      0.1443: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.2837: real time      7.3027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2095874E-03  (-0.1553321E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9403304 magnetization      -0.5514070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64359.57475496
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.87115328
  PAW double counting   =     84619.27947402   -92053.92068712
  entropy T*S    EENTRO =        -0.01987774
  eigenvalues    EBANDS =    -21668.99173786
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19520215 eV

  energy without entropy =    -1001.17532441  energy(sigma->0) =    -1001.18526328


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




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


    POTLOK:  cpu time      0.4447: real time      0.4459
    SETDIJ:  cpu time      1.8613: real time      1.8659
    TRIAL :  cpu time      1.7851: real time      1.7899
    CORREC:  cpu time      3.1593: real time      3.1675
    CHARGE:  cpu time      0.1564: real time      0.1567
    --------------------------------------------
      LOOP:  cpu time      7.4078: real time      7.4272

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1725817E-03  (-0.2638879E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9415242 magnetization      -0.5513691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.37837460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80807806
  PAW double counting   =     84620.04182167   -92054.57951502
  entropy T*S    EENTRO =        -0.02001003
  eigenvalues    EBANDS =    -21670.22885363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19537473 eV

  energy without entropy =    -1001.17536471  energy(sigma->0) =    -1001.18536972


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




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


    POTLOK:  cpu time      0.4418: real time      0.4428
    SETDIJ:  cpu time      1.8555: real time      1.8601
    TRIAL :  cpu time      1.6942: real time      1.6988
    CORREC:  cpu time      3.1631: real time      3.1713
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.3029: real time      7.3222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1762464E-04  (-0.4441083E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9418106 magnetization      -0.5519171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.80436281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.72358138
  PAW double counting   =     84623.34290564   -92058.19386650
  entropy T*S    EENTRO =        -0.01987285
  eigenvalues    EBANDS =    -21670.40498658
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19539236 eV

  energy without entropy =    -1001.17551951  energy(sigma->0) =    -1001.18545593


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




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


    POTLOK:  cpu time      0.4874: real time      0.4887
    SETDIJ:  cpu time      1.8603: real time      1.8650
    TRIAL :  cpu time      1.8560: real time      1.8607
    CORREC:  cpu time      3.1633: real time      3.1716
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.5073: real time      7.5271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4461761E-03  (-0.9931813E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9461288 magnetization      -0.5512460

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.17087044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71477248
  PAW double counting   =     84622.04073211   -92056.75955191
  entropy T*S    EENTRO =        -0.01995080
  eigenvalues    EBANDS =    -21671.16239444
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19583853 eV

  energy without entropy =    -1001.17588774  energy(sigma->0) =    -1001.18586314


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




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


    POTLOK:  cpu time      0.4400: real time      0.4411
    SETDIJ:  cpu time      1.8924: real time      1.8971
    TRIAL :  cpu time      1.6921: real time      1.6966
    CORREC:  cpu time      3.1538: real time      3.1619
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.3260: real time      7.3450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1002916E-03  (-0.6227311E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9493324 magnetization      -0.5513720

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.74086672
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73582964
  PAW double counting   =     84622.14385100   -92057.06023777
  entropy T*S    EENTRO =        -0.01990282
  eigenvalues    EBANDS =    -21670.41591071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19593883 eV

  energy without entropy =    -1001.17603600  energy(sigma->0) =    -1001.18598742


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




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


    POTLOK:  cpu time      0.4658: real time      0.4670
    SETDIJ:  cpu time      1.8428: real time      1.8473
    TRIAL :  cpu time      1.8059: real time      1.8107
    CORREC:  cpu time      3.2374: real time      3.2457
    CHARGE:  cpu time      0.1572: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.5101: real time      7.5296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6212994E-04  (-0.1005781E-03)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9617985 magnetization      -0.5504350

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.64415850
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74347909
  PAW double counting   =     84621.00404124   -92055.88927094
  entropy T*S    EENTRO =        -0.02004382
  eigenvalues    EBANDS =    -21670.55153555
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19600096 eV

  energy without entropy =    -1001.17595713  energy(sigma->0) =    -1001.18597904


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




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


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.8772: real time      1.8819
    TRIAL :  cpu time      1.6889: real time      1.6934
    CORREC:  cpu time      3.1864: real time      3.1947
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3468: real time      7.3660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7641397E-04  (-0.6594414E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9675816 magnetization      -0.5509689

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.87277979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79944202
  PAW double counting   =     84619.59082767   -92054.69200007
  entropy T*S    EENTRO =        -0.01997599
  eigenvalues    EBANDS =    -21669.16286990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19607737 eV

  energy without entropy =    -1001.17610138  energy(sigma->0) =    -1001.18608938


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




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


    POTLOK:  cpu time      0.4828: real time      0.4840
    SETDIJ:  cpu time      1.8474: real time      1.8521
    TRIAL :  cpu time      1.7848: real time      1.7896
    CORREC:  cpu time      3.2302: real time      3.2385
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.4893: real time      7.5089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6967234E-04  (-0.3639498E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9687178 magnetization      -0.5513267

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64359.03704796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82385536
  PAW double counting   =     84617.78939166   -92052.85511003
  entropy T*S    EENTRO =        -0.01995131
  eigenvalues    EBANDS =    -21669.05860662
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19614704 eV

  energy without entropy =    -1001.17619573  energy(sigma->0) =    -1001.18617139


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




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


    POTLOK:  cpu time      0.4548: real time      0.4560
    SETDIJ:  cpu time      1.8743: real time      1.8790
    TRIAL :  cpu time      1.7474: real time      1.7521
    CORREC:  cpu time      3.1408: real time      3.1489
    CHARGE:  cpu time      0.1459: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.3639: real time      7.3838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3476228E-04  (-0.1072146E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9684006 magnetization      -0.5513430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64359.20917418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83530600
  PAW double counting   =     84617.53085815   -92052.60664710
  entropy T*S    EENTRO =        -0.01996308
  eigenvalues    EBANDS =    -21668.88791990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19618180 eV

  energy without entropy =    -1001.17621873  energy(sigma->0) =    -1001.18620027


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




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


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.8549: real time      1.8595
    TRIAL :  cpu time      1.7884: real time      1.7932
    CORREC:  cpu time      3.1898: real time      3.1980
    CHARGE:  cpu time      0.1565: real time      0.1568
    --------------------------------------------
      LOOP:  cpu time      7.4506: real time      7.4699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7537470E-05  (-0.1027794E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9672870 magnetization      -0.5515090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64359.29521978
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83666724
  PAW double counting   =     84617.82431384   -92052.91493662
  entropy T*S    EENTRO =        -0.01993802
  eigenvalues    EBANDS =    -21668.78839747
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19618934 eV

  energy without entropy =    -1001.17625132  energy(sigma->0) =    -1001.18622033


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




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


    POTLOK:  cpu time      0.4436: real time      0.4448
    SETDIJ:  cpu time      1.8580: real time      1.8626
    TRIAL :  cpu time      1.7077: real time      1.7121
    CORREC:  cpu time      3.1683: real time      3.1765
    CHARGE:  cpu time      0.1440: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.3225: real time      7.3419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9619238E-05  (-0.1105689E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9665813 magnetization      -0.5513904

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64359.08259044
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82795289
  PAW double counting   =     84617.96551762   -92053.02174215
  entropy T*S    EENTRO =        -0.01995917
  eigenvalues    EBANDS =    -21669.02674538
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19619896 eV

  energy without entropy =    -1001.17623979  energy(sigma->0) =    -1001.18621937


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




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


    POTLOK:  cpu time      0.4736: real time      0.4748
    SETDIJ:  cpu time      1.8534: real time      1.8581
    TRIAL :  cpu time      1.8092: real time      1.8178
    CORREC:  cpu time      3.2700: real time      3.2795
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.5468: real time      7.5713

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8804025E-05  (-0.1526492E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9664277 magnetization      -0.5516261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64359.04176065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82087549
  PAW double counting   =     84618.53078361   -92053.60802111
  entropy T*S    EENTRO =        -0.01992024
  eigenvalues    EBANDS =    -21669.03947247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19620777 eV

  energy without entropy =    -1001.17628752  energy(sigma->0) =    -1001.18624764


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




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


    POTLOK:  cpu time      0.4416: real time      0.4428
    SETDIJ:  cpu time      1.8760: real time      1.8807
    TRIAL :  cpu time      1.6900: real time      1.6945
    CORREC:  cpu time      3.1743: real time      3.1826
    CHARGE:  cpu time      0.1460: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3289: real time      7.3485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1626553E-04  (-0.8137136E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9668328 magnetization      -0.5514268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.68949135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80265736
  PAW double counting   =     84619.09093853   -92054.22676304
  entropy T*S    EENTRO =        -0.01995082
  eigenvalues    EBANDS =    -21669.31499182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19622403 eV

  energy without entropy =    -1001.17627321  energy(sigma->0) =    -1001.18624862


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




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


    POTLOK:  cpu time      0.4477: real time      0.4488
    SETDIJ:  cpu time      1.8573: real time      1.8620
    TRIAL :  cpu time      1.8329: real time      1.8378
    CORREC:  cpu time      3.2391: real time      3.2476
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.5242: real time      7.5441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6926726E-05  (-0.1605811E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9670674 magnetization      -0.5514548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.66092933
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79426891
  PAW double counting   =     84619.70837941   -92054.90899042
  entropy T*S    EENTRO =        -0.01994265
  eigenvalues    EBANDS =    -21669.27035525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19623096 eV

  energy without entropy =    -1001.17628831  energy(sigma->0) =    -1001.18625963


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




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


    POTLOK:  cpu time      0.4689: real time      0.4702
    SETDIJ:  cpu time      1.8700: real time      1.8746
    TRIAL :  cpu time      1.7108: real time      1.7154
    CORREC:  cpu time      2.7127: real time      2.7195
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      6.9036: real time      6.9218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731106E-04  ( 0.2694672E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9677007 magnetization      -0.5514429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.21707988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76739677
  PAW double counting   =     84620.48832141   -92055.73682762
  entropy T*S    EENTRO =        -0.01994601
  eigenvalues    EBANDS =    -21669.63946283
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19624827 eV

  energy without entropy =    -1001.17630226  energy(sigma->0) =    -1001.18627526


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




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


    POTLOK:  cpu time      0.4887: real time      0.4900
    SETDIJ:  cpu time      1.8574: real time      1.8619
    TRIAL :  cpu time      1.7226: real time      1.7273
    CORREC:  cpu time      2.7438: real time      2.7518
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      6.9525: real time      6.9717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6182134E-05  ( 0.3039298E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9679355 magnetization      -0.5515615

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.15748259
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76225528
  PAW double counting   =     84620.69460112   -92055.98041940
  entropy T*S    EENTRO =        -0.01992901
  eigenvalues    EBANDS =    -21669.65660937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19625445 eV

  energy without entropy =    -1001.17632544  energy(sigma->0) =    -1001.18628994


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




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


    POTLOK:  cpu time      0.4432: real time      0.4443
    SETDIJ:  cpu time      1.8439: real time      1.8485
    TRIAL :  cpu time      1.8464: real time      1.8514
    CORREC:  cpu time      2.7622: real time      2.7692
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.0359: real time      7.0540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4506597E-05  ( 0.1061624E-04)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9689169 magnetization      -0.5515183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.08740935
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76059041
  PAW double counting   =     84620.59236358   -92055.87726637
  entropy T*S    EENTRO =        -0.01993961
  eigenvalues    EBANDS =    -21669.72595475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19625896 eV

  energy without entropy =    -1001.17631935  energy(sigma->0) =    -1001.18628915


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




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


    POTLOK:  cpu time      0.4415: real time      0.4425
    SETDIJ:  cpu time      1.8595: real time      1.8642
    TRIAL :  cpu time      1.7445: real time      1.7493
    CORREC:  cpu time      2.7843: real time      2.7913
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      6.9702: real time      6.9882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7458439E-05  ( 0.3676664E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9690126 magnetization      -0.5515695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.12017380
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76028963
  PAW double counting   =     84620.62870400   -92055.94584065
  entropy T*S    EENTRO =        -0.01993095
  eigenvalues    EBANDS =    -21669.66065253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19626642 eV

  energy without entropy =    -1001.17633547  energy(sigma->0) =    -1001.18630094


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




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


    POTLOK:  cpu time      0.4404: real time      0.4415
    SETDIJ:  cpu time      1.8680: real time      1.8727
    TRIAL :  cpu time      1.7724: real time      1.7771
    CORREC:  cpu time      2.6729: real time      2.6796
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      6.8968: real time      6.9148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3437890E-05  ( 0.6756535E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9697132 magnetization      -0.5514594

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.05874893
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75830476
  PAW double counting   =     84620.56330677   -92055.87216622
  entropy T*S    EENTRO =        -0.01994790
  eigenvalues    EBANDS =    -21669.72838182
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19626985 eV

  energy without entropy =    -1001.17632195  energy(sigma->0) =    -1001.18629590


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




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


    POTLOK:  cpu time      0.4437: real time      0.4448
    SETDIJ:  cpu time      1.8565: real time      1.8612
    TRIAL :  cpu time      1.7782: real time      1.7829
    CORREC:  cpu time      2.6906: real time      2.6973
    CHARGE:  cpu time      0.1514: real time      0.1518
    --------------------------------------------
      LOOP:  cpu time      6.9217: real time      6.9394

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5707334E-05  ( 0.1038474E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9700203 magnetization      -0.5515847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.08337595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75723081
  PAW double counting   =     84620.63230688   -92055.96106230
  entropy T*S    EENTRO =        -0.01992878
  eigenvalues    EBANDS =    -21669.68277363
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19627556 eV

  energy without entropy =    -1001.17634679  energy(sigma->0) =    -1001.18631117


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




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


    POTLOK:  cpu time      0.4975: real time      0.4987
    SETDIJ:  cpu time      1.8456: real time      1.8503
    TRIAL :  cpu time      1.7112: real time      1.7161
    CORREC:  cpu time      2.6636: real time      2.6704
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      6.8605: real time      6.8784

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5205846E-05  ( 0.1530137E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9711370 magnetization      -0.5515507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.00957693
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75555892
  PAW double counting   =     84620.53946046   -92055.87651113
  entropy T*S    EENTRO =        -0.01993589
  eigenvalues    EBANDS =    -21669.74662984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19628077 eV

  energy without entropy =    -1001.17634487  energy(sigma->0) =    -1001.18631282


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




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


    POTLOK:  cpu time      0.4402: real time      0.4413
    SETDIJ:  cpu time      1.8508: real time      1.8555
    TRIAL :  cpu time      1.7443: real time      1.7491
    CORREC:  cpu time      2.7057: real time      2.7125
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      6.8900: real time      6.9079

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8569114E-05  ( 0.1020401E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9720781 magnetization      -0.5515379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.03114335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75501127
  PAW double counting   =     84620.59656486   -92055.98267462
  entropy T*S    EENTRO =        -0.01993954
  eigenvalues    EBANDS =    -21669.67545814
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19628934 eV

  energy without entropy =    -1001.17634980  energy(sigma->0) =    -1001.18631957


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




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


    POTLOK:  cpu time      0.4889: real time      0.4901
    SETDIJ:  cpu time      1.8465: real time      1.8511
    TRIAL :  cpu time      1.7458: real time      1.7505
    CORREC:  cpu time      3.1711: real time      3.1795
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3925: real time      7.4121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8751551E-05  (-0.2256839E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9720628 magnetization      -0.5516704

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64358.01204439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75307148
  PAW double counting   =     84620.61648271   -92056.03480740
  entropy T*S    EENTRO =        -0.01991930
  eigenvalues    EBANDS =    -21669.66040749
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19629809 eV

  energy without entropy =    -1001.17637879  energy(sigma->0) =    -1001.18633844


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




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


    POTLOK:  cpu time      0.4398: real time      0.4424
    SETDIJ:  cpu time      1.8437: real time      1.8480
    TRIAL :  cpu time      1.7523: real time      1.7571
    CORREC:  cpu time      3.1779: real time      3.1861
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3542: real time      7.3745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484703E-05  (-0.2822649E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9722883 magnetization      -0.5515586

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.89374324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74971337
  PAW double counting   =     84620.48998325   -92055.89035544
  entropy T*S    EENTRO =        -0.01993719
  eigenvalues    EBANDS =    -21669.79332475
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19629957 eV

  energy without entropy =    -1001.17636238  energy(sigma->0) =    -1001.18633098


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




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


    POTLOK:  cpu time      0.4426: real time      0.4439
    SETDIJ:  cpu time      1.8752: real time      1.8799
    TRIAL :  cpu time      1.6974: real time      1.7018
    CORREC:  cpu time      2.7428: real time      2.7497
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      6.9096: real time      6.9274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2377536E-05  ( 0.8700380E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9725955 magnetization      -0.5515189

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.96238464
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75088701
  PAW double counting   =     84620.58831124   -92056.00341593
  entropy T*S    EENTRO =        -0.01994436
  eigenvalues    EBANDS =    -21669.71110897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19630195 eV

  energy without entropy =    -1001.17635759  energy(sigma->0) =    -1001.18632977


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




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


    POTLOK:  cpu time      0.4816: real time      0.4829
    SETDIJ:  cpu time      1.9011: real time      1.9055
    TRIAL :  cpu time      1.6883: real time      1.6925
    CORREC:  cpu time      2.6641: real time      2.6704
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      6.8822: real time      6.8990

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454508E-05  ( 0.8001599E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9732555 magnetization      -0.5515682

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.98261522
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75086279
  PAW double counting   =     84620.63254158   -92056.06128955
  entropy T*S    EENTRO =        -0.01993893
  eigenvalues    EBANDS =    -21669.67720517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19630340 eV

  energy without entropy =    -1001.17636448  energy(sigma->0) =    -1001.18633394


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




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


    POTLOK:  cpu time      0.4485: real time      0.4495
    SETDIJ:  cpu time      1.8553: real time      1.8597
    TRIAL :  cpu time      1.8456: real time      1.8502
    CORREC:  cpu time      2.6949: real time      2.7013
    CHARGE:  cpu time      0.1414: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time      6.9871: real time      7.0040

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5758149E-05  ( 0.1129642E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9733732 magnetization      -0.5516061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.93613719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74878259
  PAW double counting   =     84620.61940579   -92056.06923706
  entropy T*S    EENTRO =        -0.01993357
  eigenvalues    EBANDS =    -21669.70053090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19630916 eV

  energy without entropy =    -1001.17637559  energy(sigma->0) =    -1001.18634238


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




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


    POTLOK:  cpu time      0.4440: real time      0.4450
    SETDIJ:  cpu time      1.8468: real time      1.8512
    TRIAL :  cpu time      1.7000: real time      1.7043
    CORREC:  cpu time      2.6959: real time      2.7022
    CHARGE:  cpu time      0.1493: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      6.8372: real time      6.8537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1531793E-05  ( 0.7816570E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9738260 magnetization      -0.5515871

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.90532067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74780488
  PAW double counting   =     84620.59430727   -92056.04494755
  entropy T*S    EENTRO =        -0.01993811
  eigenvalues    EBANDS =    -21669.72956759
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631069 eV

  energy without entropy =    -1001.17637258  energy(sigma->0) =    -1001.18634164


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




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


    POTLOK:  cpu time      0.4766: real time      0.4777
    SETDIJ:  cpu time      1.8432: real time      1.8475
    TRIAL :  cpu time      1.7549: real time      1.7593
    CORREC:  cpu time      3.1890: real time      3.1969
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4044: real time      7.4228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2870060E-05  (-0.1569301E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9741285 magnetization      -0.5516105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.90322218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74688005
  PAW double counting   =     84620.63186547   -92056.09812026
  entropy T*S    EENTRO =        -0.01993511
  eigenvalues    EBANDS =    -21669.71512506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631356 eV

  energy without entropy =    -1001.17637846  energy(sigma->0) =    -1001.18634601


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




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


    POTLOK:  cpu time      0.4436: real time      0.4446
    SETDIJ:  cpu time      1.8634: real time      1.8678
    TRIAL :  cpu time      1.7021: real time      1.7064
    CORREC:  cpu time      3.1475: real time      3.1552
    CHARGE:  cpu time      0.1570: real time      0.1574
    --------------------------------------------
      LOOP:  cpu time      7.3148: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4647882E-06  (-0.2288738E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9742063 magnetization      -0.5515979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.88703158
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74623541
  PAW double counting   =     84620.63231070   -92056.11026595
  entropy T*S    EENTRO =        -0.01993738
  eigenvalues    EBANDS =    -21669.71897403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631403 eV

  energy without entropy =    -1001.17637665  energy(sigma->0) =    -1001.18634534


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




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


    POTLOK:  cpu time      0.4551: real time      0.4561
    SETDIJ:  cpu time      1.8486: real time      1.8529
    TRIAL :  cpu time      1.8343: real time      1.8389
    CORREC:  cpu time      3.2179: real time      3.2258
    CHARGE:  cpu time      0.1725: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      7.5292: real time      7.5479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2327899E-05  (-0.6426722E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9743204 magnetization      -0.5516163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.89165146
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74614181
  PAW double counting   =     84620.64746469   -92056.12825175
  entropy T*S    EENTRO =        -0.01993493
  eigenvalues    EBANDS =    -21669.71142880
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631636 eV

  energy without entropy =    -1001.17638142  energy(sigma->0) =    -1001.18634889


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




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


    POTLOK:  cpu time      0.4537: real time      0.4547
    SETDIJ:  cpu time      1.8511: real time      1.8555
    TRIAL :  cpu time      1.6915: real time      1.6957
    CORREC:  cpu time      3.1430: real time      3.1507
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.3066: real time      7.3250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5554903E-06  (-0.7987268E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9743721 magnetization      -0.5516052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.87387089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74545356
  PAW double counting   =     84620.64303573   -92056.12573684
  entropy T*S    EENTRO =        -0.01993681
  eigenvalues    EBANDS =    -21669.72661007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631691 eV

  energy without entropy =    -1001.17638010  energy(sigma->0) =    -1001.18634851


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




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


    POTLOK:  cpu time      0.5262: real time      0.5275
    SETDIJ:  cpu time      1.8514: real time      1.8558
    TRIAL :  cpu time      1.7712: real time      1.7756
    CORREC:  cpu time      2.7381: real time      2.7446
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.0343: real time      7.0515

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7856725E-06  ( 0.2999202E-05)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9744885 magnetization      -0.5516068

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.88059150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74553091
  PAW double counting   =     84620.65617609   -92056.14154833
  entropy T*S    EENTRO =        -0.01993699
  eigenvalues    EBANDS =    -21669.71729459
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631770 eV

  energy without entropy =    -1001.17638071  energy(sigma->0) =    -1001.18634920


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




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


    POTLOK:  cpu time      0.4450: real time      0.4460
    SETDIJ:  cpu time      1.8503: real time      1.8547
    TRIAL :  cpu time      1.7507: real time      1.7551
    CORREC:  cpu time      2.7177: real time      2.7241
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      6.9042: real time      6.9211

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7425551E-06  ( 0.4743881E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9746706 magnetization      -0.5516253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.87811356
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74529598
  PAW double counting   =     84620.66686240   -92056.15661594
  entropy T*S    EENTRO =        -0.01993501
  eigenvalues    EBANDS =    -21669.71515685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631844 eV

  energy without entropy =    -1001.17638343  energy(sigma->0) =    -1001.18635094


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




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


    POTLOK:  cpu time      0.4440: real time      0.4451
    SETDIJ:  cpu time      1.8590: real time      1.8634
    TRIAL :  cpu time      1.8114: real time      1.8160
    CORREC:  cpu time      3.2253: real time      3.2332
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4802: real time      7.4985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1395296E-05  (-0.4246086E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9747965 magnetization      -0.5516061

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.86325324
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74463850
  PAW double counting   =     84620.67364952   -92056.16900238
  entropy T*S    EENTRO =        -0.01993860
  eigenvalues    EBANDS =    -21669.72376376
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19631984 eV

  energy without entropy =    -1001.17638123  energy(sigma->0) =    -1001.18635053


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




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


    POTLOK:  cpu time      0.4429: real time      0.4440
    SETDIJ:  cpu time      1.8451: real time      1.8495
    TRIAL :  cpu time      1.7718: real time      1.7762
    CORREC:  cpu time      2.6633: real time      2.6696
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.8637: real time      6.8804

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4249014E-06  ( 0.7495912E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9749381 magnetization      -0.5516405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.87315040
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74460409
  PAW double counting   =     84620.70179686   -92056.20263680
  entropy T*S    EENTRO =        -0.01993396
  eigenvalues    EBANDS =    -21669.70834194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632026 eV

  energy without entropy =    -1001.17638630  energy(sigma->0) =    -1001.18635328


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




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


    POTLOK:  cpu time      0.4427: real time      0.4437
    SETDIJ:  cpu time      1.8428: real time      1.8472
    TRIAL :  cpu time      1.7516: real time      1.7559
    CORREC:  cpu time      2.7081: real time      2.7159
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      6.8918: real time      6.9101

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329565E-05  ( 0.1805879E-05)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9752067 magnetization      -0.5516332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.84554369
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74364870
  PAW double counting   =     84620.69278897   -92056.19600454
  entropy T*S    EENTRO =        -0.01993592
  eigenvalues    EBANDS =    -21669.73262361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632159 eV

  energy without entropy =    -1001.17638567  energy(sigma->0) =    -1001.18635363


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




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


    POTLOK:  cpu time      0.4424: real time      0.4435
    SETDIJ:  cpu time      1.8530: real time      1.8576
    TRIAL :  cpu time      1.6973: real time      1.7019
    CORREC:  cpu time      3.1590: real time      3.1672
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.2919: real time      7.3111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380860E-05  (-0.8346401E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9753106 magnetization      -0.5516593

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.84524417
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74317768
  PAW double counting   =     84620.72616160   -92056.23984109
  entropy T*S    EENTRO =        -0.01993184
  eigenvalues    EBANDS =    -21669.72198760
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632297 eV

  energy without entropy =    -1001.17639113  energy(sigma->0) =    -1001.18635705


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




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


    POTLOK:  cpu time      0.4442: real time      0.4454
    SETDIJ:  cpu time      1.8689: real time      1.8736
    TRIAL :  cpu time      1.8246: real time      1.8293
    CORREC:  cpu time      3.2027: real time      3.2111
    CHARGE:  cpu time      0.1459: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4871: real time      7.5070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4542962E-06  (-0.7085892E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9753834 magnetization      -0.5516299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.82524218
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74256687
  PAW double counting   =     84620.71536046   -92056.23163508
  entropy T*S    EENTRO =        -0.01993653
  eigenvalues    EBANDS =    -21669.73878819
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632343 eV

  energy without entropy =    -1001.17638690  energy(sigma->0) =    -1001.18635516


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




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


    POTLOK:  cpu time      0.4643: real time      0.4654
    SETDIJ:  cpu time      1.8540: real time      1.8586
    TRIAL :  cpu time      1.8401: real time      1.8450
    CORREC:  cpu time      2.7034: real time      2.7102
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.0019: real time      7.0198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5920883E-06  ( 0.4079175E-06)
 number of electron     771.0000236 magnetization      -1.0000000
 augmentation part      163.9754083 magnetization      -0.5516589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.84288358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74283907
  PAW double counting   =     84620.74354850   -92056.26425641
  entropy T*S    EENTRO =        -0.01993200
  eigenvalues    EBANDS =    -21669.71698160
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632402 eV

  energy without entropy =    -1001.17639202  energy(sigma->0) =    -1001.18635802


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




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


    POTLOK:  cpu time      0.4419: real time      0.4429
    SETDIJ:  cpu time      1.8596: real time      1.8643
    TRIAL :  cpu time      1.8636: real time      1.8686
    CORREC:  cpu time      2.7811: real time      2.7881
    CHARGE:  cpu time      0.1507: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.0979: real time      7.1161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5602487E-06  ( 0.4559135E-05)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9756035 magnetization      -0.5516502

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.82083094
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74224724
  PAW double counting   =     84620.72384424   -92056.24323594
  entropy T*S    EENTRO =        -0.01993372
  eigenvalues    EBANDS =    -21669.73976371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632458 eV

  energy without entropy =    -1001.17639085  energy(sigma->0) =    -1001.18635772


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




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


    POTLOK:  cpu time      0.5007: real time      0.5019
    SETDIJ:  cpu time      1.8549: real time      1.8596
    TRIAL :  cpu time      1.7543: real time      1.7591
    CORREC:  cpu time      3.1919: real time      3.2002
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4426: real time      7.4622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6822083E-06  (-0.3300312E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9756739 magnetization      -0.5516377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.82021910
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74185121
  PAW double counting   =     84620.74779598   -92056.27458738
  entropy T*S    EENTRO =        -0.01993597
  eigenvalues    EBANDS =    -21669.73257877
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632526 eV

  energy without entropy =    -1001.17638929  energy(sigma->0) =    -1001.18635728


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




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


    POTLOK:  cpu time      0.4464: real time      0.4477
    SETDIJ:  cpu time      1.8537: real time      1.8584
    TRIAL :  cpu time      1.7246: real time      1.7290
    CORREC:  cpu time      2.7022: real time      2.7090
    CHARGE:  cpu time      0.1478: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      6.8757: real time      6.8937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3141904E-06  ( 0.1310714E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9757064 magnetization      -0.5516688

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.82865363
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74194957
  PAW double counting   =     84620.76441223   -92056.29502880
  entropy T*S    EENTRO =        -0.01993159
  eigenvalues    EBANDS =    -21669.72041550
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632557 eV

  energy without entropy =    -1001.17639398  energy(sigma->0) =    -1001.18635978


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




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


    POTLOK:  cpu time      0.5095: real time      0.5109
    SETDIJ:  cpu time      1.8509: real time      1.8556
    TRIAL :  cpu time      1.7233: real time      1.7279
    CORREC:  cpu time      2.7311: real time      2.7380
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      6.9573: real time      6.9755

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5436159E-06  ( 0.1499304E-05)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9758866 magnetization      -0.5516677

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.80864691
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74142990
  PAW double counting   =     84620.74651244   -92056.27670224
  entropy T*S    EENTRO =        -0.01993298
  eigenvalues    EBANDS =    -21669.74033425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632612 eV

  energy without entropy =    -1001.17639314  energy(sigma->0) =    -1001.18635963


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




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


    POTLOK:  cpu time      0.4477: real time      0.4489
    SETDIJ:  cpu time      1.8588: real time      1.8635
    TRIAL :  cpu time      1.7116: real time      1.7160
    CORREC:  cpu time      3.2754: real time      3.2841
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4337: real time      7.4532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7136114E-06  (-0.1427975E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9759387 magnetization      -0.5516565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.80862872
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74111192
  PAW double counting   =     84620.76804510   -92056.30557225
  entropy T*S    EENTRO =        -0.01993502
  eigenvalues    EBANDS =    -21669.73269644
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632683 eV

  energy without entropy =    -1001.17639182  energy(sigma->0) =    -1001.18635932


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




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


    POTLOK:  cpu time      0.4451: real time      0.4461
    SETDIJ:  cpu time      1.8628: real time      1.8675
    TRIAL :  cpu time      1.7325: real time      1.7372
    CORREC:  cpu time      2.6937: real time      2.7005
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.8743: real time      6.8923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1258304E-06  ( 0.6495165E-07)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9759409 magnetization      -0.5516842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.81487633
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74114360
  PAW double counting   =     84620.78162457   -92056.32168489
  entropy T*S    EENTRO =        -0.01993088
  eigenvalues    EBANDS =    -21669.72394543
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632696 eV

  energy without entropy =    -1001.17639607  energy(sigma->0) =    -1001.18636152


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




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


    POTLOK:  cpu time      0.4417: real time      0.4427
    SETDIJ:  cpu time      1.8614: real time      1.8661
    TRIAL :  cpu time      1.6865: real time      1.6911
    CORREC:  cpu time     12.6983: real time     12.7312
    CHARGE:  cpu time      0.1392: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time     16.8280: real time     16.8720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4014291E-06  (-0.1454505E-07)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9767978 magnetization      -0.5516207

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.79616862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74068850
  PAW double counting   =     84620.76196972   -92056.30037587
  entropy T*S    EENTRO =        -0.01994534
  eigenvalues    EBANDS =    -21669.74385673
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632736 eV

  energy without entropy =    -1001.17638202  energy(sigma->0) =    -1001.18635469


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




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


    POTLOK:  cpu time      0.4475: real time      0.4485
    SETDIJ:  cpu time      1.8533: real time      1.8580
    TRIAL :  cpu time      1.8117: real time      1.8166
    CORREC:  cpu time      3.2987: real time      3.3073
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5627: real time      7.5825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1415261E-05  (-0.1155085E-05)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9776362 magnetization      -0.5516979

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.82432667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73967767
  PAW double counting   =     84620.89620927   -92056.47172379
  entropy T*S    EENTRO =        -0.01993843
  eigenvalues    EBANDS =    -21669.67756645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19632877 eV

  energy without entropy =    -1001.17639034  energy(sigma->0) =    -1001.18635956


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




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


    POTLOK:  cpu time      0.5083: real time      0.5097
    SETDIJ:  cpu time      1.8552: real time      1.8606
    TRIAL :  cpu time      1.7305: real time      1.7348
    CORREC:  cpu time      3.1800: real time      3.1878
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4146: real time      7.4341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1708380E-05  (-0.1003887E-05)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9780637 magnetization      -0.5518183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.75930387
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73651559
  PAW double counting   =     84620.92619313   -92056.52987055
  entropy T*S    EENTRO =        -0.01992259
  eigenvalues    EBANDS =    -21669.71127289
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19633048 eV

  energy without entropy =    -1001.17640789  energy(sigma->0) =    -1001.18636919


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




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


    POTLOK:  cpu time      0.4450: real time      0.4460
    SETDIJ:  cpu time      1.8643: real time      1.8687
    TRIAL :  cpu time      1.7373: real time      1.7417
    CORREC:  cpu time      3.2023: real time      3.2102
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.4177: real time      7.4362

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1221691E-05  (-0.1182471E-05)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9788043 magnetization      -0.5518767

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.67319133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73369054
  PAW double counting   =     84620.88162845   -92056.49519473
  entropy T*S    EENTRO =        -0.01991774
  eigenvalues    EBANDS =    -21669.78468858
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19633170 eV

  energy without entropy =    -1001.17641396  energy(sigma->0) =    -1001.18637283


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




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


    POTLOK:  cpu time      0.4668: real time      0.4679
    SETDIJ:  cpu time      1.8481: real time      1.8525
    TRIAL :  cpu time      1.6904: real time      1.6946
    CORREC:  cpu time      3.1731: real time      3.1809
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3191: real time      7.3375

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5499169E-06  (-0.7007035E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9792436 magnetization      -0.5518337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.62634438
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73127947
  PAW double counting   =     84620.91135565   -92056.55151384
  entropy T*S    EENTRO =        -0.01992649
  eigenvalues    EBANDS =    -21669.80253793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19633225 eV

  energy without entropy =    -1001.17640576  energy(sigma->0) =    -1001.18636901


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




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


    POTLOK:  cpu time      0.4490: real time      0.4501
    SETDIJ:  cpu time      1.8493: real time      1.8537
    TRIAL :  cpu time      1.7460: real time      1.7504
    CORREC:  cpu time      3.2055: real time      3.2133
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time      7.4048: real time      7.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5817419E-06  (-0.1222408E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9793277 magnetization      -0.5518231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.64983793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73106684
  PAW double counting   =     84620.98339979   -92056.64381266
  entropy T*S    EENTRO =        -0.01992828
  eigenvalues    EBANDS =    -21669.75856775
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19633167 eV

  energy without entropy =    -1001.17640339  energy(sigma->0) =    -1001.18636753


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




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


    POTLOK:  cpu time      0.4795: real time      0.4806
    SETDIJ:  cpu time      1.8547: real time      1.8591
    TRIAL :  cpu time      1.7115: real time      1.7158
    CORREC:  cpu time      3.2277: real time      3.2356
    CHARGE:  cpu time      0.1892: real time      0.1897
    --------------------------------------------
      LOOP:  cpu time      7.4637: real time      7.4822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8010829E-07  (-0.3263196E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9792178 magnetization      -0.5518941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.65541852
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73108019
  PAW double counting   =     84620.99512762   -92056.65952236
  entropy T*S    EENTRO =        -0.01991572
  eigenvalues    EBANDS =    -21669.74901677
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19633159 eV

  energy without entropy =    -1001.17641587  energy(sigma->0) =    -1001.18637373


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




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


    POTLOK:  cpu time      0.4459: real time      0.4470
    SETDIJ:  cpu time      1.8429: real time      1.8473
    TRIAL :  cpu time      1.7435: real time      1.7479
    CORREC:  cpu time      3.2565: real time      3.2645
    CHARGE:  cpu time      0.1684: real time      0.1688
    --------------------------------------------
      LOOP:  cpu time      7.4582: real time      7.4768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1942244E-06  (-0.3574180E-06)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9792971 magnetization      -0.5518394

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.60669348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73026725
  PAW double counting   =     84620.91306655   -92056.56863919
  entropy T*S    EENTRO =        -0.01992442
  eigenvalues    EBANDS =    -21669.80576373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19633179 eV

  energy without entropy =    -1001.17640736  energy(sigma->0) =    -1001.18636958


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




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


    POTLOK:  cpu time      0.5203: real time      0.5215
    SETDIJ:  cpu time      1.8490: real time      1.8534
    TRIAL :  cpu time      1.7189: real time      1.7233
    CORREC:  cpu time      3.1758: real time      3.1836
    EDDIAG:  cpu time      0.4549: real time      0.4560
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.8585: real time      7.8781

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3365858E-07  (-0.1988536E-07)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9793112 magnetization      -0.5518297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.83183707
  Ewald energy   TEWEN  =     -5335.94733214
  -Hartree energ DENC   =    -64357.64187339
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.73095187
  PAW double counting   =     84620.95927591   -92056.62113502
  entropy T*S    EENTRO =        -0.01992594
  eigenvalues    EBANDS =    -21669.76497323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19633175 eV

  energy without entropy =    -1001.17640582  energy(sigma->0) =    -1001.18636878


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


  average scaling for gradient   0.3160


 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 -90.3469       2 -54.7730       3 -51.7018       4 -55.0299       5 -53.7542
       6 -50.8292       7 -50.5837       8 -52.1601       9 -50.5811      10-103.8984
      11-105.2955      12-104.1963      13-104.5396      14-105.2571      15-103.9482
      16-105.5338      17-106.0987      18-105.9379      19-105.6448      20-105.1742
      21-105.2602      22-104.4276      23-105.3336      24 -85.2917      25 -86.0820
      26 -85.9553      27 -85.2805      28 -84.3461      29 -85.6316      30 -85.2697
      31 -83.9452      32 -86.7237      33 -85.6149      34 -84.2857      35 -85.2402
      36 -85.4808      37 -86.2461      38-125.9823      39-123.0545      40-125.5544
      41-126.5134      42-127.3804      43-126.1257      44-125.4445      45-124.9728
      46-122.8448      47-123.4002      48-126.5228      49-124.9075      50-125.5433
      51-125.6856      52-125.3176      53-124.7906      54-124.2776      55-122.9257
      56-123.2066      57-122.6671      58-125.2872      59-126.5131      60-127.0220
      61-125.9117      62-125.4622      63-125.1740      64-124.3902      65-125.2719
      66-124.9364      67-124.4869      68-125.3975      69-122.6414      70-125.6784
      71-126.8825      72-122.7808      73-126.2545      74-123.5200      75-123.1821
      76-125.0341      77-127.3719      78-126.8325      79-127.0418      80-123.0389
      81-126.8794      82-124.2685      83-122.4747      84-125.6563      85-123.8390
      86-125.4883      87-125.7670      88-124.6950      89-125.5030      90-124.1710
      91-125.5888      92-123.6441      93-123.2728      94-126.6827      95-126.9797
      96-126.4711      97-125.3039      98-124.1253      99-124.9222     100-125.7351
     101-125.0684     102-126.4672     103-124.8151     104-127.0534     105-122.7865
     106-123.9404     107-125.6051     108-124.5175     109-123.1878
 
 
 
 E-fermi :  -1.1221     XC(G=0):  -6.7639     alpha+bet : -6.2286

 Fermi energy:        -1.1221136324

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9836      1.00000
      2    -140.7274      1.00000
      3    -139.7098      1.00000
      4    -138.0969      1.00000
      5    -137.6206      1.00000
      6    -136.7627      1.00000
      7    -136.5118      1.00000
      8    -136.5109      1.00000
      9    -117.2415      1.00000
     10    -106.9206      1.00000
     11    -106.7639      1.00000
     12    -106.4682      1.00000
     13    -106.3572      1.00000
     14    -106.1576      1.00000
     15    -106.1186      1.00000
     16    -106.0807      1.00000
     17    -106.0794      1.00000
     18    -106.0005      1.00000
     19    -105.3635      1.00000
     20    -105.2492      1.00000
     21    -105.0228      1.00000
     22    -104.7704      1.00000
     23    -104.7228      1.00000
     24     -95.2181      1.00000
     25     -95.2063      1.00000
     26     -95.1841      1.00000
     27     -94.9693      1.00000
     28     -94.9421      1.00000
     29     -94.9285      1.00000
     30     -93.9779      1.00000
     31     -93.9406      1.00000
     32     -93.8327      1.00000
     33     -92.3843      1.00000
     34     -92.2769      1.00000
     35     -92.2715      1.00000
     36     -91.9185      1.00000
     37     -91.8038      1.00000
     38     -91.7845      1.00000
     39     -90.9883      1.00000
     40     -90.9759      1.00000
     41     -90.9620      1.00000
     42     -90.7575      1.00000
     43     -90.7367      1.00000
     44     -90.7286      1.00000
     45     -90.7244      1.00000
     46     -90.7105      1.00000
     47     -90.6953      1.00000
     48     -73.1652      1.00000
     49     -73.1527      1.00000
     50     -73.0941      1.00000
     51     -66.6958      1.00000
     52     -66.6361      1.00000
     53     -66.6148      1.00000
     54     -66.5266      1.00000
     55     -66.4956      1.00000
     56     -66.4527      1.00000
     57     -66.2333      1.00000
     58     -66.2060      1.00000
     59     -66.1489      1.00000
     60     -66.1471      1.00000
     61     -66.0727      1.00000
     62     -66.0375      1.00000
     63     -65.9143      1.00000
     64     -65.8956      1.00000
     65     -65.8870      1.00000
     66     -65.8535      1.00000
     67     -65.8450      1.00000
     68     -65.8445      1.00000
     69     -65.8332      1.00000
     70     -65.8289      1.00000
     71     -65.8217      1.00000
     72     -65.7981      1.00000
     73     -65.7728      1.00000
     74     -65.7661      1.00000
     75     -65.7502      1.00000
     76     -65.7366      1.00000
     77     -65.6802      1.00000
     78     -65.1131      1.00000
     79     -65.0941      1.00000
     80     -65.0658      1.00000
     81     -65.0270      1.00000
     82     -64.9896      1.00000
     83     -64.9161      1.00000
     84     -64.7992      1.00000
     85     -64.7483      1.00000
     86     -64.7031      1.00000
     87     -64.5429      1.00000
     88     -64.5013      1.00000
     89     -64.4760      1.00000
     90     -64.4650      1.00000
     91     -64.4513      1.00000
     92     -64.4106      1.00000
     93     -26.1225      1.00000
     94     -25.8521      1.00000
     95     -25.4029      1.00000
     96     -25.3138      1.00000
     97     -25.1250      1.00000
     98     -24.9807      1.00000
     99     -24.9452      1.00000
    100     -24.7758      1.00000
    101     -24.6732      1.00000
    102     -24.5301      1.00000
    103     -24.1783      1.00000
    104     -24.1072      1.00000
    105     -23.8472      1.00000
    106     -23.7347      1.00000
    107     -23.6721      1.00000
    108     -23.3895      1.00000
    109     -23.3735      1.00000
    110     -23.2497      1.00000
    111     -23.1436      1.00000
    112     -23.1049      1.00000
    113     -23.0634      1.00000
    114     -23.0393      1.00000
    115     -23.0032      1.00000
    116     -22.9792      1.00000
    117     -22.8720      1.00000
    118     -22.8116      1.00000
    119     -22.7148      1.00000
    120     -22.6888      1.00000
    121     -22.6701      1.00000
    122     -22.5895      1.00000
    123     -22.4270      1.00000
    124     -22.4030      1.00000
    125     -22.3410      1.00000
    126     -22.3128      1.00000
    127     -22.2005      1.00000
    128     -22.1673      1.00000
    129     -22.0906      1.00000
    130     -22.0556      1.00000
    131     -22.0443      1.00000
    132     -21.9974      1.00000
    133     -21.9474      1.00000
    134     -21.8551      1.00000
    135     -21.7683      1.00000
    136     -21.7111      1.00000
    137     -21.6811      1.00000
    138     -21.4362      1.00000
    139     -21.3580      1.00000
    140     -21.3129      1.00000
    141     -21.2096      1.00000
    142     -21.1147      1.00000
    143     -21.0210      1.00000
    144     -20.9361      1.00000
    145     -20.8590      1.00000
    146     -20.8087      1.00000
    147     -20.7104      1.00000
    148     -20.6044      1.00000
    149     -20.4470      1.00000
    150     -20.3010      1.00000
    151     -20.1691      1.00000
    152     -20.0748      1.00000
    153     -19.8114      1.00000
    154     -19.7494      1.00000
    155     -19.4986      1.00000
    156     -19.3727      1.00000
    157     -19.2483      1.00000
    158     -19.2044      1.00000
    159     -19.1025      1.00000
    160     -18.9549      1.00000
    161     -18.9414      1.00000
    162     -18.8566      1.00000
    163     -18.7616      1.00000
    164     -18.6488      1.00000
    165     -14.4836      1.00000
    166     -14.2918      1.00000
    167     -13.7591      1.00000
    168     -13.2388      1.00000
    169     -12.9328      1.00000
    170     -12.7126      1.00000
    171     -12.6479      1.00000
    172     -12.5547      1.00000
    173     -12.2163      1.00000
    174     -12.0792      1.00000
    175     -11.6108      1.00000
    176     -11.4364      1.00000
    177     -11.3572      1.00000
    178     -11.0610      1.00000
    179     -10.9508      1.00000
    180     -10.8129      1.00000
    181     -10.7350      1.00000
    182     -10.5425      1.00000
    183     -10.4792      1.00000
    184     -10.4178      1.00000
    185     -10.3464      1.00000
    186     -10.3040      1.00000
    187     -10.2415      1.00000
    188     -10.1375      1.00000
    189     -10.0413      1.00000
    190      -9.8784      1.00000
    191      -9.8205      1.00000
    192      -9.6896      1.00000
    193      -9.6093      1.00000
    194      -9.5992      1.00000
    195      -9.4502      1.00000
    196      -9.4045      1.00000
    197      -9.2794      1.00000
    198      -9.2450      1.00000
    199      -9.1454      1.00000
    200      -9.0680      1.00000
    201      -8.9893      1.00000
    202      -8.9521      1.00000
    203      -8.8885      1.00000
    204      -8.7926      1.00000
    205      -8.7622      1.00000
    206      -8.6865      1.00000
    207      -8.6491      1.00000
    208      -8.6169      1.00000
    209      -8.4966      1.00000
    210      -8.4903      1.00000
    211      -8.4704      1.00000
    212      -8.4302      1.00000
    213      -8.2534      1.00000
    214      -8.2001      1.00000
    215      -8.1346      1.00000
    216      -7.9472      1.00000
    217      -7.9314      1.00000
    218      -7.8832      1.00000
    219      -7.8764      1.00000
    220      -7.8334      1.00000
    221      -7.6985      1.00000
    222      -7.6797      1.00000
    223      -7.6526      1.00000
    224      -7.5868      1.00000
    225      -7.5526      1.00000
    226      -7.5093      1.00000
    227      -7.4975      1.00000
    228      -7.4484      1.00000
    229      -7.3755      1.00000
    230      -7.3021      1.00000
    231      -7.2961      1.00000
    232      -7.2386      1.00000
    233      -7.1899      1.00000
    234      -7.1453      1.00000
    235      -7.0543      1.00000
    236      -6.9484      1.00000
    237      -6.9237      1.00000
    238      -6.8423      1.00000
    239      -6.8404      1.00000
    240      -6.7574      1.00000
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    243      -6.5321      1.00000
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    260      -5.9128      1.00000
    261      -5.8935      1.00000
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    263      -5.8276      1.00000
    264      -5.8140      1.00000
    265      -5.7973      1.00000
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    287      -5.2638      1.00000
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    290      -5.2033      1.00000
    291      -5.1842      1.00000
    292      -5.1183      1.00000
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    296      -5.0115      1.00000
    297      -4.9267      1.00000
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    300      -4.8252      1.00000
    301      -4.7743      1.00000
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    303      -4.7195      1.00000
    304      -4.6696      1.00000
    305      -4.6478      1.00000
    306      -4.5916      1.00000
    307      -4.5876      1.00000
    308      -4.5136      1.00000
    309      -4.4737      1.00000
    310      -4.4527      1.00000
    311      -4.4376      1.00000
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    313      -4.3527      1.00000
    314      -4.3133      1.00000
    315      -4.2963      1.00000
    316      -4.2939      1.00000
    317      -4.2727      1.00000
    318      -4.2405      1.00000
    319      -4.2000      1.00000
    320      -4.1823      1.00000
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    385      -1.1531      0.79781
    386      -1.0898      0.20219
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    482       8.5638      0.00000
    483       8.5954      0.00000
    484       8.6140      0.00000
    485       8.6369      0.00000
    486       8.7189      0.00000
    487       8.7250      0.00000
    488       8.7552      0.00000
    489       8.8157      0.00000
    490       8.8268      0.00000
    491       8.8655      0.00000
    492       8.8748      0.00000
    493       8.9278      0.00000
    494       8.9409      0.00000
    495       8.9731      0.00000
    496       9.0086      0.00000
    497       9.0373      0.00000
    498       9.0839      0.00000
    499       9.0997      0.00000
    500       9.1181      0.00000
    501       9.1555      0.00000
    502       9.2022      0.00000
    503       9.2144      0.00000
    504       9.2493      0.00000
    505       9.2590      0.00000
    506       9.3042      0.00000
    507       9.3310      0.00000
    508       9.3698      0.00000
    509       9.4485      0.00000
    510       9.4541      0.00000
    511       9.5016      0.00000
    512       9.5123      0.00000
    513       9.5548      0.00000
    514       9.6023      0.00000
    515       9.6197      0.00000
    516       9.6587      0.00000
    517       9.6784      0.00000
    518       9.7458      0.00000
    519       9.7975      0.00000
    520       9.8307      0.00000
 Fermi energy:        -1.1221136324

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9836      1.00000
      2    -140.7274      1.00000
      3    -139.7099      1.00000
      4    -138.0969      1.00000
      5    -137.6206      1.00000
      6    -136.7627      1.00000
      7    -136.5113      1.00000
      8    -136.5102      1.00000
      9    -118.2355      1.00000
     10    -106.9206      1.00000
     11    -106.7639      1.00000
     12    -106.4682      1.00000
     13    -106.3571      1.00000
     14    -106.1576      1.00000
     15    -106.1186      1.00000
     16    -106.0807      1.00000
     17    -106.0794      1.00000
     18    -106.0005      1.00000
     19    -105.3635      1.00000
     20    -105.2491      1.00000
     21    -105.0227      1.00000
     22    -104.7704      1.00000
     23    -104.7226      1.00000
     24     -95.2181      1.00000
     25     -95.2063      1.00000
     26     -95.1841      1.00000
     27     -94.9693      1.00000
     28     -94.9421      1.00000
     29     -94.9285      1.00000
     30     -93.9780      1.00000
     31     -93.9407      1.00000
     32     -93.8326      1.00000
     33     -92.3842      1.00000
     34     -92.2769      1.00000
     35     -92.2714      1.00000
     36     -91.9185      1.00000
     37     -91.8038      1.00000
     38     -91.7845      1.00000
     39     -90.9883      1.00000
     40     -90.9759      1.00000
     41     -90.9620      1.00000
     42     -90.7575      1.00000
     43     -90.7352      1.00000
     44     -90.7272      1.00000
     45     -90.7244      1.00000
     46     -90.7086      1.00000
     47     -90.6953      1.00000
     48     -74.6519      1.00000
     49     -74.2137      1.00000
     50     -73.4188      1.00000
     51     -66.6959      1.00000
     52     -66.6362      1.00000
     53     -66.6148      1.00000
     54     -66.5266      1.00000
     55     -66.4956      1.00000
     56     -66.4527      1.00000
     57     -66.2333      1.00000
     58     -66.2060      1.00000
     59     -66.1489      1.00000
     60     -66.1469      1.00000
     61     -66.0726      1.00000
     62     -66.0374      1.00000
     63     -65.9143      1.00000
     64     -65.8956      1.00000
     65     -65.8870      1.00000
     66     -65.8536      1.00000
     67     -65.8450      1.00000
     68     -65.8444      1.00000
     69     -65.8332      1.00000
     70     -65.8289      1.00000
     71     -65.8217      1.00000
     72     -65.7981      1.00000
     73     -65.7728      1.00000
     74     -65.7661      1.00000
     75     -65.7502      1.00000
     76     -65.7366      1.00000
     77     -65.6802      1.00000
     78     -65.1130      1.00000
     79     -65.0941      1.00000
     80     -65.0658      1.00000
     81     -65.0269      1.00000
     82     -64.9896      1.00000
     83     -64.9161      1.00000
     84     -64.7990      1.00000
     85     -64.7480      1.00000
     86     -64.7028      1.00000
     87     -64.5429      1.00000
     88     -64.5013      1.00000
     89     -64.4756      1.00000
     90     -64.4647      1.00000
     91     -64.4514      1.00000
     92     -64.4102      1.00000
     93     -26.1287      1.00000
     94     -25.8521      1.00000
     95     -25.4150      1.00000
     96     -25.3390      1.00000
     97     -25.1256      1.00000
     98     -24.9813      1.00000
     99     -24.9454      1.00000
    100     -24.7758      1.00000
    101     -24.6733      1.00000
    102     -24.5301      1.00000
    103     -24.1786      1.00000
    104     -24.1073      1.00000
    105     -23.8628      1.00000
    106     -23.7437      1.00000
    107     -23.7040      1.00000
    108     -23.4084      1.00000
    109     -23.3792      1.00000
    110     -23.2530      1.00000
    111     -23.1559      1.00000
    112     -23.1110      1.00000
    113     -23.0679      1.00000
    114     -23.0471      1.00000
    115     -23.0117      1.00000
    116     -22.9795      1.00000
    117     -22.8727      1.00000
    118     -22.8665      1.00000
    119     -22.7160      1.00000
    120     -22.6987      1.00000
    121     -22.6753      1.00000
    122     -22.5917      1.00000
    123     -22.4273      1.00000
    124     -22.4033      1.00000
    125     -22.3411      1.00000
    126     -22.3134      1.00000
    127     -22.2006      1.00000
    128     -22.1674      1.00000
    129     -22.0906      1.00000
    130     -22.0556      1.00000
    131     -22.0445      1.00000
    132     -21.9974      1.00000
    133     -21.9474      1.00000
    134     -21.8555      1.00000
    135     -21.7683      1.00000
    136     -21.7111      1.00000
    137     -21.6813      1.00000
    138     -21.4384      1.00000
    139     -21.3713      1.00000
    140     -21.3190      1.00000
    141     -21.2428      1.00000
    142     -21.1987      1.00000
    143     -21.0500      1.00000
    144     -20.9399      1.00000
    145     -20.8615      1.00000
    146     -20.8117      1.00000
    147     -20.7165      1.00000
    148     -20.6047      1.00000
    149     -20.4493      1.00000
    150     -20.3055      1.00000
    151     -20.2299      1.00000
    152     -20.0768      1.00000
    153     -19.8116      1.00000
    154     -19.7497      1.00000
    155     -19.4988      1.00000
    156     -19.3730      1.00000
    157     -19.2518      1.00000
    158     -19.2108      1.00000
    159     -19.1560      1.00000
    160     -18.9856      1.00000
    161     -18.9657      1.00000
    162     -18.8891      1.00000
    163     -18.8065      1.00000
    164     -18.7365      1.00000
    165     -14.4862      1.00000
    166     -14.2919      1.00000
    167     -13.7601      1.00000
    168     -13.2496      1.00000
    169     -12.9360      1.00000
    170     -12.7138      1.00000
    171     -12.6504      1.00000
    172     -12.5572      1.00000
    173     -12.2166      1.00000
    174     -12.0794      1.00000
    175     -11.6152      1.00000
    176     -11.4414      1.00000
    177     -11.3588      1.00000
    178     -11.0671      1.00000
    179     -10.9607      1.00000
    180     -10.8200      1.00000
    181     -10.7356      1.00000
    182     -10.5499      1.00000
    183     -10.4878      1.00000
    184     -10.4221      1.00000
    185     -10.3521      1.00000
    186     -10.3112      1.00000
    187     -10.2470      1.00000
    188     -10.1428      1.00000
    189     -10.0498      1.00000
    190      -9.8868      1.00000
    191      -9.8429      1.00000
    192      -9.7072      1.00000
    193      -9.6318      1.00000
    194      -9.6065      1.00000
    195      -9.4547      1.00000
    196      -9.4071      1.00000
    197      -9.2812      1.00000
    198      -9.2481      1.00000
    199      -9.1469      1.00000
    200      -9.0688      1.00000
    201      -8.9906      1.00000
    202      -8.9550      1.00000
    203      -8.8947      1.00000
    204      -8.7931      1.00000
    205      -8.7648      1.00000
    206      -8.6876      1.00000
    207      -8.6529      1.00000
    208      -8.6214      1.00000
    209      -8.5270      1.00000
    210      -8.4967      1.00000
    211      -8.4744      1.00000
    212      -8.4353      1.00000
    213      -8.3082      1.00000
    214      -8.2443      1.00000
    215      -8.1385      1.00000
    216      -7.9605      1.00000
    217      -7.9404      1.00000
    218      -7.8894      1.00000
    219      -7.8832      1.00000
    220      -7.8448      1.00000
    221      -7.7288      1.00000
    222      -7.6950      1.00000
    223      -7.6706      1.00000
    224      -7.5939      1.00000
    225      -7.5603      1.00000
    226      -7.5266      1.00000
    227      -7.5112      1.00000
    228      -7.4588      1.00000
    229      -7.4240      1.00000
    230      -7.3751      1.00000
    231      -7.3003      1.00000
    232      -7.2807      1.00000
    233      -7.2352      1.00000
    234      -7.1895      1.00000
    235      -7.0705      1.00000
    236      -6.9622      1.00000
    237      -6.9374      1.00000
    238      -6.8533      1.00000
    239      -6.8486      1.00000
    240      -6.7712      1.00000
    241      -6.7068      1.00000
    242      -6.6269      1.00000
    243      -6.5329      1.00000
    244      -6.5091      1.00000
    245      -6.4488      1.00000
    246      -6.4231      1.00000
    247      -6.3730      1.00000
    248      -6.3428      1.00000
    249      -6.3207      1.00000
    250      -6.2725      1.00000
    251      -6.2317      1.00000
    252      -6.1716      1.00000
    253      -6.1391      1.00000
    254      -6.1292      1.00000
    255      -6.1141      1.00000
    256      -6.0987      1.00000
    257      -6.0789      1.00000
    258      -6.0492      1.00000
    259      -5.9851      1.00000
    260      -5.9423      1.00000
    261      -5.9045      1.00000
    262      -5.8853      1.00000
    263      -5.8479      1.00000
    264      -5.8227      1.00000
    265      -5.8053      1.00000
    266      -5.7962      1.00000
    267      -5.7750      1.00000
    268      -5.7593      1.00000
    269      -5.7402      1.00000
    270      -5.7194      1.00000
    271      -5.6691      1.00000
    272      -5.6409      1.00000
    273      -5.6184      1.00000
    274      -5.6144      1.00000
    275      -5.6074      1.00000
    276      -5.5443      1.00000
    277      -5.5379      1.00000
    278      -5.5194      1.00000
    279      -5.5085      1.00000
    280      -5.4740      1.00000
    281      -5.4560      1.00000
    282      -5.4282      1.00000
    283      -5.3683      1.00000
    284      -5.3325      1.00000
    285      -5.3268      1.00000
    286      -5.3132      1.00000
    287      -5.2766      1.00000
    288      -5.2505      1.00000
    289      -5.2346      1.00000
    290      -5.2105      1.00000
    291      -5.1972      1.00000
    292      -5.1454      1.00000
    293      -5.1175      1.00000
    294      -5.0947      1.00000
    295      -5.0751      1.00000
    296      -5.0139      1.00000
    297      -4.9333      1.00000
    298      -4.9152      1.00000
    299      -4.8540      1.00000
    300      -4.8440      1.00000
    301      -4.7911      1.00000
    302      -4.7807      1.00000
    303      -4.7443      1.00000
    304      -4.6884      1.00000
    305      -4.6498      1.00000
    306      -4.6221      1.00000
    307      -4.6036      1.00000
    308      -4.5308      1.00000
    309      -4.4794      1.00000
    310      -4.4600      1.00000
    311      -4.4468      1.00000
    312      -4.3699      1.00000
    313      -4.3581      1.00000
    314      -4.3319      1.00000
    315      -4.3083      1.00000
    316      -4.3010      1.00000
    317      -4.2782      1.00000
    318      -4.2499      1.00000
    319      -4.2183      1.00000
    320      -4.1907      1.00000
    321      -4.1841      1.00000
    322      -4.1621      1.00000
    323      -4.1511      1.00000
    324      -4.0957      1.00000
    325      -4.0756      1.00000
    326      -4.0244      1.00000
    327      -3.9861      1.00000
    328      -3.9559      1.00000
    329      -3.9245      1.00000
    330      -3.8811      1.00000
    331      -3.8503      1.00000
    332      -3.8433      1.00000
    333      -3.8029      1.00000
    334      -3.7978      1.00000
    335      -3.7876      1.00000
    336      -3.7482      1.00000
    337      -3.7415      1.00000
    338      -3.7057      1.00000
    339      -3.6829      1.00000
    340      -3.6441      1.00000
    341      -3.6070      1.00000
    342      -3.5885      1.00000
    343      -3.5591      1.00000
    344      -3.4936      1.00000
    345      -3.4812      1.00000
    346      -3.4368      1.00000
    347      -3.4287      1.00000
    348      -3.3773      1.00000
    349      -3.3479      1.00000
    350      -3.2669      1.00000
    351      -3.2203      1.00000
    352      -3.2080      1.00000
    353      -3.1598      1.00000
    354      -3.1034      1.00000
    355      -3.0892      1.00000
    356      -3.0613      1.00000
    357      -3.0376      1.00000
    358      -2.9878      1.00000
    359      -2.9434      1.00000
    360      -2.9382      1.00000
    361      -2.8984      1.00000
    362      -2.8715      1.00000
    363      -2.8298      1.00000
    364      -2.7537      1.00000
    365      -2.7436      1.00000
    366      -2.7123      1.00000
    367      -2.6647      1.00000
    368      -2.6269      1.00000
    369      -2.5831      1.00000
    370      -2.5529      1.00000
    371      -2.4951      1.00000
    372      -2.4610      1.00000
    373      -2.4474      1.00000
    374      -2.3755      1.00000
    375      -2.2487      1.00000
    376      -2.1848      1.00000
    377      -2.0765      1.00000
    378      -1.9025      1.00000
    379      -1.8744      1.00000
    380      -1.7833      1.00000
    381      -1.7663      1.00000
    382      -1.6942      1.00000
    383      -1.6521      1.00000
    384      -1.6318      1.00000
    385      -1.4534      1.00000
    386      -1.4087      1.00000
    387       2.7516      0.00000
    388       3.1793      0.00000
    389       3.3942      0.00000
    390       3.8600      0.00000
    391       4.3476      0.00000
    392       4.4477      0.00000
    393       4.5811      0.00000
    394       4.7417      0.00000
    395       5.0394      0.00000
    396       5.0900      0.00000
    397       5.1300      0.00000
    398       5.2026      0.00000
    399       5.4229      0.00000
    400       5.5014      0.00000
    401       5.5478      0.00000
    402       5.5912      0.00000
    403       5.6546      0.00000
    404       5.6740      0.00000
    405       5.7069      0.00000
    406       5.7724      0.00000
    407       5.7938      0.00000
    408       5.9013      0.00000
    409       5.9952      0.00000
    410       6.0177      0.00000
    411       6.0523      0.00000
    412       6.1322      0.00000
    413       6.1548      0.00000
    414       6.1622      0.00000
    415       6.2362      0.00000
    416       6.2488      0.00000
    417       6.2836      0.00000
    418       6.3438      0.00000
    419       6.3775      0.00000
    420       6.4219      0.00000
    421       6.4431      0.00000
    422       6.5359      0.00000
    423       6.5855      0.00000
    424       6.6517      0.00000
    425       6.6787      0.00000
    426       6.7205      0.00000
    427       6.7871      0.00000
    428       6.8106      0.00000
    429       6.9543      0.00000
    430       6.9783      0.00000
    431       6.9958      0.00000
    432       7.0482      0.00000
    433       7.0730      0.00000
    434       7.0951      0.00000
    435       7.1091      0.00000
    436       7.1219      0.00000
    437       7.1437      0.00000
    438       7.1852      0.00000
    439       7.2122      0.00000
    440       7.2962      0.00000
    441       7.3170      0.00000
    442       7.3465      0.00000
    443       7.3869      0.00000
    444       7.4107      0.00000
    445       7.4413      0.00000
    446       7.4589      0.00000
    447       7.5211      0.00000
    448       7.5367      0.00000
    449       7.5617      0.00000
    450       7.5853      0.00000
    451       7.6056      0.00000
    452       7.6598      0.00000
    453       7.6912      0.00000
    454       7.7330      0.00000
    455       7.7976      0.00000
    456       7.8329      0.00000
    457       7.8518      0.00000
    458       7.8550      0.00000
    459       7.8862      0.00000
    460       7.9122      0.00000
    461       7.9588      0.00000
    462       7.9930      0.00000
    463       8.0264      0.00000
    464       8.0525      0.00000
    465       8.0599      0.00000
    466       8.0807      0.00000
    467       8.1360      0.00000
    468       8.1454      0.00000
    469       8.1630      0.00000
    470       8.1979      0.00000
    471       8.2375      0.00000
    472       8.2540      0.00000
    473       8.2897      0.00000
    474       8.3062      0.00000
    475       8.3126      0.00000
    476       8.3999      0.00000
    477       8.4049      0.00000
    478       8.4299      0.00000
    479       8.4752      0.00000
    480       8.4979      0.00000
    481       8.5270      0.00000
    482       8.5619      0.00000
    483       8.5913      0.00000
    484       8.6117      0.00000
    485       8.6320      0.00000
    486       8.7132      0.00000
    487       8.7224      0.00000
    488       8.7504      0.00000
    489       8.8109      0.00000
    490       8.8238      0.00000
    491       8.8629      0.00000
    492       8.8727      0.00000
    493       8.9240      0.00000
    494       8.9344      0.00000
    495       8.9696      0.00000
    496       9.0070      0.00000
    497       9.0303      0.00000
    498       9.0800      0.00000
    499       9.0987      0.00000
    500       9.1139      0.00000
    501       9.1506      0.00000
    502       9.1988      0.00000
    503       9.2125      0.00000
    504       9.2456      0.00000
    505       9.2568      0.00000
    506       9.2999      0.00000
    507       9.3283      0.00000
    508       9.3666      0.00000
    509       9.4463      0.00000
    510       9.4504      0.00000
    511       9.4969      0.00000
    512       9.5071      0.00000
    513       9.5524      0.00000
    514       9.5988      0.00000
    515       9.6154      0.00000
    516       9.6569      0.00000
    517       9.6734      0.00000
    518       9.7433      0.00000
    519       9.7950      0.00000
    520       9.8258      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
-79.689  16.714 -16.697   0.112  -0.102   0.002   0.098  -0.089
 16.714   3.730  -6.571  -0.017   0.023   0.003  -0.015   0.021
-16.697  -6.571  15.589   0.031  -0.030   0.003   0.017  -0.018
  0.112  -0.017   0.031 -75.413  -0.026  -0.020 -65.717  -0.023
 -0.102   0.023  -0.030  -0.026 -75.401   0.020  -0.023 -65.703
  0.002   0.003   0.003  -0.020   0.020 -75.421  -0.027   0.016
  0.098  -0.015   0.017 -65.717  -0.023  -0.027 -57.320  -0.020
 -0.089   0.021  -0.018  -0.023 -65.703   0.016  -0.020 -57.307
  0.002   0.002  -0.001  -0.027   0.016 -65.726  -0.030   0.013
  0.068  -0.012  -0.015   7.223  -0.000   0.072   3.862   0.001
 -0.085  -0.005   0.023  -0.000   7.189   0.011   0.001   3.825
 -0.009  -0.009   0.001   0.072   0.011   7.241   0.084   0.011
 -0.042  -0.034   0.021   0.004   0.010   0.079   0.004   0.008
 -0.036   0.006  -0.006  -0.098   0.103   0.010  -0.085   0.088
  0.023   0.005  -0.001  -0.036  -0.090  -0.012  -0.033  -0.076
  0.024  -0.010   0.010   0.010  -0.021  -0.087   0.008  -0.018
 -0.008  -0.004   0.003  -0.087   0.006  -0.003  -0.076   0.005
 -0.054   0.026   0.197   0.004  -0.011  -0.060   0.002  -0.008
  0.011   0.005   0.068   0.076  -0.081  -0.011   0.069  -0.071
  0.016  -0.012  -0.096   0.023   0.082   0.009   0.022   0.072
 -0.015  -0.000  -0.036  -0.011   0.020   0.070  -0.008   0.016
 -0.006   0.004   0.031   0.061  -0.003   0.001   0.056  -0.003
  0.124   0.057  -0.079  -0.007   0.012   0.035  -0.009   0.012
  0.007   0.002  -0.043  -0.050   0.062   0.012  -0.043   0.053
 -0.045  -0.016   0.056  -0.003  -0.064  -0.010  -0.000  -0.058
  0.011   0.003   0.021   0.012  -0.018  -0.046   0.012  -0.017
  0.016   0.007  -0.013  -0.033   0.002   0.006  -0.025   0.001
 -0.002   0.000   0.005   0.004   0.010  -0.017   0.004   0.007
 -0.001  -0.001   0.009  -0.021  -0.091   0.030  -0.018  -0.065
  0.000  -0.002   0.005   0.052  -0.065  -0.044   0.037  -0.046
  0.005  -0.001  -0.016  -0.050  -0.044   0.046  -0.041  -0.039
 -0.002   0.001  -0.001  -0.044   0.053   0.024  -0.036   0.038
  0.003  -0.001  -0.006  -0.006  -0.022  -0.016  -0.008  -0.016
 -0.003  -0.000   0.010   0.017   0.002  -0.004   0.007   0.001
  0.004   0.001  -0.000  -0.024  -0.030  -0.012  -0.020  -0.028
 -0.002   0.008  -0.004   0.062   0.248  -0.101   0.060   0.233
 -0.002   0.009  -0.016  -0.154   0.212   0.165  -0.141   0.189
 -0.010  -0.005  -0.000   0.169   0.160  -0.147   0.155   0.146
  0.006  -0.004   0.013   0.165  -0.177  -0.055   0.147  -0.158
 -0.005  -0.000  -0.004   0.027   0.067   0.054   0.026   0.061
  0.007   0.006  -0.002   0.009  -0.003   0.006  -0.001  -0.004
 pseudopotential strength for first ion, spin component:           2
-79.736  16.908 -16.839   0.099  -0.062   0.012   0.088  -0.057
 16.908   3.729  -6.520  -0.011   0.006  -0.002  -0.010   0.005
-16.839  -6.520  15.661   0.015   0.008   0.015   0.003   0.014
  0.099  -0.011   0.015 -76.015   0.159   0.330 -66.232   0.130
 -0.062   0.006   0.008   0.159 -76.444  -0.061   0.130 -66.593
  0.012  -0.002   0.015   0.330  -0.061 -75.896   0.275  -0.048
  0.088  -0.010   0.003 -66.232   0.130   0.275 -57.760   0.106
 -0.057   0.005   0.014   0.130 -66.593  -0.048   0.106 -58.064
  0.010  -0.002   0.010   0.275  -0.048 -66.133   0.230  -0.038
  0.047  -0.013  -0.004   6.830   0.111   0.198   3.530   0.103
 -0.032   0.001   0.014   0.111   6.601  -0.051   0.103   3.324
  0.007  -0.007  -0.008   0.198  -0.051   6.904   0.184  -0.050
  0.351  -0.087   0.068   0.003  -0.005   0.082   0.003  -0.004
  0.167  -0.050   0.066  -0.065   0.065  -0.005  -0.060   0.059
 -0.302   0.067  -0.065  -0.058  -0.068   0.004  -0.050  -0.060
 -0.064   0.024  -0.037  -0.005   0.009  -0.065  -0.004   0.006
  0.063  -0.016   0.017  -0.084  -0.000  -0.002  -0.074   0.001
 -0.371   0.046   0.075   0.003   0.008  -0.062   0.001   0.006
 -0.184   0.034   0.035   0.033  -0.035   0.008   0.033  -0.034
  0.297  -0.040  -0.018   0.048   0.053  -0.009   0.042   0.047
  0.080  -0.018  -0.030   0.008  -0.015   0.042   0.006  -0.012
 -0.067   0.010   0.012   0.057   0.005  -0.001   0.052   0.003
  0.359   0.037   0.053   0.001  -0.011   0.033  -0.002  -0.009
  0.183   0.009   0.025   0.006   0.004  -0.011   0.009  -0.000
 -0.270  -0.010  -0.056  -0.032  -0.021   0.010  -0.026  -0.019
 -0.083  -0.005  -0.011  -0.011   0.026  -0.010  -0.009   0.023
  0.065   0.005   0.008  -0.025  -0.008   0.008  -0.018  -0.008
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.002  -0.003
  0.002  -0.001  -0.011   0.012   0.026  -0.013   0.009   0.025
  0.004  -0.000  -0.017  -0.026   0.018   0.014  -0.024   0.017
  0.006   0.000  -0.017   0.019   0.005  -0.018   0.015   0.002
 -0.004  -0.000   0.014   0.014  -0.013  -0.016   0.011  -0.013
  0.004  -0.000  -0.013   0.005   0.007   0.008   0.002   0.007
 -0.003  -0.001   0.008  -0.002  -0.002  -0.002  -0.006  -0.001
  0.002   0.003   0.003  -0.015   0.019  -0.110  -0.012   0.016
  0.001  -0.002   0.011  -0.027  -0.219   0.014  -0.025  -0.178
  0.003  -0.006   0.007   0.182  -0.171  -0.055   0.152  -0.140
 -0.007  -0.007  -0.002  -0.058   0.035   0.070  -0.053   0.025
  0.001   0.006  -0.006  -0.055   0.119   0.142  -0.050   0.098
 -0.004  -0.004   0.003   0.033  -0.052  -0.006   0.023  -0.043
  0.004   0.005   0.008   0.105   0.009  -0.017   0.080   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001  -0.002  -0.000  -0.002   0.002   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001
 -0.004   0.831   0.002  -0.192   0.273   0.026   0.206  -0.292  -0.026  -0.005   0.008   0.001   0.237   0.030  -0.054  -0.001
  0.005   0.002   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.001
  0.001  -0.192  -0.001   3.199  -0.493  -0.600  -1.286   0.531   0.639   0.035  -0.013  -0.015   0.065  -0.005  -0.062  -0.073
 -0.002   0.273  -0.000  -0.493   3.734   0.345   0.531  -1.858  -0.373  -0.013   0.049   0.009   0.012  -0.014   0.072   0.040
 -0.000   0.026  -0.000  -0.600   0.345   2.911   0.639  -0.373  -0.977  -0.015   0.009   0.027   0.030  -0.039  -0.020  -0.009
 -0.002   0.206   0.001  -1.286   0.531   0.639   1.380  -0.571  -0.679  -0.035   0.014   0.016  -0.071   0.007   0.067   0.079
  0.002  -0.292  -0.000   0.531  -1.858  -0.373  -0.571   1.992   0.404   0.014  -0.051  -0.010  -0.013   0.013  -0.077  -0.042
  0.000  -0.026   0.000   0.639  -0.373  -0.977  -0.679   0.404   1.049   0.017  -0.010  -0.027  -0.033   0.041   0.022   0.011
 -0.000  -0.005  -0.000   0.035  -0.013  -0.015  -0.035   0.014   0.017   0.001  -0.000  -0.000   0.002  -0.002  -0.002  -0.002
 -0.000   0.008  -0.000  -0.013   0.049   0.009   0.014  -0.051  -0.010  -0.000   0.001   0.000   0.001   0.001   0.001   0.000
 -0.000   0.001  -0.000  -0.015   0.009   0.027   0.016  -0.010  -0.027  -0.000   0.000   0.001   0.001  -0.001  -0.001  -0.001
  0.002   0.237  -0.001   0.065   0.012   0.030  -0.071  -0.013  -0.033   0.002   0.001   0.001   1.998   0.017  -0.002  -0.014
  0.001   0.030  -0.001  -0.005  -0.014  -0.039   0.007   0.013   0.041  -0.002   0.001  -0.001   0.017   1.747   0.150   0.222
 -0.001  -0.054   0.001  -0.062   0.072  -0.020   0.067  -0.077   0.022  -0.002   0.001  -0.001  -0.002   0.150   1.948  -0.122
 -0.001  -0.001   0.001  -0.073   0.040  -0.009   0.079  -0.042   0.011  -0.002   0.000  -0.001  -0.014   0.222  -0.122   1.857
  0.000   0.031  -0.000  -0.062   0.021  -0.029   0.068  -0.023   0.032  -0.003   0.001  -0.001  -0.002  -0.022   0.014   0.021
  0.002  -0.070  -0.000  -0.011  -0.031  -0.001   0.012   0.035   0.002  -0.000  -0.001  -0.000  -0.038   0.006  -0.008  -0.003
  0.001  -0.061  -0.000   0.067  -0.076  -0.028  -0.073   0.083   0.031   0.002  -0.002  -0.001   0.007  -0.022  -0.014  -0.014
 -0.001   0.039   0.000  -0.025  -0.007   0.029   0.028   0.007  -0.031  -0.001  -0.000   0.001  -0.008  -0.013  -0.040   0.012
 -0.000   0.041   0.000  -0.022   0.021   0.018   0.025  -0.023  -0.020  -0.001   0.001   0.001  -0.004  -0.015   0.013  -0.036
  0.000  -0.016  -0.000   0.033  -0.026  -0.007  -0.036   0.029   0.008   0.001  -0.001  -0.000   0.002   0.001  -0.004  -0.005
 -0.000  -0.009  -0.000  -0.002  -0.004   0.000   0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.001
 -0.000  -0.007  -0.000   0.008  -0.010  -0.004  -0.009   0.011   0.004   0.000  -0.000  -0.000   0.001   0.004  -0.002  -0.003
  0.000   0.005   0.000  -0.003  -0.002   0.004   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.000  -0.002   0.001   0.002
  0.000   0.005   0.000  -0.003   0.002   0.002   0.003  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.003   0.002   0.002
 -0.000  -0.002  -0.000   0.004  -0.003  -0.001  -0.004   0.004   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.001  -0.005  -0.000  -0.005  -0.002   0.038   0.008   0.002  -0.027  -0.000  -0.000   0.001   0.004  -0.001  -0.001  -0.001
 -0.000   0.022   0.000  -0.026   0.093   0.022   0.029  -0.084  -0.021  -0.001   0.002   0.001   0.003  -0.002   0.006   0.002
 -0.000   0.028   0.000  -0.051   0.069   0.024   0.045  -0.064  -0.026  -0.001   0.002   0.001  -0.003  -0.004   0.002   0.008
 -0.001   0.009   0.000  -0.004  -0.001  -0.002   0.004  -0.004   0.000  -0.000   0.000  -0.000   0.000   0.003   0.007  -0.001
  0.001  -0.013  -0.000   0.020  -0.051  -0.040  -0.022   0.049   0.033   0.001  -0.001  -0.001   0.003   0.006   0.003   0.001
 -0.001   0.015   0.000  -0.030   0.022  -0.004   0.028  -0.021   0.003  -0.001   0.001  -0.000  -0.002  -0.002   0.003   0.008
  0.001   0.006   0.000  -0.048   0.012   0.023   0.039  -0.014  -0.023  -0.001   0.000   0.001   0.003  -0.003   0.001   0.002
  0.000  -0.000  -0.000   0.000  -0.000   0.007   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.002   0.010   0.003   0.002  -0.005  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.006   0.007   0.001   0.003  -0.004  -0.002  -0.000   0.000   0.000  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   0.000
  0.000  -0.001  -0.000   0.001  -0.004  -0.006  -0.002   0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000   0.001   0.000  -0.003   0.002  -0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.008   0.001   0.002   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.001  -0.040   0.001   0.041  -0.031  -0.023  -0.044   0.032   0.024   0.001  -0.001  -0.001   0.024  -0.116   0.056   0.094
 -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   0.001  -0.000  -0.000
  0.000   0.041  -0.000  -0.038   0.033   0.020   0.036  -0.031  -0.020  -0.002   0.002   0.001  -0.007   0.096  -0.057  -0.075
  0.001  -0.031   0.000   0.033  -0.038  -0.020  -0.031   0.029   0.018   0.002  -0.003  -0.001   0.004  -0.097   0.051   0.077
 -0.000  -0.023   0.000   0.020  -0.020  -0.018  -0.021   0.018   0.015   0.001  -0.001  -0.001   0.013  -0.057   0.031   0.046
 -0.000  -0.044   0.000   0.036  -0.031  -0.021  -0.032   0.028   0.021   0.001  -0.001  -0.001   0.008  -0.104   0.061   0.081
 -0.001   0.032  -0.000  -0.031   0.029   0.018   0.028  -0.018  -0.016  -0.001   0.001   0.001  -0.004   0.105  -0.055  -0.083
  0.000   0.024  -0.000  -0.020   0.018   0.015   0.021  -0.016  -0.011  -0.001   0.001   0.001  -0.014   0.062  -0.034  -0.050
 -0.000   0.001  -0.000  -0.002   0.002   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.002  -0.003
  0.000  -0.001   0.000   0.002  -0.003  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.004   0.002   0.003
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.002
  0.000   0.024   0.000  -0.007   0.004   0.013   0.008  -0.004  -0.014  -0.000  -0.000   0.000  -0.008   0.033  -0.016  -0.027
 -0.000  -0.116   0.001   0.096  -0.097  -0.057  -0.104   0.105   0.062   0.003  -0.004  -0.002   0.033  -0.278   0.147   0.221
  0.000   0.056  -0.000  -0.057   0.051   0.031   0.061  -0.055  -0.034  -0.002   0.002   0.001  -0.016   0.147  -0.078  -0.117
  0.000   0.094  -0.000  -0.075   0.077   0.046   0.081  -0.083  -0.050  -0.003   0.003   0.002  -0.027   0.221  -0.117  -0.176
 -0.000  -0.007   0.000   0.004  -0.008  -0.006  -0.005   0.009   0.006   0.000  -0.000  -0.000   0.002  -0.020   0.011   0.016
 -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.006  -0.003  -0.001   0.003
 -0.001   0.015  -0.000  -0.012   0.011   0.007   0.012  -0.012  -0.007  -0.000   0.000   0.000  -0.004   0.044  -0.022  -0.031
  0.001  -0.008   0.000   0.006  -0.006  -0.004  -0.006   0.006   0.004   0.000  -0.000  -0.000  -0.000  -0.022   0.015   0.018
  0.000  -0.012   0.000   0.009  -0.009  -0.006  -0.009   0.010   0.006   0.000  -0.000  -0.000   0.003  -0.031   0.018   0.029
 -0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.004  -0.002  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -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  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.001  -0.001   0.000   0.003  -0.002  -0.004  -0.001  -0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.002   0.001   0.002
  0.001  -0.000   0.000   0.003  -0.004   0.000   0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.005   0.003   0.002
  0.000   0.001   0.000   0.002   0.005  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.002   0.002  -0.003  -0.001
 -0.001  -0.001  -0.000   0.001   0.002   0.003  -0.002   0.002   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.001
  0.000  -0.001   0.000   0.004  -0.001   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.005   0.002   0.001
 -0.000  -0.001   0.000   0.003  -0.001  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.004   0.001   0.003
 -0.000  -0.000   0.000  -0.000   0.000  -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  -0.004  -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   0.000   0.003  -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   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.003   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0041: real time      0.0042
    FORNL :  cpu time      0.2471: real time      0.2477
    STRESS:  cpu time      2.6880: real time      2.6944
    FORCOR:  cpu time      0.4363: real time      0.4373
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1013.83184  1013.83184  1013.83184
  Ewald    -378.36704  -959.93496 -3997.99163 -1172.93735    36.73824 -1605.99256
  Hartree 22710.86842 22109.85278 19536.92687 -1082.37094   108.31598 -1711.22546
  E(xc)   -4576.27058 -4576.64184 -4575.18820    -0.36893     0.50051    -0.44280
  Local  -37745.11823-36552.30868-30948.20970  2243.35202  -155.42644  3327.10189
  n-local   458.67167   448.97346   435.42782     9.80283    -5.49969     3.83674
  augment  3756.35482  3753.22495  3751.77582     4.23937     3.30381    -2.71380
  Kinetic 14759.77287 14762.88779 14782.29806    -1.93708    12.11359   -10.84047
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.25622    -0.11465    -1.12911    -0.22008     0.04600    -0.27646
  in kB      -0.18182    -0.08136    -0.80124    -0.15617     0.03265    -0.19618
  external pressure =       -0.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2257.81
      direct lattice vectors                 reciprocal lattice vectors
    13.676168171  0.294467321  0.171422234     0.072248903  0.040811696 -0.000617507
    -6.583996324 11.653323282 -0.153228627    -0.001833298  0.084784780  0.000619222
     0.175266169 -0.098454126 13.999377128    -0.000904753  0.000428264  0.071446088

  length of vectors
    13.680411998 13.385530625 14.000820384     0.082981202  0.084806859  0.071453100


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.873E+03 0.473E+03 0.692E+02   -.876E+03 -.466E+03 -.810E+02   0.339E+01 -.719E+01 0.118E+02
   -.186E+02 0.276E+03 0.222E+03   0.125E+02 -.274E+03 -.221E+03   0.609E+01 -.166E+01 -.166E+01
   -.278E+02 -.243E+03 -.143E+03   0.277E+02 0.254E+03 0.145E+03   0.363E-01 -.114E+02 -.222E+01
   -.185E+03 -.284E+03 0.158E+03   0.186E+03 0.286E+03 -.158E+03   -.648E+00 -.166E+01 0.720E+00
   -.341E+03 0.845E+02 -.108E+04   0.347E+03 -.765E+02 0.111E+04   -.667E+01 -.800E+01 -.339E+02
   -.551E+02 -.293E+03 -.234E+03   0.533E+02 0.293E+03 0.236E+03   0.194E+01 0.282E+00 -.232E+01
   -.266E+03 -.190E+03 0.240E+03   0.268E+03 0.190E+03 -.241E+03   -.165E+01 -.143E+00 0.115E+01
   0.834E+01 0.372E+03 0.337E+03   -.164E+02 -.364E+03 -.326E+03   0.811E+01 -.820E+01 -.110E+02
   0.300E+02 0.341E+03 0.210E+03   -.290E+02 -.339E+03 -.208E+03   -.980E+00 -.179E+01 -.108E+01
   -.179E+03 -.169E+03 0.996E+02   0.179E+03 0.162E+03 -.104E+03   -.296E+00 0.631E+01 0.410E+01
   0.571E+02 0.299E+03 0.153E+03   -.450E+02 -.299E+03 -.153E+03   -.122E+02 0.198E+00 0.604E+00
   -.221E+03 -.628E+02 -.268E+03   0.227E+03 0.547E+02 0.267E+03   -.629E+01 0.812E+01 0.911E+00
   0.199E+02 -.262E+03 -.113E+03   -.240E+02 0.262E+03 0.113E+03   0.403E+01 0.620E+00 0.158E-01
   0.251E+03 -.348E+02 0.277E+03   -.252E+03 0.370E+02 -.270E+03   0.100E+01 -.221E+01 -.737E+01
   -.257E+03 -.144E+03 0.164E+03   0.256E+03 0.143E+03 -.173E+03   0.344E+00 0.615E+00 0.897E+01
   -.745E+02 0.313E+03 0.355E+03   0.777E+02 -.317E+03 -.359E+03   -.321E+01 0.429E+01 0.460E+01
   -.177E+03 0.176E+02 -.311E+03   0.177E+03 -.214E+02 0.312E+03   -.482E+00 0.381E+01 -.881E+00
   -.309E+03 0.165E+03 -.261E+03   0.311E+03 -.169E+03 0.252E+03   -.131E+01 0.428E+01 0.916E+01
   0.237E+03 -.381E+02 0.288E+03   -.237E+03 0.413E+02 -.276E+03   0.428E+00 -.317E+01 -.124E+02
   0.303E+03 -.167E+03 0.134E+03   -.294E+03 0.164E+03 -.143E+03   -.855E+01 0.359E+01 0.875E+01
   -.277E+02 -.300E+03 -.230E+03   0.175E+02 0.302E+03 0.231E+03   0.102E+02 -.167E+01 -.153E+01
   0.199E+03 0.163E+03 -.150E+03   -.201E+03 -.156E+03 0.155E+03   0.121E+01 -.682E+01 -.449E+01
   0.147E+02 -.340E+03 -.317E+03   -.154E+02 0.338E+03 0.305E+03   0.644E+00 0.265E+01 0.120E+02
   0.135E+03 0.532E+02 -.910E+02   -.138E+03 -.522E+02 0.964E+02   0.288E+01 -.134E+01 -.563E+01
   -.962E+01 0.170E+03 -.985E+02   0.126E+02 -.174E+03 0.979E+02   -.309E+01 0.438E+01 0.657E+00
   -.566E+02 -.162E+03 -.706E+02   0.610E+02 0.163E+03 0.674E+02   -.451E+01 -.482E+00 0.324E+01
   0.858E+02 -.123E+03 0.115E+03   -.898E+02 0.125E+03 -.111E+03   0.402E+01 -.305E+01 -.382E+01
   0.862E+02 -.141E+03 0.169E+03   -.882E+02 0.141E+03 -.169E+03   0.208E+01 -.472E+00 -.482E+00
   -.781E+02 0.524E+02 -.120E+03   0.784E+02 -.511E+02 0.126E+03   -.294E+00 -.125E+01 -.665E+01
   -.917E+02 0.131E+03 -.114E+03   0.876E+02 -.129E+03 0.109E+03   0.426E+01 -.197E+01 0.554E+01
   -.749E+02 0.106E+03 -.989E+02   0.739E+02 -.106E+03 0.975E+02   0.985E+00 0.818E-01 0.148E+01
   0.785E+02 0.897E+02 0.906E+02   -.768E+02 -.910E+02 -.856E+02   -.177E+01 0.134E+01 -.527E+01
   -.116E+03 -.735E+02 0.923E+02   0.113E+03 0.772E+02 -.900E+02   0.337E+01 -.377E+01 -.237E+01
   -.102E+03 -.153E+02 0.998E+02   0.104E+03 0.131E+02 -.985E+02   -.139E+01 0.232E+01 -.134E+01
   0.138E+03 0.238E+01 -.970E+02   -.132E+03 -.772E+01 0.960E+02   -.600E+01 0.556E+01 0.102E+01
   0.613E+02 -.696E+02 0.939E+02   -.598E+02 0.696E+02 -.100E+03   -.168E+01 0.582E-01 0.656E+01
   0.945E+02 0.102E+03 -.510E+02   -.923E+02 -.973E+02 0.526E+02   -.222E+01 -.445E+01 -.174E+01
   -.134E+03 0.229E+03 -.127E+03   0.173E+03 -.227E+03 0.128E+03   -.393E+02 -.130E+01 -.107E+01
   -.227E+03 0.218E+03 -.101E+03   0.246E+03 -.235E+03 0.967E+02   -.190E+02 0.173E+02 0.385E+01
   0.967E+02 -.129E+03 -.331E+03   -.799E+02 0.139E+03 0.357E+03   -.168E+02 -.970E+01 -.264E+02
   -.552E+02 -.241E+03 0.354E+03   0.708E+02 0.245E+03 -.380E+03   -.156E+02 -.428E+01 0.254E+02
   0.256E+03 -.444E+02 0.344E+03   -.270E+03 0.641E+02 -.370E+03   0.143E+02 -.198E+02 0.264E+02
   -.417E+02 -.529E+02 -.258E+03   0.680E+02 0.679E+02 0.272E+03   -.263E+02 -.150E+02 -.136E+02
   -.780E+02 -.993E+02 0.284E+03   0.988E+02 0.798E+02 -.301E+03   -.208E+02 0.195E+02 0.173E+02
   0.769E+02 -.164E+03 -.172E+03   -.484E+02 0.184E+03 0.173E+03   -.285E+02 -.200E+02 -.116E+01
   0.256E+03 -.220E+03 0.146E+03   -.276E+03 0.239E+03 -.146E+03   0.203E+02 -.182E+02 -.202E+00
   0.167E+03 -.172E+03 0.102E+03   -.181E+03 0.194E+03 -.975E+02   0.140E+02 -.215E+02 -.413E+01
   -.248E+03 -.968E+02 -.471E+02   0.249E+03 0.686E+02 0.348E+02   -.112E+01 0.283E+02 0.124E+02
   -.102E+03 -.115E+03 0.366E+03   0.123E+03 0.104E+03 -.379E+03   -.209E+02 0.110E+02 0.129E+02
   0.679E+02 0.836E+02 -.324E+03   -.863E+02 -.653E+02 0.346E+03   0.185E+02 -.184E+02 -.213E+02
   -.631E+02 0.113E+03 0.270E+03   0.396E+02 -.129E+03 -.287E+03   0.235E+02 0.156E+02 0.168E+02
   0.891E+02 0.128E+03 -.395E+03   -.109E+03 -.116E+03 0.424E+03   0.203E+02 -.121E+02 -.292E+02
   -.633E+02 0.109E+03 0.199E+03   0.422E+02 -.116E+03 -.207E+03   0.211E+02 0.696E+01 0.831E+01
   0.111E+03 0.124E+03 -.305E+03   -.129E+03 -.108E+03 0.327E+03   0.184E+02 -.156E+02 -.226E+02
   0.101E+03 0.147E+03 0.442E+03   -.106E+03 -.157E+03 -.466E+03   0.491E+01 0.942E+01 0.242E+02
   -.128E+03 -.551E+02 -.202E+03   0.125E+03 0.521E+02 0.223E+03   0.361E+01 0.308E+01 -.207E+02
   -.730E+02 -.127E+03 -.172E+03   0.684E+02 0.127E+03 0.185E+03   0.453E+01 -.233E+00 -.122E+02
   0.368E+03 0.961E+02 0.172E+03   -.393E+03 -.125E+03 -.179E+03   0.244E+02 0.289E+02 0.712E+01
   -.467E+02 0.483E+03 0.133E+02   0.626E+02 -.511E+03 -.509E+01   -.159E+02 0.282E+02 -.824E+01
   -.340E+03 -.231E+03 -.519E+01   0.348E+03 0.246E+03 0.180E+02   -.820E+01 -.150E+02 -.129E+02
   0.254E+03 0.150E+03 0.146E+03   -.273E+03 -.180E+03 -.150E+03   0.191E+02 0.298E+02 0.464E+01
   -.177E+03 0.299E+03 0.472E+02   0.212E+03 -.313E+03 -.448E+02   -.348E+02 0.140E+02 -.232E+01
   0.334E+03 -.174E+03 -.136E+03   -.355E+03 0.164E+03 0.165E+03   0.209E+02 0.101E+02 -.287E+02
   -.923E+02 0.421E+03 -.264E+02   0.116E+03 -.438E+03 0.428E+02   -.234E+02 0.177E+02 -.165E+02
   0.690E+02 -.406E+03 0.759E+02   -.916E+02 0.419E+03 -.995E+02   0.228E+02 -.138E+02 0.237E+02
   -.361E+03 0.130E+03 0.386E+02   0.388E+03 -.121E+03 -.586E+02   -.266E+02 -.926E+01 0.201E+02
   0.109E+03 -.424E+03 0.112E+03   -.133E+03 0.441E+03 -.135E+03   0.239E+02 -.172E+02 0.231E+02
   0.905E+02 -.367E+03 0.326E+02   -.118E+03 0.386E+03 -.474E+02   0.278E+02 -.190E+02 0.149E+02
   -.313E+03 -.307E+03 -.251E+03   0.326E+03 0.324E+03 0.268E+03   -.129E+02 -.170E+02 -.169E+02
   -.352E+03 0.344E+02 -.601E+02   0.376E+03 -.142E+02 0.512E+02   -.244E+02 -.203E+02 0.898E+01
   0.293E+03 0.147E+03 -.104E+03   -.277E+03 -.173E+03 0.905E+02   -.163E+02 0.260E+02 0.138E+02
   0.111E+03 0.183E+03 0.167E+03   -.112E+03 -.186E+03 -.178E+03   0.101E+01 0.367E+01 0.117E+02
   0.923E+02 0.193E+03 0.199E+03   -.116E+03 -.184E+03 -.200E+03   0.239E+02 -.932E+01 0.104E+01
   -.891E+02 -.262E+03 -.238E+03   0.991E+02 0.272E+03 0.247E+03   -.991E+01 -.993E+01 -.942E+01
   -.759E+02 -.340E+03 -.378E+03   0.776E+02 0.356E+03 0.396E+03   -.176E+01 -.161E+02 -.179E+02
   0.236E+03 0.173E+03 -.302E+03   -.267E+03 -.157E+03 0.323E+03   0.302E+02 -.159E+02 -.203E+02
   -.867E+02 0.219E+03 0.352E+03   0.772E+02 -.234E+03 -.382E+03   0.955E+01 0.156E+02 0.308E+02
   -.151E+03 -.289E+03 0.369E+03   0.167E+03 0.290E+03 -.399E+03   -.163E+02 -.170E+01 0.297E+02
   0.172E+02 0.355E+03 -.416E+03   -.375E+02 -.356E+03 0.433E+03   0.204E+02 0.187E+00 -.173E+02
   0.705E+02 0.400E+03 0.255E+03   -.724E+02 -.419E+03 -.265E+03   0.193E+01 0.193E+02 0.944E+01
   0.177E+03 0.106E+03 -.279E+03   -.193E+03 -.116E+03 0.311E+03   0.156E+02 0.101E+02 -.327E+02
   -.105E+03 -.883E+02 0.367E+03   0.122E+03 0.658E+02 -.394E+03   -.173E+02 0.226E+02 0.268E+02
   -.363E+03 -.102E+03 0.449E+03   0.383E+03 0.102E+03 -.473E+03   -.197E+02 -.488E+00 0.245E+02
   0.559E+01 -.263E+03 -.370E+03   0.167E+02 0.276E+03 0.397E+03   -.224E+02 -.131E+02 -.273E+02
   0.866E+02 0.332E+03 0.394E+03   -.953E+02 -.347E+03 -.411E+03   0.873E+01 0.150E+02 0.170E+02
   0.152E+03 -.416E+02 0.332E+03   -.142E+03 0.635E+02 -.349E+03   -.101E+02 -.218E+02 0.180E+02
   -.132E+03 -.170E+02 -.386E+03   0.124E+03 -.297E+01 0.410E+03   0.796E+01 0.199E+02 -.237E+02
   0.233E+03 -.116E+03 0.323E+03   -.230E+03 0.142E+03 -.340E+03   -.336E+01 -.258E+02 0.173E+02
   0.800E+02 0.566E+02 0.314E+03   -.613E+02 -.374E+02 -.328E+03   -.188E+02 -.192E+02 0.146E+02
   -.983E+02 -.159E+02 -.337E+03   0.850E+02 -.327E+01 0.357E+03   0.134E+02 0.192E+02 -.197E+02
   -.239E+03 0.109E+03 -.297E+03   0.237E+03 -.135E+03 0.312E+03   0.119E+01 0.259E+02 -.146E+02
   0.345E+03 -.345E+03 0.135E+03   -.365E+03 0.362E+03 -.144E+03   0.203E+02 -.170E+02 0.888E+01
   0.201E+03 -.405E+03 0.614E+02   -.210E+03 0.427E+03 -.642E+02   0.918E+01 -.218E+02 0.280E+01
   0.744E+02 0.157E+03 -.183E+03   -.661E+02 -.155E+03 0.179E+03   -.836E+01 -.161E+01 0.399E+01
   -.192E+03 -.339E+02 -.222E+03   0.195E+03 0.320E+02 0.217E+03   -.264E+01 0.193E+01 0.474E+01
   -.264E+02 0.306E+03 0.442E+02   0.176E+02 -.298E+03 -.692E+02   0.880E+01 -.779E+01 0.251E+02
   0.293E+03 0.216E+03 -.900E+02   -.314E+03 -.231E+03 0.694E+02   0.214E+02 0.147E+02 0.206E+02
   -.329E+03 -.323E+02 -.567E+02   0.347E+03 0.384E+02 0.321E+02   -.176E+02 -.614E+01 0.247E+02
   -.358E+03 -.285E+02 -.258E+02   0.376E+03 0.406E+02 -.317E+01   -.182E+02 -.122E+02 0.290E+02
   0.119E+03 -.264E+03 -.374E+02   -.128E+03 0.274E+03 0.108E+02   0.952E+01 -.100E+02 0.268E+02
   0.338E+03 0.133E+02 0.431E+02   -.357E+03 -.235E+02 -.158E+02   0.185E+02 0.103E+02 -.273E+02
   -.218E+02 0.123E+03 0.515E+01   0.191E+02 -.122E+03 0.224E+02   0.267E+01 -.718E+00 -.277E+02
   0.459E+03 -.310E+03 0.186E+03   -.486E+03 0.324E+03 -.161E+03   0.269E+02 -.144E+02 -.245E+02
   0.297E+03 0.470E+02 0.866E+01   -.325E+03 -.598E+02 -.121E+02   0.278E+02 0.129E+02 0.348E+01
   -.324E+03 0.347E+03 -.107E+03   0.341E+03 -.363E+03 0.116E+03   -.169E+02 0.161E+02 -.846E+01
   -.207E+03 0.499E+03 -.351E+02   0.217E+03 -.525E+03 0.389E+02   -.101E+02 0.253E+02 -.380E+01
   -.212E+03 -.213E+03 0.697E+02   0.225E+03 0.217E+03 -.441E+02   -.132E+02 -.376E+01 -.257E+02
   -.255E+03 -.195E+03 0.104E+03   0.274E+03 0.206E+03 -.822E+02   -.192E+02 -.113E+02 -.218E+02
   0.212E+02 -.373E+02 -.941E+02   -.296E+02 0.254E+02 0.973E+02   0.850E+01 0.119E+02 -.328E+01
 -----------------------------------------------------------------------------------------------
   -.472E+01 0.193E+02 -.263E+02   -.277E-12 0.387E-12 -.165E-11   0.480E+01 -.194E+02 0.264E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71936      3.26302      5.57596        -0.012056      0.032471     -0.031473
     -1.17933      5.09842      7.64103        -0.000455     -0.028769      0.029726
     12.08069      2.98385      1.46961        -0.054551     -0.013596      0.002277
      3.23953      7.71663      7.86301         0.014163      0.019257      0.060285
      4.64625      4.03825      8.09107         0.006980      0.007559      0.008822
     -1.14489     10.32284     10.73185         0.076544      0.039671      0.040698
      8.50069      6.75797      3.16710        -0.024479     -0.017108      0.035588
      8.37696      1.61447      3.24861         0.002478     -0.002284     -0.009986
      8.70832      9.10397     12.76543        -0.024240      0.000221     -0.005092
     -3.60129     11.40491     12.54196         0.010484      0.006611     -0.002516
      5.63248      8.83799     12.58827        -0.049420     -0.000188      0.006003
     -5.10901      9.11786      1.63634        -0.009760     -0.008549      0.011818
      1.58951      2.89815      1.34163        -0.031745      0.005350     -0.007471
     12.33617      2.82493     12.48682         0.044290     -0.040227     -0.010199
      9.90256      4.27509      3.36249        -0.019062      0.020157      0.022027
      5.29150      1.65567      3.09305        -0.010526      0.021655     -0.021180
      1.66120      5.11727     10.99433        -0.030660     -0.011611     -0.013003
      8.71452      1.32265      6.19794        -0.001801      0.023879     -0.026854
     -1.10835     10.40694      7.68549        -0.002215      0.020308     -0.051588
      5.51720      6.80908      3.19039         0.001973     -0.013156      0.017220
      1.88437     10.51902     10.92351         0.004896     -0.001751      0.016599
     -2.61639      7.78486     10.62726        -0.045525      0.002946     -0.007795
      8.64082      6.53698      6.34750         0.007098      0.009635     -0.022948
     -1.37438      5.03492     10.79439         0.157457     -0.303274     -0.053082
      5.56248      1.46989      6.35674        -0.039284      0.042622     -0.009062
      5.66079      6.41793      6.44136         0.045529      0.040165     -0.022950
     -2.69873      7.68553      7.46902        -0.183308     -0.146399     -0.108341
      3.63542      4.37748      2.86008         0.018218      0.052889     -0.014470
      3.25962      7.73719     11.05780         0.031932      0.136214      0.018138
     10.23963      4.06788      6.47947         0.006023     -0.024893     -0.013344
      2.95769      0.24817      1.82534         0.009261     -0.003428      0.026843
      1.76181      5.19861      7.75378        -0.006669      0.009642      0.046740
      2.02067     10.38005      7.72848         0.124173      0.081861      0.125150
      1.88423      2.46341     12.24258        -0.033690      0.008444      0.070200
      5.35329      9.38879      1.65510        -0.092786     -0.018659     -0.012525
      4.31797     11.66180     12.27550        -0.086882      0.046624     -0.007287
     10.68489      0.38386      1.44832         0.059400     -0.016739     -0.048606
     11.93620      1.23115      1.45027        -0.035609     -0.025598      0.008997
     -1.15794      8.69749     10.53217        -0.019542     -0.047486     -0.009664
     -0.00763      5.24883     11.44232         0.026121      0.008015     -0.002089
     -1.66744      6.52195      7.05544         0.005872      0.033269     -0.006897
      2.11692      6.65033      7.29338         0.007335     -0.000839     -0.005010
      7.01954      1.76106      6.62402         0.091339      0.016139      0.006794
      5.12015     10.42276     11.99641         0.017790     -0.033150     -0.004937
      6.77764      9.84947      1.71437         0.073514      0.016722      0.000836
     -5.03794     10.44017     12.59129         0.006843      0.008193     -0.003915
      8.55326      3.17875      3.44257         0.014306      0.008943      0.011000
      5.30074      4.91956      6.71717        -0.004142     -0.030412      0.011106
      4.64148      3.22526      2.65563         0.010467     -0.022772      0.003102
      2.48110      8.95667     11.47872         0.014154     -0.053946      0.004020
      0.59715     10.04595      7.34872        -0.113889     -0.015042     -0.026993
      9.31181      5.08750      7.14020        -0.010936      0.018057      0.017907
      0.36481      2.35869     12.08757         0.022408     -0.009298     -0.013060
      2.11818      1.47993      2.20401        -0.015026      0.016537     -0.003119
      7.03125      6.54427      2.49887         0.001311     -0.001179      0.007473
     11.17110      3.36495      2.67918         0.009274     -0.001508     -0.019766
     -2.26064     10.75000     11.76286        -0.046091     -0.001845      0.013626
     -1.90100      3.64073     11.06968         0.012519      0.101369     -0.042373
     -2.05104      3.85172      7.09809         0.033103      0.030283      0.021296
      4.67657      7.26724      7.31833        -0.014336      0.008738      0.027739
      5.13063      0.06711      6.67136         0.003389     -0.071763      0.037890
      4.68488      7.75799     11.54650         0.008897      0.001542      0.018353
      4.93626      8.43113      2.74869         0.009385      0.020512     -0.006080
      4.26363      0.34107      2.63827        -0.003640      0.005529     -0.003046
     -3.91931      7.53381      6.57732         0.117863      0.023330      0.071981
      2.38573      3.61867     11.35498        -0.002410      0.002155     -0.007860
      2.47073      4.29245      1.89607        -0.008777     -0.009607     -0.012019
      2.99468     11.71172     11.55617         0.050205     -0.009411      0.033541
      8.86446      8.32160      3.08763        -0.009520      0.018741     -0.022311
      2.56633     11.60035      7.03113        -0.012434     -0.038432      0.046463
      2.83631      4.21723      7.26975        -0.005820      0.008165     -0.003764
     -3.97835      8.29393     11.45508         0.048400     -0.028694     -0.036209
      9.45327      0.98595      2.06194        -0.054412      0.029584      0.043609
     -0.07771      3.01336      1.53112         0.076999      0.010605      0.009954
      0.29001     10.82538     11.27477        -0.057841     -0.020796      0.005603
     -2.32904      6.10985     11.16924        -0.169256      0.214906      0.051557
      0.38902      4.86351      7.11891         0.022982      0.008018     -0.006095
      2.89642      9.15495      7.23137         0.031344     -0.047115      0.006934
      4.66165      2.49437      7.19078         0.011783     -0.014806     -0.011210
      7.25117      8.48501     12.45102         0.017955     -0.000797     -0.001340
      4.40908     10.68444      2.00101         0.007039     -0.003680      0.007819
      2.56474      1.20452     11.77837         0.011440     -0.011646     -0.002469
      9.61586      5.76618      2.57370         0.003169     -0.016958     -0.003760
      7.01205      6.74536      7.02653        -0.024647     -0.007194      0.000653
      6.90758      1.25869      2.74147        -0.009414      0.002973     -0.001135
     -1.98920      8.98241      7.15863         0.088855      0.142263     -0.011030
      2.57177      6.47791     11.52240        -0.041306     -0.094212      0.035943
      4.31781      5.71123      2.61659        -0.028527     -0.033625      0.016704
     11.69642      1.24030     12.15296        -0.018420     -0.018100     -0.006967
     -4.37162     10.64730      2.07397        -0.004055     -0.011604     -0.006095
      9.73474      2.65205      6.70551        -0.000171     -0.005943     -0.005438
     11.75047      3.29868     14.01006         0.001020      0.006182      0.012347
     -1.38278     10.97371      9.24565         0.010710      0.007076      0.000035
     -1.12024      5.09914      9.23467        -0.001320      0.021641     -0.040550
      3.28192      7.69123      9.46851        -0.011806     -0.005190     -0.097971
      5.10524      1.86800      4.92641         0.005542      0.011315      0.009679
      4.89016      8.93679      0.27716         0.018340      0.002966     -0.000844
      3.28491      0.28569      0.34092         0.000807     -0.010834     -0.057743
     10.54630      4.41485      5.05653        -0.000071      0.007386     -0.032824
      5.41573      6.74107      4.99858         0.001463      0.002416      0.011359
     -3.06122      7.47013      8.90932         0.018278      0.004521      0.062281
      1.67452      5.20343      9.24178         0.004364      0.006001     -0.040611
      3.06402      4.33057      4.29359        -0.008401     -0.040665      0.030016
      3.87155     11.59086     13.82454         0.019984      0.008584      0.011047
     -4.66031      8.52100      0.09057         0.000731     -0.003981      0.017954
      8.79259      0.81480      4.57909        -0.008717     -0.012058      0.044565
      2.25886     10.47645      9.21086        -0.032941     -0.021630     -0.095143
      2.24735      2.79402     13.67700        -0.028732     -0.027103     -0.093017
      8.33294      6.29789      4.72582         0.003122     -0.001304     -0.015197
 -----------------------------------------------------------------------------------
    total drift:                                0.076083     -0.042339      0.112891


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.19633175 eV

  energy  without entropy=    -1001.17640582  energy(sigma->0) =    -1001.18636878
 
 d Force =-0.1580720E-02[-0.700E-02, 0.383E-02]  d Energy =-0.2532602E-02 0.952E-03
 d Force = 0.7359224E+01[ 0.731E+01, 0.740E+01]  d Ewald  = 0.6079967E+01 0.128E+01


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


    POTLOK:  cpu time      2.2936: real time      2.2991


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


 stress matrix after NEB project (eV)
     -0.25622     -0.21935     -0.27646
     -0.22008     -0.11465      0.04576
     -0.27593      0.04600     -1.12911
  FORCES: max atom, RMS     0.345811    0.075961
  FORCE total and by dimension    0.793059    0.303274
  Stress total and by dimension    1.267682    1.129113
 Steepest descent step on ions:
 trial-energy change:    0.002533  1 .order    0.001607   -0.004152    0.007367
  (g-gl).g = 0.415E-02      g.g   = 0.415E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.383E-02   g(Stress)= 0.319E-03 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   0.26630  (harmonic =   0.36047) maximal distance =0.00069388
 next E    = -1001.199400   (d E  =  -0.00054)


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


    WAVPRE:  cpu time      0.0197: real time      0.0200
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0036: real time      0.0036

 real space projection operators:
  total allocation   :      42414.48 KBytes
  max/ min on nodes  :       1610.04        926.45

    ORTHCH:  cpu time      0.1655: real time      0.1658
    POTLOK:  cpu time      2.3254: real time      2.3309
    EDDIAG:  cpu time      0.4800: real time      0.4811
     LOOP+:  cpu time    485.4858: real time    486.7452


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




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


    TRIAL :  cpu time      2.7703: real time      2.7769
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7782: real time      2.7847

 eigenvalue-minimisations  :  3090
 total energy-change (2. order) :-0.1132547E-02  (-0.7376610E-01)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9793112 magnetization      -0.5518297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64372.72851115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.34536107
  PAW double counting   =     84620.96657921   -92056.62953910
  entropy T*S    EENTRO =        -0.01592220
  eigenvalues    EBANDS =    -21660.20925961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19746433 eV

  energy without entropy =    -1001.18154214  energy(sigma->0) =    -1001.18950324


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




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


    TRIAL :  cpu time      2.9770: real time      2.9840
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9788: real time      2.9859

 eigenvalue-minimisations  :  3480
 total energy-change (2. order) :-0.3435356E-02  (-0.3435356E-02)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9793112 magnetization      -0.5518297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64372.72851115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.34536107
  PAW double counting   =     84620.96657921   -92056.62953910
  entropy T*S    EENTRO =        -0.01592302
  eigenvalues    EBANDS =    -21660.21269414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20089969 eV

  energy without entropy =    -1001.18497667  energy(sigma->0) =    -1001.19293818


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




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


    TRIAL :  cpu time      3.3544: real time      3.3623
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.3561: real time      3.3644

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.3024232E-03  (-0.3024239E-03)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9793112 magnetization      -0.5518297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64372.72851115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.34536107
  PAW double counting   =     84620.96657921   -92056.62953910
  entropy T*S    EENTRO =        -0.01592305
  eigenvalues    EBANDS =    -21660.21299653
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20120211 eV

  energy without entropy =    -1001.18527906  energy(sigma->0) =    -1001.19324059


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




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


    TRIAL :  cpu time      3.1832: real time      3.1908
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1849: real time      3.1927

 eigenvalue-minimisations  :  3740
 total energy-change (2. order) :-0.2342455E-04  (-0.2342414E-04)
 number of electron     771.0000237 magnetization      -1.0000000
 augmentation part      163.9793112 magnetization      -0.5518297

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64372.72851115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.34536107
  PAW double counting   =     84620.96657921   -92056.62953910
  entropy T*S    EENTRO =        -0.01592305
  eigenvalues    EBANDS =    -21660.21301995
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20122554 eV

  energy without entropy =    -1001.18530248  energy(sigma->0) =    -1001.19326401


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




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


    TRIAL :  cpu time      3.4391: real time      3.4472
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1421: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      3.5826: real time      3.5915

 eigenvalue-minimisations  :  4040
 total energy-change (2. order) :-0.5056470E-05  (-0.5057303E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9756847 magnetization      -0.5749276

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64372.72851115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.34536107
  PAW double counting   =     84620.96657921   -92056.62953910
  entropy T*S    EENTRO =        -0.01592305
  eigenvalues    EBANDS =    -21660.21302501
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20123059 eV

  energy without entropy =    -1001.18530754  energy(sigma->0) =    -1001.19326907


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




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


    POTLOK:  cpu time      0.4443: real time      0.4453
    SETDIJ:  cpu time      1.7905: real time      1.7948
    TRIAL :  cpu time      1.7506: real time      1.7550
    CORREC:  cpu time      3.1422: real time      3.1499
    CHARGE:  cpu time      0.1474: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.2763: real time      7.2942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4474096E-01  (-0.2130435E-01)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0032417 magnetization      -0.5683094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64343.70884515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.10603835
  PAW double counting   =     84637.22725553   -92072.62780078
  entropy T*S    EENTRO =        -0.01742016
  eigenvalues    EBANDS =    -21688.21104196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.15648963 eV

  energy without entropy =    -1001.13906947  energy(sigma->0) =    -1001.14777955


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




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


    POTLOK:  cpu time      0.5296: real time      0.5308
    SETDIJ:  cpu time      1.8590: real time      1.8633
    TRIAL :  cpu time      1.7470: real time      1.7514
    CORREC:  cpu time      3.2232: real time      3.2311
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.4997: real time      7.5642

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2742797E-01  (-0.6629749E-02)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0112041 magnetization      -0.5608855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64351.90959520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.33320153
  PAW double counting   =     84646.43592887   -92084.40049503
  entropy T*S    EENTRO =        -0.01877717
  eigenvalues    EBANDS =    -21677.69936505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.18391761 eV

  energy without entropy =    -1001.16514044  energy(sigma->0) =    -1001.17452902


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




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


    POTLOK:  cpu time      0.4454: real time      0.4465
    SETDIJ:  cpu time      1.8565: real time      1.8609
    TRIAL :  cpu time      1.6831: real time      1.6874
    CORREC:  cpu time      3.1695: real time      3.1773
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.2994: real time      7.3178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8872650E-02  (-0.3962312E-02)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0061355 magnetization      -0.5540602

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64356.69407085
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.43203211
  PAW double counting   =     84651.99158028   -92090.50641795
  entropy T*S    EENTRO =        -0.01982435
  eigenvalues    EBANDS =    -21672.47096412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19279026 eV

  energy without entropy =    -1001.17296591  energy(sigma->0) =    -1001.18287808


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




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


    POTLOK:  cpu time      0.4481: real time      0.4491
    SETDIJ:  cpu time      1.8491: real time      1.8535
    TRIAL :  cpu time      1.8576: real time      1.8623
    CORREC:  cpu time      3.1981: real time      3.2060
    CHARGE:  cpu time      0.1748: real time      0.1752
    --------------------------------------------
      LOOP:  cpu time      7.5290: real time      7.5474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4597816E-02  (-0.5431135E-03)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0011073 magnetization      -0.5529798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64358.74401354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.44513513
  PAW double counting   =     84654.17038864   -92091.90469964
  entropy T*S    EENTRO =        -0.01991967
  eigenvalues    EBANDS =    -21671.21820174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19738807 eV

  energy without entropy =    -1001.17746840  energy(sigma->0) =    -1001.18742824


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




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


    POTLOK:  cpu time      0.4929: real time      0.4941
    SETDIJ:  cpu time      1.8597: real time      1.8641
    TRIAL :  cpu time      1.7695: real time      1.7739
    CORREC:  cpu time      3.1885: real time      3.1963
    CHARGE:  cpu time      0.1465: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time      7.4582: real time      7.4766

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5498071E-03  (-0.3151123E-03)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0010998 magnetization      -0.5521128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64358.30207013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.43013908
  PAW double counting   =     84652.95070840   -92090.08449752
  entropy T*S    EENTRO =        -0.01984380
  eigenvalues    EBANDS =    -21672.24612547
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19793788 eV

  energy without entropy =    -1001.17809408  energy(sigma->0) =    -1001.18801598


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




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


    POTLOK:  cpu time      0.4876: real time      0.4888
    SETDIJ:  cpu time      1.8601: real time      1.8645
    TRIAL :  cpu time      1.7819: real time      1.7864
    CORREC:  cpu time      3.2210: real time      3.2289
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.4977: real time      7.5165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3239155E-03  (-0.3520083E-03)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0078824 magnetization      -0.5506605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64358.91994150
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.50611260
  PAW double counting   =     84648.98345438   -92085.74874905
  entropy T*S    EENTRO =        -0.01989582
  eigenvalues    EBANDS =    -21672.07312185
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19826180 eV

  energy without entropy =    -1001.17836597  energy(sigma->0) =    -1001.18831388


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




--------------------------------------- Iteration      3(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4475: real time      0.4485
    SETDIJ:  cpu time      1.8665: real time      1.8709
    TRIAL :  cpu time      1.8660: real time      1.8707
    CORREC:  cpu time      3.1872: real time      3.1950
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.5076: real time      7.5259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3901098E-03  (-0.2863855E-03)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0142940 magnetization      -0.5506069

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64361.44799814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66714998
  PAW double counting   =     84644.86837726   -92081.72658125
  entropy T*S    EENTRO =        -0.01998131
  eigenvalues    EBANDS =    -21669.61353137
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19865191 eV

  energy without entropy =    -1001.17867059  energy(sigma->0) =    -1001.18866125


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




--------------------------------------- Iteration      3(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4482: real time      0.4493
    SETDIJ:  cpu time      1.8740: real time      1.8784
    TRIAL :  cpu time      1.8396: real time      1.8442
    CORREC:  cpu time      3.2497: real time      3.2576
    CHARGE:  cpu time      0.1557: real time      0.1561
    --------------------------------------------
      LOOP:  cpu time      7.5679: real time      7.5869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3021799E-03  (-0.1957755E-03)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0154818 magnetization      -0.5517072

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.70239553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79760323
  PAW double counting   =     84641.96702349   -92078.96110972
  entropy T*S    EENTRO =        -0.01993456
  eigenvalues    EBANDS =    -21667.35392167
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19895409 eV

  energy without entropy =    -1001.17901952  energy(sigma->0) =    -1001.18898680


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4483
    SETDIJ:  cpu time      1.8801: real time      1.8846
    TRIAL :  cpu time      1.7000: real time      1.7043
    CORREC:  cpu time      3.1845: real time      3.1922
    CHARGE:  cpu time      0.1446: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.3583: real time      7.3765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2023064E-03  (-0.3050914E-04)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0148211 magnetization      -0.5520529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.35403289
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85869733
  PAW double counting   =     84639.12568823   -92075.89996919
  entropy T*S    EENTRO =        -0.01991633
  eigenvalues    EBANDS =    -21666.98343273
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19915639 eV

  energy without entropy =    -1001.17924006  energy(sigma->0) =    -1001.18919823


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5275: real time      0.5288
    SETDIJ:  cpu time      1.8546: real time      1.8590
    TRIAL :  cpu time      1.7332: real time      1.7375
    CORREC:  cpu time      3.2168: real time      3.2247
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4732: real time      7.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1952895E-04  (-0.2591375E-04)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0146134 magnetization      -0.5521134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.21161346
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85785404
  PAW double counting   =     84638.71147696   -92075.38350005
  entropy T*S    EENTRO =        -0.01994127
  eigenvalues    EBANDS =    -21667.22730450
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19917592 eV

  energy without entropy =    -1001.17923465  energy(sigma->0) =    -1001.18920528


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4459: real time      0.4469
    SETDIJ:  cpu time      1.8857: real time      1.8901
    TRIAL :  cpu time      1.7167: real time      1.7210
    CORREC:  cpu time      3.1557: real time      3.1634
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.3525: real time      7.3707

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2890563E-05  (-0.1918511E-04)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0148230 magnetization      -0.5519258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.20184344
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85588612
  PAW double counting   =     84638.89492600   -92075.54275303
  entropy T*S    EENTRO =        -0.01996330
  eigenvalues    EBANDS =    -21667.25928061
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19917881 eV

  energy without entropy =    -1001.17921551  energy(sigma->0) =    -1001.18919716


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4468: real time      0.4478
    SETDIJ:  cpu time      1.8667: real time      1.8711
    TRIAL :  cpu time      1.8911: real time      1.8958
    CORREC:  cpu time      3.2375: real time      3.2454
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.5962: real time      7.6150

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6502436E-05  (-0.1578686E-04)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0141956 magnetization      -0.5519156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.29571051
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85604812
  PAW double counting   =     84639.31012727   -92076.01600490
  entropy T*S    EENTRO =        -0.01995418
  eigenvalues    EBANDS =    -21667.10750942
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918531 eV

  energy without entropy =    -1001.17923113  energy(sigma->0) =    -1001.18920822


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.8725: real time      1.8770
    TRIAL :  cpu time      1.7429: real time      1.7473
    CORREC:  cpu time      3.1628: real time      3.1706
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.3909: real time      7.4093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2907909E-06  (-0.1022490E-04)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0133327 magnetization      -0.5520112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.17682799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84952109
  PAW double counting   =     84639.62327906   -92076.33346198
  entropy T*S    EENTRO =        -0.01993717
  eigenvalues    EBANDS =    -21667.21556846
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918502 eV

  energy without entropy =    -1001.17924786  energy(sigma->0) =    -1001.18921644


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time      0.5056: real time      0.5068
    SETDIJ:  cpu time      1.8784: real time      1.8832
    TRIAL :  cpu time      1.7318: real time      1.7363
    CORREC:  cpu time      3.2999: real time      3.3085
    CHARGE:  cpu time      0.1456: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.5624: real time      7.5822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3476191E-05  (-0.6977585E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0131057 magnetization      -0.5519162

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.01429709
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84313856
  PAW double counting   =     84639.67997061   -92076.35069878
  entropy T*S    EENTRO =        -0.01995204
  eigenvalues    EBANDS =    -21667.41119206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918850 eV

  energy without entropy =    -1001.17923646  energy(sigma->0) =    -1001.18921248


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




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


    POTLOK:  cpu time      0.4840: real time      0.4851
    SETDIJ:  cpu time      1.8759: real time      1.8806
    TRIAL :  cpu time      1.7615: real time      1.7662
    CORREC:  cpu time      3.1462: real time      3.1543
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4077: real time      7.4270

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5049078E-06  (-0.6763330E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0124741 magnetization      -0.5519724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04464384
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84208953
  PAW double counting   =     84639.91822736   -92076.60103724
  entropy T*S    EENTRO =        -0.01994186
  eigenvalues    EBANDS =    -21667.36770021
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918900 eV

  energy without entropy =    -1001.17924715  energy(sigma->0) =    -1001.18921808


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




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


    POTLOK:  cpu time      0.4449: real time      0.4461
    SETDIJ:  cpu time      1.8736: real time      1.8782
    TRIAL :  cpu time      1.9122: real time      1.9173
    CORREC:  cpu time      3.2067: real time      3.2152
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.5786: real time      7.5988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2114844E-05  (-0.5502463E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0121450 magnetization      -0.5519203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.95272485
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83837791
  PAW double counting   =     84639.99815556   -92076.66061286
  entropy T*S    EENTRO =        -0.01994969
  eigenvalues    EBANDS =    -21667.47627245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919112 eV

  energy without entropy =    -1001.17924143  energy(sigma->0) =    -1001.18921627


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




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


    POTLOK:  cpu time      0.4516: real time      0.4527
    SETDIJ:  cpu time      1.8723: real time      1.8770
    TRIAL :  cpu time      1.7110: real time      1.7156
    CORREC:  cpu time      3.1995: real time      3.2077
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.3930: real time      7.4123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1136097E-05  (-0.5488741E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0115613 magnetization      -0.5519548

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.96185229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83743688
  PAW double counting   =     84640.16341690   -92076.82804070
  entropy T*S    EENTRO =        -0.01994297
  eigenvalues    EBANDS =    -21667.46403077
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919225 eV

  energy without entropy =    -1001.17924929  energy(sigma->0) =    -1001.18922077


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4755
    SETDIJ:  cpu time      1.8705: real time      1.8752
    TRIAL :  cpu time      1.7444: real time      1.7489
    CORREC:  cpu time      3.2141: real time      3.2224
    CHARGE:  cpu time      0.1400: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4444: real time      7.4640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2230547E-05  (-0.4657776E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0111637 magnetization      -0.5519174

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.90349118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83517435
  PAW double counting   =     84640.23249205   -92076.87964903
  entropy T*S    EENTRO =        -0.01994831
  eigenvalues    EBANDS =    -21667.53760514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919449 eV

  energy without entropy =    -1001.17924617  energy(sigma->0) =    -1001.18922033


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.9447: real time      1.9496
    TRIAL :  cpu time      1.6867: real time      1.6912
    CORREC:  cpu time      3.1579: real time      3.1660
    CHARGE:  cpu time      0.1561: real time      0.1565
    --------------------------------------------
      LOOP:  cpu time      7.3953: real time      7.4148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1476626E-05  (-0.4786661E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0105518 magnetization      -0.5519402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.91217407
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83475431
  PAW double counting   =     84640.35621693   -92076.99966668
  entropy T*S    EENTRO =        -0.01994331
  eigenvalues    EBANDS =    -21667.53220556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919596 eV

  energy without entropy =    -1001.17925265  energy(sigma->0) =    -1001.18922431


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4484
    SETDIJ:  cpu time      1.8678: real time      1.8724
    TRIAL :  cpu time      1.8471: real time      1.8519
    CORREC:  cpu time      3.2737: real time      3.2823
    CHARGE:  cpu time      0.1447: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.5814: real time      7.6012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2440109E-05  (-0.4138871E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0100875 magnetization      -0.5519081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.87416016
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83348116
  PAW double counting   =     84640.41217469   -92077.03680589
  entropy T*S    EENTRO =        -0.01994769
  eigenvalues    EBANDS =    -21667.58777232
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919840 eV

  energy without entropy =    -1001.17925071  energy(sigma->0) =    -1001.18922456


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




--------------------------------------- Iteration      3(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4597: real time      0.4608
    SETDIJ:  cpu time      1.8726: real time      1.8773
    TRIAL :  cpu time      1.7046: real time      1.7092
    CORREC:  cpu time      3.1979: real time      3.2062
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3827: real time      7.4018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1766530E-05  (-0.4208234E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0094364 magnetization      -0.5519253

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.88841007
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83363043
  PAW double counting   =     84640.51144649   -92077.12811536
  entropy T*S    EENTRO =        -0.01994345
  eigenvalues    EBANDS =    -21667.58163138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19920017 eV

  energy without entropy =    -1001.17925672  energy(sigma->0) =    -1001.18922845


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




--------------------------------------- Iteration      3(  27)  ---------------------------------------


    POTLOK:  cpu time      0.5117: real time      0.5131
    SETDIJ:  cpu time      1.8681: real time      1.8726
    TRIAL :  cpu time      1.7151: real time      1.7197
    CORREC:  cpu time      3.2539: real time      3.2623
    CHARGE:  cpu time      0.1450: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4946: real time      7.5144

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2415632E-05  (-0.3579146E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0089355 magnetization      -0.5518971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.86439570
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83311564
  PAW double counting   =     84640.55305114   -92077.14853002
  entropy T*S    EENTRO =        -0.01994722
  eigenvalues    EBANDS =    -21667.62632762
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19920258 eV

  energy without entropy =    -1001.17925537  energy(sigma->0) =    -1001.18922898


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




--------------------------------------- Iteration      3(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.9549: real time      1.9599
    TRIAL :  cpu time      1.8448: real time      1.8497
    CORREC:  cpu time      3.1609: real time      3.1691
    CHARGE:  cpu time      0.1572: real time      0.1576
    --------------------------------------------
      LOOP:  cpu time      7.5716: real time      7.5911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1553199E-05  (-0.3633436E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0082776 magnetization      -0.5519083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.88433373
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83375098
  PAW double counting   =     84640.63232015   -92077.21681344
  entropy T*S    EENTRO =        -0.01994391
  eigenvalues    EBANDS =    -21667.61800830
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19920414 eV

  energy without entropy =    -1001.17926022  energy(sigma->0) =    -1001.18923218


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




--------------------------------------- Iteration      3(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4459
    SETDIJ:  cpu time      1.8579: real time      1.8624
    TRIAL :  cpu time      1.8335: real time      1.8384
    CORREC:  cpu time      3.2193: real time      3.2278
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4959: real time      7.5154

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1988708E-05  (-0.3152922E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0077479 magnetization      -0.5518826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.87282847
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83383356
  PAW double counting   =     84640.66517722   -92077.22775932
  entropy T*S    EENTRO =        -0.01994666
  eigenvalues    EBANDS =    -21667.65151264
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19920613 eV

  energy without entropy =    -1001.17925947  energy(sigma->0) =    -1001.18923280


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




--------------------------------------- Iteration      3(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4520
    SETDIJ:  cpu time      1.8832: real time      1.8879
    TRIAL :  cpu time      1.7484: real time      1.7531
    CORREC:  cpu time      3.1856: real time      3.1939
    CHARGE:  cpu time      0.1480: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.4171: real time      7.4367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1307970E-05  (-0.3131616E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0071266 magnetization      -0.5518768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.89311884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83468968
  PAW double counting   =     84640.72816452   -92077.27732426
  entropy T*S    EENTRO =        -0.01994455
  eigenvalues    EBANDS =    -21667.64549930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19920743 eV

  energy without entropy =    -1001.17926288  energy(sigma->0) =    -1001.18923516


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




--------------------------------------- Iteration      3(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4970: real time      0.4983
    SETDIJ:  cpu time      1.8746: real time      1.8792
    TRIAL :  cpu time      1.7135: real time      1.7181
    CORREC:  cpu time      3.2447: real time      3.2530
    CHARGE:  cpu time      0.1391: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.4697: real time      7.4895

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1552442E-05  (-0.2769458E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0066229 magnetization      -0.5518458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.89063390
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83509355
  PAW double counting   =     84640.75897004   -92077.28784018
  entropy T*S    EENTRO =        -0.01994620
  eigenvalues    EBANDS =    -21667.66868138
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19920899 eV

  energy without entropy =    -1001.17926279  energy(sigma->0) =    -1001.18923589


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




--------------------------------------- Iteration      3(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4482: real time      0.4492
    SETDIJ:  cpu time      1.8806: real time      1.8854
    TRIAL :  cpu time      1.6985: real time      1.7031
    CORREC:  cpu time      3.1592: real time      3.1674
    CHARGE:  cpu time      0.1448: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time      7.3321: real time      7.3513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155931E-05  (-0.2648677E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0061137 magnetization      -0.5518293

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.90648045
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83588089
  PAW double counting   =     84640.80794768   -92077.32340606
  entropy T*S    EENTRO =        -0.01994507
  eigenvalues    EBANDS =    -21667.66703344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921014 eV

  energy without entropy =    -1001.17926507  energy(sigma->0) =    -1001.18923761


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




--------------------------------------- Iteration      3(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4488: real time      0.4498
    SETDIJ:  cpu time      1.8646: real time      1.8693
    TRIAL :  cpu time      1.8549: real time      1.8599
    CORREC:  cpu time      3.2701: real time      3.2785
    CHARGE:  cpu time      0.1455: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5848: real time      7.6047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1269145E-05  (-0.2318688E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0057353 magnetization      -0.5518070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.90707210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83628181
  PAW double counting   =     84640.83540695   -92077.33495724
  entropy T*S    EENTRO =        -0.01994585
  eigenvalues    EBANDS =    -21667.68275319
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921141 eV

  energy without entropy =    -1001.17926556  energy(sigma->0) =    -1001.18923849


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




--------------------------------------- Iteration      3(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4618: real time      0.4629
    SETDIJ:  cpu time      1.8779: real time      1.8827
    TRIAL :  cpu time      1.7422: real time      1.7468
    CORREC:  cpu time      3.1945: real time      3.2027
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.4371: real time      7.4567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9338983E-06  (-0.2237265E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0053912 magnetization      -0.5517940

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.91621647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83680091
  PAW double counting   =     84640.86837802   -92077.35797994
  entropy T*S    EENTRO =        -0.01994550
  eigenvalues    EBANDS =    -21667.68407645
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921235 eV

  energy without entropy =    -1001.17926685  energy(sigma->0) =    -1001.18923960


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




--------------------------------------- Iteration      3(  35)  ---------------------------------------


    POTLOK:  cpu time      0.5251: real time      0.5265
    SETDIJ:  cpu time      1.8743: real time      1.8789
    TRIAL :  cpu time      1.7137: real time      1.7184
    CORREC:  cpu time      3.3295: real time      3.3388
    CHARGE:  cpu time      0.1455: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.5890: real time      7.6099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9880459E-06  (-0.2167893E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0050860 magnetization      -0.5517799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.91765571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83707675
  PAW double counting   =     84640.88946040   -92077.36905092
  entropy T*S    EENTRO =        -0.01994573
  eigenvalues    EBANDS =    -21667.69292577
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921333 eV

  energy without entropy =    -1001.17926761  energy(sigma->0) =    -1001.18924047


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




--------------------------------------- Iteration      3(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4486: real time      0.4497
    SETDIJ:  cpu time      1.9037: real time      1.9085
    TRIAL :  cpu time      1.7930: real time      1.7978
    CORREC:  cpu time      3.1660: real time      3.1742
    CHARGE:  cpu time      0.1545: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.4666: real time      7.4863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1005508E-05  (-0.2128473E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0047793 magnetization      -0.5517680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92168194
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83738408
  PAW double counting   =     84640.91298077   -92077.38462181
  entropy T*S    EENTRO =        -0.01994566
  eigenvalues    EBANDS =    -21667.69715715
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921434 eV

  energy without entropy =    -1001.17926868  energy(sigma->0) =    -1001.18924151


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




--------------------------------------- Iteration      3(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4479: real time      0.4491
    SETDIJ:  cpu time      1.8726: real time      1.8772
    TRIAL :  cpu time      1.8693: real time      1.8743
    CORREC:  cpu time      3.2533: real time      3.2619
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.5833: real time      7.6033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1093649E-05  (-0.2051675E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0044878 magnetization      -0.5517559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92292515
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83759623
  PAW double counting   =     84640.93396843   -92077.39745895
  entropy T*S    EENTRO =        -0.01994579
  eigenvalues    EBANDS =    -21667.70427776
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921543 eV

  energy without entropy =    -1001.17926964  energy(sigma->0) =    -1001.18924254


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




--------------------------------------- Iteration      3(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8490: real time      1.8536
    TRIAL :  cpu time      1.7625: real time      1.7673
    CORREC:  cpu time      3.1682: real time      3.1764
    CHARGE:  cpu time      0.1606: real time      0.1610
    --------------------------------------------
      LOOP:  cpu time      7.3954: real time      7.4145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1121720E-05  (-0.1974695E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0042005 magnetization      -0.5517458

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92472177
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83780146
  PAW double counting   =     84640.95582049   -92077.41219310
  entropy T*S    EENTRO =        -0.01994576
  eigenvalues    EBANDS =    -21667.70980527
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921655 eV

  energy without entropy =    -1001.17927079  energy(sigma->0) =    -1001.18924367


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




--------------------------------------- Iteration      3(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4914: real time      0.4928
    SETDIJ:  cpu time      1.8747: real time      1.8794
    TRIAL :  cpu time      1.7156: real time      1.7200
    CORREC:  cpu time      3.2573: real time      3.2658
    CHARGE:  cpu time      0.1396: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.4797: real time      7.4995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155306E-05  (-0.1857512E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0039342 magnetization      -0.5517383

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92458005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83793464
  PAW double counting   =     84640.97538130   -92077.42470121
  entropy T*S    EENTRO =        -0.01994592
  eigenvalues    EBANDS =    -21667.71713405
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921771 eV

  energy without entropy =    -1001.17927179  energy(sigma->0) =    -1001.18924475


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




--------------------------------------- Iteration      3(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4490: real time      0.4501
    SETDIJ:  cpu time      1.8807: real time      1.8854
    TRIAL :  cpu time      1.7013: real time      1.7059
    CORREC:  cpu time      3.1686: real time      3.1768
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3402: real time      7.3595

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095294E-05  (-0.1754695E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0036772 magnetization      -0.5517344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92537479
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83808258
  PAW double counting   =     84640.99486490   -92077.43825391
  entropy T*S    EENTRO =        -0.01994587
  eigenvalues    EBANDS =    -21667.72241909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921881 eV

  energy without entropy =    -1001.17927293  energy(sigma->0) =    -1001.18924587


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




--------------------------------------- Iteration      3(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      1.8783: real time      1.8830
    TRIAL :  cpu time      1.8728: real time      1.8778
    CORREC:  cpu time      3.2846: real time      3.2932
    CHARGE:  cpu time      0.1420: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time      7.6326: real time      7.6525

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1032502E-05  (-0.1657417E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0034428 magnetization      -0.5517344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92427743
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83816661
  PAW double counting   =     84641.01041646   -92077.44770649
  entropy T*S    EENTRO =        -0.01994608
  eigenvalues    EBANDS =    -21667.72970055
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921984 eV

  energy without entropy =    -1001.17927376  energy(sigma->0) =    -1001.18924680


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




--------------------------------------- Iteration      3(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4679: real time      0.4690
    SETDIJ:  cpu time      1.8767: real time      1.8815
    TRIAL :  cpu time      1.7152: real time      1.7198
    CORREC:  cpu time      3.1765: real time      3.1847
    CHARGE:  cpu time      0.1681: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      7.4053: real time      7.4249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9297073E-06  (-0.1608511E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0031906 magnetization      -0.5517362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92575855
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83833338
  PAW double counting   =     84641.02671694   -92077.45914507
  entropy T*S    EENTRO =        -0.01994596
  eigenvalues    EBANDS =    -21667.73324882
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922077 eV

  energy without entropy =    -1001.17927481  energy(sigma->0) =    -1001.18924779


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




--------------------------------------- Iteration      3(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4782: real time      0.4795
    SETDIJ:  cpu time      1.8679: real time      1.8723
    TRIAL :  cpu time      1.6978: real time      1.7021
    CORREC:  cpu time      3.2904: real time      3.2985
    CHARGE:  cpu time      0.1453: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time      7.4804: real time      7.4993

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9083014E-06  (-0.1514448E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0029519 magnetization      -0.5517385

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92466323
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83843672
  PAW double counting   =     84641.03872640   -92077.46478239
  entropy T*S    EENTRO =        -0.01994628
  eigenvalues    EBANDS =    -21667.74082065
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922168 eV

  energy without entropy =    -1001.17927539  energy(sigma->0) =    -1001.18924853


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




--------------------------------------- Iteration      3(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4536: real time      0.4547
    SETDIJ:  cpu time      2.1499: real time      2.1550
    TRIAL :  cpu time      1.9425: real time      1.9474
    CORREC:  cpu time      3.1520: real time      3.1597
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.8469: real time      7.8663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8085481E-06  (-0.1461298E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0026786 magnetization      -0.5517422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92864381
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83871820
  PAW double counting   =     84641.05464785   -92077.47584899
  entropy T*S    EENTRO =        -0.01994601
  eigenvalues    EBANDS =    -21667.74197688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922248 eV

  energy without entropy =    -1001.17927648  energy(sigma->0) =    -1001.18924948


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




--------------------------------------- Iteration      3(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4451: real time      0.4461
    SETDIJ:  cpu time      1.8669: real time      1.8713
    TRIAL :  cpu time      1.8430: real time      1.8476
    CORREC:  cpu time      3.2307: real time      3.2386
    CHARGE:  cpu time      0.1465: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.5334: real time      7.5518

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7999042E-06  (-0.1360644E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0024392 magnetization      -0.5517440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.92758207
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83886798
  PAW double counting   =     84641.06365551   -92077.47718032
  entropy T*S    EENTRO =        -0.01994651
  eigenvalues    EBANDS =    -21667.75086581
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922328 eV

  energy without entropy =    -1001.17927677  energy(sigma->0) =    -1001.18925003


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




--------------------------------------- Iteration      3(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4447: real time      0.4457
    SETDIJ:  cpu time      1.8519: real time      1.8562
    TRIAL :  cpu time      1.7557: real time      1.7601
    CORREC:  cpu time      3.1595: real time      3.1672
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3613: real time      7.3796

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6773917E-06  (-0.1349017E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0021537 magnetization      -0.5517478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.93474947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83928386
  PAW double counting   =     84641.07987866   -92077.48863515
  entropy T*S    EENTRO =        -0.01994605
  eigenvalues    EBANDS =    -21667.74888278
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922396 eV

  energy without entropy =    -1001.17927791  energy(sigma->0) =    -1001.18925093


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




--------------------------------------- Iteration      3(  47)  ---------------------------------------


    POTLOK:  cpu time      0.5013: real time      0.5025
    SETDIJ:  cpu time      1.8620: real time      1.8664
    TRIAL :  cpu time      1.7091: real time      1.7134
    CORREC:  cpu time      3.1969: real time      3.2047
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4091: real time      7.4276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7187336E-06  (-0.1254159E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0019108 magnetization      -0.5517468

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.93403966
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83948843
  PAW double counting   =     84641.08599780   -92077.48609920
  entropy T*S    EENTRO =        -0.01994664
  eigenvalues    EBANDS =    -21667.75845342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922468 eV

  energy without entropy =    -1001.17927804  energy(sigma->0) =    -1001.18925136


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




--------------------------------------- Iteration      3(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.8593: real time      1.8637
    TRIAL :  cpu time      1.6960: real time      1.7003
    CORREC:  cpu time      3.1517: real time      3.1594
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.2964: real time      7.3145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5853508E-06  (-0.1243353E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0016247 magnetization      -0.5517478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.94287909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.83998242
  PAW double counting   =     84641.10138217   -92077.49632722
  entropy T*S    EENTRO =        -0.01994622
  eigenvalues    EBANDS =    -21667.75526434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922527 eV

  energy without entropy =    -1001.17927905  energy(sigma->0) =    -1001.18925216


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




--------------------------------------- Iteration      3(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.8760: real time      1.8804
    TRIAL :  cpu time      1.8548: real time      1.8594
    CORREC:  cpu time      3.2536: real time      3.2616
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.5810: real time      7.5995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6196206E-06  (-0.1152126E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0013730 magnetization      -0.5517438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.94403164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84027121
  PAW double counting   =     84641.10728549   -92077.49354342
  entropy T*S    EENTRO =        -0.01994664
  eigenvalues    EBANDS =    -21667.76308874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922589 eV

  energy without entropy =    -1001.17927925  energy(sigma->0) =    -1001.18925257


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




--------------------------------------- Iteration      3(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4526
    SETDIJ:  cpu time      1.8955: real time      1.9000
    TRIAL :  cpu time      1.7176: real time      1.7219
    CORREC:  cpu time      3.2085: real time      3.2163
    CHARGE:  cpu time      0.1636: real time      0.1640
    --------------------------------------------
      LOOP:  cpu time      7.4377: real time      7.4560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4887988E-06  (-0.1117781E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0011005 magnetization      -0.5517408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.95207222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84075605
  PAW double counting   =     84641.12023798   -92077.50045230
  entropy T*S    EENTRO =        -0.01994643
  eigenvalues    EBANDS =    -21667.76157669
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922637 eV

  energy without entropy =    -1001.17927994  energy(sigma->0) =    -1001.18925316


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




--------------------------------------- Iteration      3(  51)  ---------------------------------------


    POTLOK:  cpu time      0.5332: real time      0.5345
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.7104: real time      1.7147
    CORREC:  cpu time      3.2662: real time      3.2743
    CHARGE:  cpu time      0.1482: real time      0.1486
    --------------------------------------------
      LOOP:  cpu time      7.5281: real time      7.5469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4689791E-06  (-0.1048154E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0008505 magnetization      -0.5517346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.95538816
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84110888
  PAW double counting   =     84641.12737710   -92077.49963484
  entropy T*S    EENTRO =        -0.01994663
  eigenvalues    EBANDS =    -21667.76657082
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922684 eV

  energy without entropy =    -1001.17928021  energy(sigma->0) =    -1001.18925353


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




--------------------------------------- Iteration      3(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.8795: real time      1.8840
    TRIAL :  cpu time      1.7775: real time      1.7819
    CORREC:  cpu time      3.1697: real time      3.1774
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4179: real time      7.4361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3718742E-06  (-0.1007799E-05)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0005981 magnetization      -0.5517284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.96177535
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84153977
  PAW double counting   =     84641.13771231   -92077.50346918
  entropy T*S    EENTRO =        -0.01994659
  eigenvalues    EBANDS =    -21667.76711556
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922721 eV

  energy without entropy =    -1001.17928062  energy(sigma->0) =    -1001.18925392


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




--------------------------------------- Iteration      3(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4466: real time      0.4476
    SETDIJ:  cpu time      1.8735: real time      1.8779
    TRIAL :  cpu time      1.7831: real time      1.7876
    CORREC:  cpu time      3.2330: real time      3.2409
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.4769: real time      7.4954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3296591E-06  (-0.9602598E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0003592 magnetization      -0.5517212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.96598784
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84189856
  PAW double counting   =     84641.14555815   -92077.50423718
  entropy T*S    EENTRO =        -0.01994669
  eigenvalues    EBANDS =    -21667.77034007
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922754 eV

  energy without entropy =    -1001.17928086  energy(sigma->0) =    -1001.18925420


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




--------------------------------------- Iteration      3(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4467: real time      0.4477
    SETDIJ:  cpu time      1.8653: real time      1.8697
    TRIAL :  cpu time      1.7632: real time      1.7676
    CORREC:  cpu time      3.1692: real time      3.1769
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.4050: real time      7.4230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2696470E-06  (-0.9286694E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      164.0001229 magnetization      -0.5517145

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.97109055
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84227118
  PAW double counting   =     84641.15441951   -92077.50675536
  entropy T*S    EENTRO =        -0.01994671
  eigenvalues    EBANDS =    -21667.77195333
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922781 eV

  energy without entropy =    -1001.17928111  energy(sigma->0) =    -1001.18925446


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




--------------------------------------- Iteration      3(  55)  ---------------------------------------


    POTLOK:  cpu time      0.5226: real time      0.5238
    SETDIJ:  cpu time      1.8695: real time      1.8739
    TRIAL :  cpu time      1.6975: real time      1.7017
    CORREC:  cpu time      3.2982: real time      3.3134
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.5339: real time      7.5597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2367888E-06  (-0.8956131E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9998954 magnetization      -0.5517083

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.97515056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84260028
  PAW double counting   =     84641.16233908   -92077.50824504
  entropy T*S    EENTRO =        -0.01994677
  eigenvalues    EBANDS =    -21667.77465253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922805 eV

  energy without entropy =    -1001.17928128  energy(sigma->0) =    -1001.18925466


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




--------------------------------------- Iteration      3(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4503
    SETDIJ:  cpu time      1.8765: real time      1.8809
    TRIAL :  cpu time      1.7023: real time      1.7066
    CORREC:  cpu time      3.1739: real time      3.1817
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3417: real time      7.3601

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2016604E-06  (-0.8706780E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9996719 magnetization      -0.5517033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.97936753
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84292275
  PAW double counting   =     84641.17053766   -92077.51045569
  entropy T*S    EENTRO =        -0.01994681
  eigenvalues    EBANDS =    -21667.77674610
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922825 eV

  energy without entropy =    -1001.17928144  energy(sigma->0) =    -1001.18925485


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




--------------------------------------- Iteration      3(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4485
    SETDIJ:  cpu time      1.8632: real time      1.8676
    TRIAL :  cpu time      1.8620: real time      1.8666
    CORREC:  cpu time      3.3410: real time      3.3491
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.6618: real time      7.6805

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1857261E-06  (-0.8472451E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9994548 magnetization      -0.5516995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.98295524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84321468
  PAW double counting   =     84641.17820749   -92077.51219576
  entropy T*S    EENTRO =        -0.01994687
  eigenvalues    EBANDS =    -21667.77938022
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922844 eV

  energy without entropy =    -1001.17928157  energy(sigma->0) =    -1001.18925500


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




--------------------------------------- Iteration      3(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4701: real time      0.4712
    SETDIJ:  cpu time      1.8701: real time      1.8745
    TRIAL :  cpu time      1.7465: real time      1.7508
    CORREC:  cpu time      3.2059: real time      3.2137
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.4526: real time      7.4711

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1749868E-06  (-0.8251155E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9992410 magnetization      -0.5516973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.98657113
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84349965
  PAW double counting   =     84641.18594328   -92077.51430553
  entropy T*S    EENTRO =        -0.01994692
  eigenvalues    EBANDS =    -21667.78167544
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922861 eV

  energy without entropy =    -1001.17928169  energy(sigma->0) =    -1001.18925515


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




--------------------------------------- Iteration      3(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5335: real time      0.5348
    SETDIJ:  cpu time      1.8869: real time      1.8913
    TRIAL :  cpu time      1.6996: real time      1.7039
    CORREC:  cpu time      3.2880: real time      3.2960
    CHARGE:  cpu time      0.1633: real time      0.1637
    --------------------------------------------
      LOOP:  cpu time      7.5722: real time      7.5909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1704611E-06  (-0.8004701E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9990326 magnetization      -0.5516965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.98979343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84376531
  PAW double counting   =     84641.19324698   -92077.51602590
  entropy T*S    EENTRO =        -0.01994698
  eigenvalues    EBANDS =    -21667.78430225
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922878 eV

  energy without entropy =    -1001.17928180  energy(sigma->0) =    -1001.18925529


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




--------------------------------------- Iteration      3(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4498: real time      0.4509
    SETDIJ:  cpu time      2.0475: real time      2.0524
    TRIAL :  cpu time      1.9112: real time      1.9159
    CORREC:  cpu time      3.1652: real time      3.1730
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.7143: real time      7.7334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1659209E-06  (-0.7756144E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9988272 magnetization      -0.5516970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.99316909
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84403351
  PAW double counting   =     84641.20044155   -92077.51785376
  entropy T*S    EENTRO =        -0.01994703
  eigenvalues    EBANDS =    -21667.78656161
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922895 eV

  energy without entropy =    -1001.17928192  energy(sigma->0) =    -1001.18925543


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




--------------------------------------- Iteration      3(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4472: real time      0.4483
    SETDIJ:  cpu time      1.8692: real time      1.8736
    TRIAL :  cpu time      1.9155: real time      1.9203
    CORREC:  cpu time      3.2306: real time      3.2384
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.6027: real time      7.6216

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1593435E-06  (-0.7466816E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9986275 magnetization      -0.5516983

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.99630573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84429138
  PAW double counting   =     84641.20711087   -92077.51914274
  entropy T*S    EENTRO =        -0.01994710
  eigenvalues    EBANDS =    -21667.78906329
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922911 eV

  energy without entropy =    -1001.17928201  energy(sigma->0) =    -1001.18925556


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




--------------------------------------- Iteration      3(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8773: real time      1.8817
    TRIAL :  cpu time      1.7624: real time      1.7668
    CORREC:  cpu time      3.1853: real time      3.1930
    CHARGE:  cpu time      0.1666: real time      0.1670
    --------------------------------------------
      LOOP:  cpu time      7.4583: real time      7.4799

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1447479E-06  (-0.7197026E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9984306 magnetization      -0.5516999

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64363.99968831
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84455669
  PAW double counting   =     84641.21364062   -92077.52050122
  entropy T*S    EENTRO =        -0.01994715
  eigenvalues    EBANDS =    -21667.79111736
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922925 eV

  energy without entropy =    -1001.17928211  energy(sigma->0) =    -1001.18925568


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




--------------------------------------- Iteration      3(  63)  ---------------------------------------


    POTLOK:  cpu time      0.5276: real time      0.5288
    SETDIJ:  cpu time      1.8709: real time      1.8753
    TRIAL :  cpu time      1.7044: real time      1.7086
    CORREC:  cpu time      3.2803: real time      3.2895
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.5241: real time      7.5441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1305598E-06  (-0.6916115E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9982401 magnetization      -0.5517016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.00278312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84480983
  PAW double counting   =     84641.21960467   -92077.52124662
  entropy T*S    EENTRO =        -0.01994721
  eigenvalues    EBANDS =    -21667.79349443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922938 eV

  energy without entropy =    -1001.17928217  energy(sigma->0) =    -1001.18925578


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




--------------------------------------- Iteration      3(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4471: real time      0.4483
    SETDIJ:  cpu time      1.8795: real time      1.8841
    TRIAL :  cpu time      1.7043: real time      1.7088
    CORREC:  cpu time      3.1713: real time      3.1795
    CHARGE:  cpu time      0.1394: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3428: real time      7.3618

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1105946E-06  (-0.6684548E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9980514 magnetization      -0.5517031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.00618014
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84507127
  PAW double counting   =     84641.22558893   -92077.52227828
  entropy T*S    EENTRO =        -0.01994726
  eigenvalues    EBANDS =    -21667.79531149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922949 eV

  energy without entropy =    -1001.17928224  energy(sigma->0) =    -1001.18925587


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




--------------------------------------- Iteration      3(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4506: real time      0.4518
    SETDIJ:  cpu time      1.8679: real time      1.8726
    TRIAL :  cpu time      1.8580: real time      1.8630
    CORREC:  cpu time      3.2511: real time      3.2595
    CHARGE:  cpu time      0.1420: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time      7.5708: real time      7.5907

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9560608E-07  (-0.6451773E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9978696 magnetization      -0.5517045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.00909287
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84531155
  PAW double counting   =     84641.23101258   -92077.52264638
  entropy T*S    EENTRO =        -0.01994732
  eigenvalues    EBANDS =    -21667.79769464
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922959 eV

  energy without entropy =    -1001.17928227  energy(sigma->0) =    -1001.18925593


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




--------------------------------------- Iteration      3(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4683
    SETDIJ:  cpu time      1.8852: real time      1.8898
    TRIAL :  cpu time      1.7135: real time      1.7181
    CORREC:  cpu time      3.2067: real time      3.2150
    CHARGE:  cpu time      0.1439: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.4172: real time      7.4367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7866765E-07  (-0.6271279E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9976880 magnetization      -0.5517052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.01243030
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84556301
  PAW double counting   =     84641.23671261   -92077.52365579
  entropy T*S    EENTRO =        -0.01994736
  eigenvalues    EBANDS =    -21667.79929930
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922967 eV

  energy without entropy =    -1001.17928231  energy(sigma->0) =    -1001.18925599


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




--------------------------------------- Iteration      3(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4976
    SETDIJ:  cpu time      1.8745: real time      1.8792
    TRIAL :  cpu time      1.6981: real time      1.7028
    CORREC:  cpu time      3.3013: real time      3.3098
    CHARGE:  cpu time      0.1438: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time      7.5151: real time      7.5347

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6923801E-07  (-0.6067782E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9975140 magnetization      -0.5517058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.01501333
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84578257
  PAW double counting   =     84641.24168687   -92077.52373102
  entropy T*S    EENTRO =        -0.01994743
  eigenvalues    EBANDS =    -21667.80183490
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922974 eV

  energy without entropy =    -1001.17928231  energy(sigma->0) =    -1001.18925602


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




--------------------------------------- Iteration      3(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4526: real time      0.4537
    SETDIJ:  cpu time      2.0577: real time      2.0630
    TRIAL :  cpu time      1.8595: real time      1.8643
    CORREC:  cpu time      3.1713: real time      3.1796
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.6828: real time      7.7027

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5609763E-07  (-0.5896074E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9973392 magnetization      -0.5517059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.01822294
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84601962
  PAW double counting   =     84641.24721043   -92077.52484065
  entropy T*S    EENTRO =        -0.01994746
  eigenvalues    EBANDS =    -21667.80327626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922979 eV

  energy without entropy =    -1001.17928234  energy(sigma->0) =    -1001.18925607


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




--------------------------------------- Iteration      3(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4497: real time      0.4508
    SETDIJ:  cpu time      1.8741: real time      1.8788
    TRIAL :  cpu time      1.8912: real time      1.8963
    CORREC:  cpu time      3.2267: real time      3.2350
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.5897: real time      7.6095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4969479E-07  (-0.5660316E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9971738 magnetization      -0.5517060

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.02046810
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84621770
  PAW double counting   =     84641.25178097   -92077.52468948
  entropy T*S    EENTRO =        -0.01994753
  eigenvalues    EBANDS =    -21667.80595090
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922984 eV

  energy without entropy =    -1001.17928232  energy(sigma->0) =    -1001.18925608


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




--------------------------------------- Iteration      3(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4556
    SETDIJ:  cpu time      1.8653: real time      1.8699
    TRIAL :  cpu time      1.7678: real time      1.7724
    CORREC:  cpu time      3.1995: real time      3.2080
    CHARGE:  cpu time      0.1670: real time      0.1674
    --------------------------------------------
      LOOP:  cpu time      7.4554: real time      7.4746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3362948E-07  (-0.5454313E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9970087 magnetization      -0.5517057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.02347136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84643790
  PAW double counting   =     84641.25696436   -92077.52571670
  entropy T*S    EENTRO =        -0.01994755
  eigenvalues    EBANDS =    -21667.80732398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922988 eV

  energy without entropy =    -1001.17928232  energy(sigma->0) =    -1001.18925610


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




--------------------------------------- Iteration      3(  71)  ---------------------------------------


    POTLOK:  cpu time      0.5364: real time      0.5377
    SETDIJ:  cpu time      1.8849: real time      1.8896
    TRIAL :  cpu time      1.7148: real time      1.7195
    CORREC:  cpu time      3.2392: real time      3.2476
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.5156: real time      7.5350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2258457E-07  (-0.5200263E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9968534 magnetization      -0.5517055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.02550883
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84661922
  PAW double counting   =     84641.26109451   -92077.52540985
  entropy T*S    EENTRO =        -0.01994762
  eigenvalues    EBANDS =    -21667.80990482
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922990 eV

  energy without entropy =    -1001.17928228  energy(sigma->0) =    -1001.18925609


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




--------------------------------------- Iteration      3(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4481: real time      0.4493
    SETDIJ:  cpu time      1.9169: real time      1.9217
    TRIAL :  cpu time      1.7010: real time      1.7054
    CORREC:  cpu time      3.1720: real time      3.1804
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.3792: real time      7.3988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135049E-08  (-0.5011004E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9966996 magnetization      -0.5517051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.02817348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84681816
  PAW double counting   =     84641.26564479   -92077.52604957
  entropy T*S    EENTRO =        -0.01994765
  eigenvalues    EBANDS =    -21667.81134962
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922990 eV

  energy without entropy =    -1001.17928225  energy(sigma->0) =    -1001.18925608


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




--------------------------------------- Iteration      3(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4485: real time      0.4495
    SETDIJ:  cpu time      1.8732: real time      1.8780
    TRIAL :  cpu time      1.8294: real time      1.8343
    CORREC:  cpu time      3.2866: real time      3.2951
    CHARGE:  cpu time      0.1724: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      7.6112: real time      7.6311

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1175795E-07  (-0.4813554E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9965531 magnetization      -0.5517049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.03009068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84698602
  PAW double counting   =     84641.26936809   -92077.52569286
  entropy T*S    EENTRO =        -0.01994770
  eigenvalues    EBANDS =    -21667.81368024
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922989 eV

  energy without entropy =    -1001.17928219  energy(sigma->0) =    -1001.18925604


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




--------------------------------------- Iteration      3(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4612
    SETDIJ:  cpu time      1.8616: real time      1.8663
    TRIAL :  cpu time      1.7202: real time      1.7247
    CORREC:  cpu time      3.1929: real time      3.2013
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.3833: real time      7.4028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2661545E-07  (-0.4675677E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9964081 magnetization      -0.5517047

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.03238408
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84716356
  PAW double counting   =     84641.27329198   -92077.52590692
  entropy T*S    EENTRO =        -0.01994773
  eigenvalues    EBANDS =    -21667.81527413
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922986 eV

  energy without entropy =    -1001.17928213  energy(sigma->0) =    -1001.18925600


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




--------------------------------------- Iteration      3(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4868: real time      0.4880
    SETDIJ:  cpu time      1.8786: real time      1.8834
    TRIAL :  cpu time      1.7132: real time      1.7179
    CORREC:  cpu time      3.2626: real time      3.2734
    CHARGE:  cpu time      0.1695: real time      0.1699
    --------------------------------------------
      LOOP:  cpu time      7.5116: real time      7.5337

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3237801E-07  (-0.4532266E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9962680 magnetization      -0.5517045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.03418059
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84731935
  PAW double counting   =     84641.27669651   -92077.52552553
  entropy T*S    EENTRO =        -0.01994778
  eigenvalues    EBANDS =    -21667.81741926
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922983 eV

  energy without entropy =    -1001.17928205  energy(sigma->0) =    -1001.18925594


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




--------------------------------------- Iteration      3(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4534
    SETDIJ:  cpu time      1.9492: real time      1.9541
    TRIAL :  cpu time      1.7759: real time      1.7807
    CORREC:  cpu time      3.1785: real time      3.1867
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4963: real time      7.5158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3703462E-07  (-0.4423607E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9961296 magnetization      -0.5517043

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.03617305
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84747943
  PAW double counting   =     84641.28016887   -92077.52545509
  entropy T*S    EENTRO =        -0.01994781
  eigenvalues    EBANDS =    -21667.81912961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922979 eV

  energy without entropy =    -1001.17928198  energy(sigma->0) =    -1001.18925589


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




--------------------------------------- Iteration      3(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4528
    SETDIJ:  cpu time      1.8723: real time      1.8771
    TRIAL :  cpu time      1.8118: real time      1.8167
    CORREC:  cpu time      3.2563: real time      3.2647
    CHARGE:  cpu time      0.1596: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.5528: real time      7.5726

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3429886E-07  (-0.4290099E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9959955 magnetization      -0.5517041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.03784723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84762526
  PAW double counting   =     84641.28324743   -92077.52495820
  entropy T*S    EENTRO =        -0.01994785
  eigenvalues    EBANDS =    -21667.82117663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922976 eV

  energy without entropy =    -1001.17928191  energy(sigma->0) =    -1001.18925583


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




--------------------------------------- Iteration      3(  78)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8627: real time      1.8674
    TRIAL :  cpu time      1.7752: real time      1.7800
    CORREC:  cpu time      3.1997: real time      3.2080
    CHARGE:  cpu time      0.1479: real time      0.1482
    --------------------------------------------
      LOOP:  cpu time      7.4379: real time      7.4575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3303285E-07  (-0.4157703E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9958640 magnetization      -0.5517041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.03965652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84777408
  PAW double counting   =     84641.28627016   -92077.52459585
  entropy T*S    EENTRO =        -0.01994789
  eigenvalues    EBANDS =    -21667.82290117
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922973 eV

  energy without entropy =    -1001.17928184  energy(sigma->0) =    -1001.18925578


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




--------------------------------------- Iteration      3(  79)  ---------------------------------------


    POTLOK:  cpu time      0.4882: real time      0.4893
    SETDIJ:  cpu time      1.8682: real time      1.8729
    TRIAL :  cpu time      1.7202: real time      1.7248
    CORREC:  cpu time      3.2327: real time      3.2411
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4502: real time      7.4695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3344030E-07  (-0.4002287E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9957375 magnetization      -0.5517042

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04121354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84791107
  PAW double counting   =     84641.28890873   -92077.52385595
  entropy T*S    EENTRO =        -0.01994793
  eigenvalues    EBANDS =    -21667.82485956
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922969 eV

  energy without entropy =    -1001.17928177  energy(sigma->0) =    -1001.18925573


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




--------------------------------------- Iteration      3(  80)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4506
    SETDIJ:  cpu time      1.8831: real time      1.8878
    TRIAL :  cpu time      1.8231: real time      1.8308
    CORREC:  cpu time      3.1694: real time      3.1772
    CHARGE:  cpu time      0.1405: real time      0.1409
    --------------------------------------------
      LOOP:  cpu time      7.4669: real time      7.4886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3658351E-07  (-0.3877663E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9956135 magnetization      -0.5517045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04289477
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84805094
  PAW double counting   =     84641.29142685   -92077.52318751
  entropy T*S    EENTRO =        -0.01994796
  eigenvalues    EBANDS =    -21667.82650468
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922966 eV

  energy without entropy =    -1001.17928170  energy(sigma->0) =    -1001.18925568


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




--------------------------------------- Iteration      3(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4529
    SETDIJ:  cpu time      1.8708: real time      1.8752
    TRIAL :  cpu time      1.7788: real time      1.7833
    CORREC:  cpu time      3.2703: real time      3.2783
    CHARGE:  cpu time      0.1604: real time      0.1607
    --------------------------------------------
      LOOP:  cpu time      7.5328: real time      7.5516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3611785E-07  (-0.3747970E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9954940 magnetization      -0.5517048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04434183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84817992
  PAW double counting   =     84641.29359138   -92077.52216457
  entropy T*S    EENTRO =        -0.01994800
  eigenvalues    EBANDS =    -21667.82837400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922962 eV

  energy without entropy =    -1001.17928162  energy(sigma->0) =    -1001.18925562


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




--------------------------------------- Iteration      3(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8689: real time      1.8733
    TRIAL :  cpu time      1.7384: real time      1.7428
    CORREC:  cpu time      3.2042: real time      3.2120
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4179: real time      7.4360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3504101E-07  (-0.3653558E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9953763 magnetization      -0.5517053

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04593720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84831290
  PAW double counting   =     84641.29572649   -92077.52130134
  entropy T*S    EENTRO =        -0.01994803
  eigenvalues    EBANDS =    -21667.82990988
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922959 eV

  energy without entropy =    -1001.17928156  energy(sigma->0) =    -1001.18925557


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




--------------------------------------- Iteration      3(  83)  ---------------------------------------


    POTLOK:  cpu time      0.5316: real time      0.5328
    SETDIJ:  cpu time      1.8726: real time      1.8770
    TRIAL :  cpu time      1.7139: real time      1.7182
    CORREC:  cpu time      3.2910: real time      3.3010
    CHARGE:  cpu time      0.1443: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      7.5546: real time      7.5752

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3140303E-07  (-0.3549191E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9952630 magnetization      -0.5517059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04724513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84843262
  PAW double counting   =     84641.29756040   -92077.52011347
  entropy T*S    EENTRO =        -0.01994806
  eigenvalues    EBANDS =    -21667.83174337
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922955 eV

  energy without entropy =    -1001.17928149  energy(sigma->0) =    -1001.18925552


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




--------------------------------------- Iteration      3(  84)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4546
    SETDIJ:  cpu time      1.8940: real time      1.8988
    TRIAL :  cpu time      1.8361: real time      1.8410
    CORREC:  cpu time      3.1987: real time      3.2070
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.5229: real time      7.5428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2916204E-07  (-0.3476257E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9951506 magnetization      -0.5517066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04872913
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84855724
  PAW double counting   =     84641.29944121   -92077.51917609
  entropy T*S    EENTRO =        -0.01994809
  eigenvalues    EBANDS =    -21667.83320212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922952 eV

  energy without entropy =    -1001.17928143  energy(sigma->0) =    -1001.18925548


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




--------------------------------------- Iteration      3(  85)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4540
    SETDIJ:  cpu time      1.8667: real time      1.8714
    TRIAL :  cpu time      1.8937: real time      1.8988
    CORREC:  cpu time      3.2406: real time      3.2490
    CHARGE:  cpu time      0.1506: real time      0.1511
    --------------------------------------------
      LOOP:  cpu time      7.6058: real time      7.6256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2342858E-07  (-0.3367474E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9950428 magnetization      -0.5517074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.04988514
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84866716
  PAW double counting   =     84641.30099946   -92077.51786034
  entropy T*S    EENTRO =        -0.01994813
  eigenvalues    EBANDS =    -21667.83502998
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922950 eV

  energy without entropy =    -1001.17928137  energy(sigma->0) =    -1001.18925544


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




--------------------------------------- Iteration      3(  86)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4605
    SETDIJ:  cpu time      1.8700: real time      1.8747
    TRIAL :  cpu time      1.7687: real time      1.7735
    CORREC:  cpu time      3.2311: real time      3.2395
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.4799: real time      7.4995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2155139E-07  (-0.3288475E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9949359 magnetization      -0.5517081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05127536
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84878479
  PAW double counting   =     84641.30260469   -92077.51680496
  entropy T*S    EENTRO =        -0.01994816
  eigenvalues    EBANDS =    -21667.83641793
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922948 eV

  energy without entropy =    -1001.17928132  energy(sigma->0) =    -1001.18925540


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




--------------------------------------- Iteration      3(  87)  ---------------------------------------


    POTLOK:  cpu time      0.4828: real time      0.4841
    SETDIJ:  cpu time      1.8658: real time      1.8704
    TRIAL :  cpu time      1.7785: real time      1.7832
    CORREC:  cpu time      3.2897: real time      3.2982
    CHARGE:  cpu time      0.1394: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.5571: real time      7.5771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1610897E-07  (-0.3189298E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9948333 magnetization      -0.5517090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05234152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84888847
  PAW double counting   =     84641.30382298   -92077.51528791
  entropy T*S    EENTRO =        -0.01994820
  eigenvalues    EBANDS =    -21667.83819076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922946 eV

  energy without entropy =    -1001.17928127  energy(sigma->0) =    -1001.18925537


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




--------------------------------------- Iteration      3(  88)  ---------------------------------------


    POTLOK:  cpu time      0.4474: real time      0.4484
    SETDIJ:  cpu time      1.8800: real time      1.8847
    TRIAL :  cpu time      1.7808: real time      1.7856
    CORREC:  cpu time      3.1785: real time      3.1867
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4280: real time      7.4474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1193257E-07  (-0.3116438E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9947314 magnetization      -0.5517098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05367231
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84900141
  PAW double counting   =     84641.30510722   -92077.51404572
  entropy T*S    EENTRO =        -0.01994823
  eigenvalues    EBANDS =    -21667.83949928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922945 eV

  energy without entropy =    -1001.17928123  energy(sigma->0) =    -1001.18925534


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




--------------------------------------- Iteration      3(  89)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4527
    SETDIJ:  cpu time      1.8848: real time      1.8894
    TRIAL :  cpu time      1.8670: real time      1.8720
    CORREC:  cpu time      3.2824: real time      3.2910
    CHARGE:  cpu time      0.1470: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.6338: real time      7.6537

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6097252E-08  (-0.3033879E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9946334 magnetization      -0.5517106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05469371
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84910123
  PAW double counting   =     84641.30600532   -92077.51233902
  entropy T*S    EENTRO =        -0.01994826
  eigenvalues    EBANDS =    -21667.84118248
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922945 eV

  energy without entropy =    -1001.17928118  energy(sigma->0) =    -1001.18925531


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




--------------------------------------- Iteration      3(  90)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4532
    SETDIJ:  cpu time      1.8672: real time      1.8719
    TRIAL :  cpu time      1.7446: real time      1.7493
    CORREC:  cpu time      3.2339: real time      3.2418
    CHARGE:  cpu time      0.1460: real time      0.1463
    --------------------------------------------
      LOOP:  cpu time      7.4451: real time      7.4638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1338776E-08  (-0.2980474E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9945359 magnetization      -0.5517115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05595178
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84920920
  PAW double counting   =     84641.30698182   -92077.51090041
  entropy T*S    EENTRO =        -0.01994829
  eigenvalues    EBANDS =    -21667.84244745
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922944 eV

  energy without entropy =    -1001.17928115  energy(sigma->0) =    -1001.18925530


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




--------------------------------------- Iteration      3(  91)  ---------------------------------------


    POTLOK:  cpu time      0.5358: real time      0.5371
    SETDIJ:  cpu time      1.8686: real time      1.8730
    TRIAL :  cpu time      1.7141: real time      1.7184
    CORREC:  cpu time      3.2682: real time      3.2761
    CHARGE:  cpu time      0.1460: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time      7.5336: real time      7.5523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5238689E-08  (-0.2899881E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9944419 magnetization      -0.5517122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05692826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84930491
  PAW double counting   =     84641.30763541   -92077.50907424
  entropy T*S    EENTRO =        -0.01994833
  eigenvalues    EBANDS =    -21667.84404642
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922945 eV

  energy without entropy =    -1001.17928112  energy(sigma->0) =    -1001.18925529


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




--------------------------------------- Iteration      3(  92)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      2.1052: real time      2.1102
    TRIAL :  cpu time      1.7647: real time      1.7692
    CORREC:  cpu time      3.1699: real time      3.1777
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.6344: real time      7.6532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8483767E-08  (-0.2834097E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9943490 magnetization      -0.5517131

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05808217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84940621
  PAW double counting   =     84641.30834547   -92077.50746792
  entropy T*S    EENTRO =        -0.01994836
  eigenvalues    EBANDS =    -21667.84531015
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922946 eV

  energy without entropy =    -1001.17928110  energy(sigma->0) =    -1001.18925528


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




--------------------------------------- Iteration      3(  93)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.8669: real time      1.8713
    TRIAL :  cpu time      1.8943: real time      1.8990
    CORREC:  cpu time      3.3370: real time      3.3452
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.6938: real time      7.7128

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314038E-07  (-0.2754408E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9942591 magnetization      -0.5517140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.05904359
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84949917
  PAW double counting   =     84641.30878623   -92077.50556117
  entropy T*S    EENTRO =        -0.01994839
  eigenvalues    EBANDS =    -21667.84678918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922947 eV

  energy without entropy =    -1001.17928108  energy(sigma->0) =    -1001.18925527


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




--------------------------------------- Iteration      3(  94)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4666
    SETDIJ:  cpu time      1.8643: real time      1.8687
    TRIAL :  cpu time      1.8176: real time      1.8221
    CORREC:  cpu time      3.2249: real time      3.2328
    CHARGE:  cpu time      0.1527: real time      0.1530
    --------------------------------------------
      LOOP:  cpu time      7.5260: real time      7.5447

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1656008E-07  (-0.2703592E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9941702 magnetization      -0.5517149

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06012389
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84959613
  PAW double counting   =     84641.30919065   -92077.50373470
  entropy T*S    EENTRO =        -0.01994842
  eigenvalues    EBANDS =    -21667.84803672
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922949 eV

  energy without entropy =    -1001.17928106  energy(sigma->0) =    -1001.18925528


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




--------------------------------------- Iteration      3(  95)  ---------------------------------------


    POTLOK:  cpu time      0.5336: real time      0.5349
    SETDIJ:  cpu time      1.8660: real time      1.8704
    TRIAL :  cpu time      1.8490: real time      1.8537
    CORREC:  cpu time      3.2435: real time      3.2515
    CHARGE:  cpu time      0.1714: real time      0.1718
    --------------------------------------------
      LOOP:  cpu time      7.6644: real time      7.6836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2267188E-07  (-0.2650051E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9940833 magnetization      -0.5517158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06109135
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84968821
  PAW double counting   =     84641.30937488   -92077.50168035
  entropy T*S    EENTRO =        -0.01994846
  eigenvalues    EBANDS =    -21667.84939991
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922951 eV

  energy without entropy =    -1001.17928105  energy(sigma->0) =    -1001.18925528


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




--------------------------------------- Iteration      3(  96)  ---------------------------------------


    POTLOK:  cpu time      0.4719: real time      0.4733
    SETDIJ:  cpu time      1.9184: real time      1.9233
    TRIAL :  cpu time      1.6980: real time      1.7024
    CORREC:  cpu time      3.1888: real time      3.1973
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.4266: real time      7.4464

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2876914E-07  (-0.2616861E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9939971 magnetization      -0.5517168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06212328
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84978236
  PAW double counting   =     84641.30951675   -92077.49966163
  entropy T*S    EENTRO =        -0.01994849
  eigenvalues    EBANDS =    -21667.85062271
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922954 eV

  energy without entropy =    -1001.17928105  energy(sigma->0) =    -1001.18925529


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




--------------------------------------- Iteration      3(  97)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4564
    SETDIJ:  cpu time      1.8685: real time      1.8732
    TRIAL :  cpu time      1.8060: real time      1.8109
    CORREC:  cpu time      3.2609: real time      3.2693
    CHARGE:  cpu time      0.1475: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time      7.5392: real time      7.5590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3684545E-07  (-0.2569593E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9939126 magnetization      -0.5517177

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06307659
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84987319
  PAW double counting   =     84641.30949461   -92077.49747285
  entropy T*S    EENTRO =        -0.01994853
  eigenvalues    EBANDS =    -21667.85192687
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922958 eV

  energy without entropy =    -1001.17928105  energy(sigma->0) =    -1001.18925531


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




--------------------------------------- Iteration      3(  98)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4659
    SETDIJ:  cpu time      1.8832: real time      1.8880
    TRIAL :  cpu time      1.8001: real time      1.8048
    CORREC:  cpu time      3.2396: real time      3.2479
    CHARGE:  cpu time      0.1488: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.5374: real time      7.5570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4369940E-07  (-0.2533992E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9938287 magnetization      -0.5517187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06409994
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84996663
  PAW double counting   =     84641.30941868   -92077.49529407
  entropy T*S    EENTRO =        -0.01994856
  eigenvalues    EBANDS =    -21667.85309983
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922962 eV

  energy without entropy =    -1001.17928106  energy(sigma->0) =    -1001.18925534


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




--------------------------------------- Iteration      3(  99)  ---------------------------------------


    POTLOK:  cpu time      0.5181: real time      0.5193
    SETDIJ:  cpu time      1.8751: real time      1.8798
    TRIAL :  cpu time      1.8441: real time      1.8490
    CORREC:  cpu time      3.2019: real time      3.2102
    CHARGE:  cpu time      0.1394: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.5797: real time      7.5994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5171751E-07  (-0.2484236E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9937466 magnetization      -0.5517195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06505508
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85005751
  PAW double counting   =     84641.30913586   -92077.49289314
  entropy T*S    EENTRO =        -0.01994860
  eigenvalues    EBANDS =    -21667.85435369
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922967 eV

  energy without entropy =    -1001.17928107  energy(sigma->0) =    -1001.18925537


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




--------------------------------------- Iteration      3( 100)  ---------------------------------------


    POTLOK:  cpu time      0.4730: real time      0.4741
    SETDIJ:  cpu time      1.9440: real time      1.9489
    TRIAL :  cpu time      1.6941: real time      1.6986
    CORREC:  cpu time      3.2041: real time      3.2124
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4561: real time      7.4754

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5768379E-07  (-0.2439559E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9936652 magnetization      -0.5517203

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06610483
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85015212
  PAW double counting   =     84641.30879805   -92077.49050781
  entropy T*S    EENTRO =        -0.01994863
  eigenvalues    EBANDS =    -21667.85544609
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922973 eV

  energy without entropy =    -1001.17928110  energy(sigma->0) =    -1001.18925541


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




--------------------------------------- Iteration      3( 101)  ---------------------------------------


    POTLOK:  cpu time      0.4508: real time      0.4519
    SETDIJ:  cpu time      1.8499: real time      1.8546
    TRIAL :  cpu time      1.8418: real time      1.8467
    CORREC:  cpu time      3.2230: real time      3.2313
    CHARGE:  cpu time      0.1426: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.5090: real time      7.5288

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6290793E-07  (-0.2387132E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9935859 magnetization      -0.5517209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06705493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85024262
  PAW double counting   =     84641.30826908   -92077.48791043
  entropy T*S    EENTRO =        -0.01994867
  eigenvalues    EBANDS =    -21667.85665492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922979 eV

  energy without entropy =    -1001.17928112  energy(sigma->0) =    -1001.18925546


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




--------------------------------------- Iteration      3( 102)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8491: real time      1.8538
    TRIAL :  cpu time      1.7174: real time      1.7221
    CORREC:  cpu time      3.1711: real time      3.1793
    CHARGE:  cpu time      0.1458: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time      7.3380: real time      7.3572

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6683695E-07  (-0.2356017E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9935070 magnetization      -0.5517216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06813398
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85033811
  PAW double counting   =     84641.30772551   -92077.48539023
  entropy T*S    EENTRO =        -0.01994870
  eigenvalues    EBANDS =    -21667.85764803
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922986 eV

  energy without entropy =    -1001.17928116  energy(sigma->0) =    -1001.18925551


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




--------------------------------------- Iteration      3( 103)  ---------------------------------------


    POTLOK:  cpu time      0.5224: real time      0.5237
    SETDIJ:  cpu time      1.8709: real time      1.8756
    TRIAL :  cpu time      1.7484: real time      1.7531
    CORREC:  cpu time      3.2122: real time      3.2205
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4943: real time      7.5137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7175549E-07  (-0.2308165E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9934303 magnetization      -0.5517219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.06905873
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85042718
  PAW double counting   =     84641.30697060   -92077.48261614
  entropy T*S    EENTRO =        -0.01994874
  eigenvalues    EBANDS =    -21667.85883155
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922993 eV

  energy without entropy =    -1001.17928119  energy(sigma->0) =    -1001.18925556


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




--------------------------------------- Iteration      3( 104)  ---------------------------------------


    POTLOK:  cpu time      0.4634: real time      0.4647
    SETDIJ:  cpu time      1.8475: real time      1.8521
    TRIAL :  cpu time      1.6968: real time      1.7012
    CORREC:  cpu time      3.1662: real time      3.1745
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.3243: real time      7.3438

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7459312E-07  (-0.2276091E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9933539 magnetization      -0.5517223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07014163
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85052212
  PAW double counting   =     84641.30627548   -92077.48001461
  entropy T*S    EENTRO =        -0.01994877
  eigenvalues    EBANDS =    -21667.85975006
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923001 eV

  energy without entropy =    -1001.17928123  energy(sigma->0) =    -1001.18925562


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




--------------------------------------- Iteration      3( 105)  ---------------------------------------


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      1.8487: real time      1.8534
    TRIAL :  cpu time      1.8245: real time      1.8294
    CORREC:  cpu time      3.1994: real time      3.2077
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4700: real time      7.4897

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7834751E-07  (-0.2233910E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9932796 magnetization      -0.5517223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07104074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85060957
  PAW double counting   =     84641.30535264   -92077.47712851
  entropy T*S    EENTRO =        -0.01994881
  eigenvalues    EBANDS =    -21667.86090170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923008 eV

  energy without entropy =    -1001.17928127  energy(sigma->0) =    -1001.18925568


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




--------------------------------------- Iteration      3( 106)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4644
    SETDIJ:  cpu time      1.8341: real time      1.8388
    TRIAL :  cpu time      1.7079: real time      1.7124
    CORREC:  cpu time      3.1831: real time      3.1913
    CHARGE:  cpu time      0.1494: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.3389: real time      7.3580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8130155E-07  (-0.2214220E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9932052 magnetization      -0.5517223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07211365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85070350
  PAW double counting   =     84641.30449493   -92077.47442571
  entropy T*S    EENTRO =        -0.01994885
  eigenvalues    EBANDS =    -21667.86176785
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923016 eV

  energy without entropy =    -1001.17928132  energy(sigma->0) =    -1001.18925574


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




--------------------------------------- Iteration      3( 107)  ---------------------------------------


    POTLOK:  cpu time      0.4936: real time      0.4948
    SETDIJ:  cpu time      1.8560: real time      1.8606
    TRIAL :  cpu time      1.7142: real time      1.7188
    CORREC:  cpu time      3.2299: real time      3.2382
    CHARGE:  cpu time      0.1498: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.4443: real time      7.4638

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8588540E-07  (-0.2195665E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9931322 magnetization      -0.5517222

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07299560
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85078980
  PAW double counting   =     84641.30340307   -92077.47142269
  entropy T*S    EENTRO =        -0.01994888
  eigenvalues    EBANDS =    -21667.86288342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923025 eV

  energy without entropy =    -1001.17928137  energy(sigma->0) =    -1001.18925581


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




--------------------------------------- Iteration      3( 108)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.8540: real time      1.8586
    TRIAL :  cpu time      1.7753: real time      1.7801
    CORREC:  cpu time      3.1633: real time      3.1715
    CHARGE:  cpu time      0.1534: real time      0.1537
    --------------------------------------------
      LOOP:  cpu time      7.3961: real time      7.4155

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9188079E-07  (-0.2192232E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9930587 magnetization      -0.5517220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07404757
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85088284
  PAW double counting   =     84641.30237086   -92077.46857721
  entropy T*S    EENTRO =        -0.01994892
  eigenvalues    EBANDS =    -21667.86373781
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923034 eV

  energy without entropy =    -1001.17928142  energy(sigma->0) =    -1001.18925588


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




--------------------------------------- Iteration      3( 109)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4506
    SETDIJ:  cpu time      1.8755: real time      1.8803
    TRIAL :  cpu time      1.8689: real time      1.8740
    CORREC:  cpu time      3.2283: real time      3.2366
    CHARGE:  cpu time      0.1431: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.5660: real time      7.5862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9949144E-07  (-0.2171747E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9929865 magnetization      -0.5517217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07493778
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85096995
  PAW double counting   =     84641.30110604   -92077.46542412
  entropy T*S    EENTRO =        -0.01994896
  eigenvalues    EBANDS =    -21667.86482305
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923044 eV

  energy without entropy =    -1001.17928148  energy(sigma->0) =    -1001.18925596


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




--------------------------------------- Iteration      3( 110)  ---------------------------------------


    POTLOK:  cpu time      0.4617: real time      0.4628
    SETDIJ:  cpu time      1.8616: real time      1.8662
    TRIAL :  cpu time      1.7680: real time      1.7725
    CORREC:  cpu time      3.1947: real time      3.2024
    CHARGE:  cpu time      0.1464: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time      7.4338: real time      7.4521

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054432E-06  (-0.2184835E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9929130 magnetization      -0.5517213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07600221
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85106448
  PAW double counting   =     84641.29987230   -92077.46238550
  entropy T*S    EENTRO =        -0.01994900
  eigenvalues    EBANDS =    -21667.86565808
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923055 eV

  energy without entropy =    -1001.17928155  energy(sigma->0) =    -1001.18925605


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




--------------------------------------- Iteration      3( 111)  ---------------------------------------


    POTLOK:  cpu time      0.5352: real time      0.5364
    SETDIJ:  cpu time      1.8751: real time      1.8796
    TRIAL :  cpu time      1.7159: real time      1.7202
    CORREC:  cpu time      3.2504: real time      3.2583
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.5177: real time      7.5363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163426E-06  (-0.2182985E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9928401 magnetization      -0.5517209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07694549
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85115554
  PAW double counting   =     84641.29840491   -92077.45902466
  entropy T*S    EENTRO =        -0.01994904
  eigenvalues    EBANDS =    -21667.86669940
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923066 eV

  energy without entropy =    -1001.17928163  energy(sigma->0) =    -1001.18925615


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




--------------------------------------- Iteration      3( 112)  ---------------------------------------


    POTLOK:  cpu time      0.4492: real time      0.4502
    SETDIJ:  cpu time      1.8968: real time      1.9013
    TRIAL :  cpu time      1.7016: real time      1.7059
    CORREC:  cpu time      3.1731: real time      3.1808
    CHARGE:  cpu time      0.1693: real time      0.1697
    --------------------------------------------
      LOOP:  cpu time      7.3909: real time      7.4093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251319E-06  (-0.2213099E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9927654 magnetization      -0.5517204

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07806370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85125468
  PAW double counting   =     84641.29693900   -92077.45572337
  entropy T*S    EENTRO =        -0.01994908
  eigenvalues    EBANDS =    -21667.86751579
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923079 eV

  energy without entropy =    -1001.17928171  energy(sigma->0) =    -1001.18925625


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




--------------------------------------- Iteration      3( 113)  ---------------------------------------


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      1.8739: real time      1.8784
    TRIAL :  cpu time      1.8746: real time      1.8793
    CORREC:  cpu time      3.3020: real time      3.3101
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.6458: real time      7.6645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392182E-06  (-0.2240590E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9926901 magnetization      -0.5517199

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.07908490
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85135197
  PAW double counting   =     84641.29521029   -92077.45205674
  entropy T*S    EENTRO =        -0.01994912
  eigenvalues    EBANDS =    -21667.86852990
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923093 eV

  energy without entropy =    -1001.17928181  energy(sigma->0) =    -1001.18925637


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




--------------------------------------- Iteration      3( 114)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4528
    SETDIJ:  cpu time      1.8806: real time      1.8851
    TRIAL :  cpu time      1.7280: real time      1.7323
    CORREC:  cpu time      3.2033: real time      3.2111
    CHARGE:  cpu time      0.1648: real time      0.1652
    --------------------------------------------
      LOOP:  cpu time      7.4293: real time      7.4478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1534354E-06  (-0.2291544E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9926120 magnetization      -0.5517193

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.08031072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85145968
  PAW double counting   =     84641.29345199   -92077.44838799
  entropy T*S    EENTRO =        -0.01994916
  eigenvalues    EBANDS =    -21667.86932235
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923108 eV

  energy without entropy =    -1001.17928192  energy(sigma->0) =    -1001.18925650


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




--------------------------------------- Iteration      3( 115)  ---------------------------------------


    POTLOK:  cpu time      0.5312: real time      0.5324
    SETDIJ:  cpu time      1.8545: real time      1.8588
    TRIAL :  cpu time      1.7196: real time      1.7239
    CORREC:  cpu time      3.2674: real time      3.2778
    CHARGE:  cpu time      0.1484: real time      0.1488
    --------------------------------------------
      LOOP:  cpu time      7.5220: real time      7.5431

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1713197E-06  (-0.2351309E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9925323 magnetization      -0.5517186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.08145361
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85156714
  PAW double counting   =     84641.29139260   -92077.44428174
  entropy T*S    EENTRO =        -0.01994921
  eigenvalues    EBANDS =    -21667.87033390
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923125 eV

  energy without entropy =    -1001.17928204  energy(sigma->0) =    -1001.18925665


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




--------------------------------------- Iteration      3( 116)  ---------------------------------------


    POTLOK:  cpu time      0.4522: real time      0.4534
    SETDIJ:  cpu time      2.2461: real time      2.2516
    TRIAL :  cpu time      1.6979: real time      1.7023
    CORREC:  cpu time      3.1644: real time      3.1727
    CHARGE:  cpu time      0.1409: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.7026: real time      7.7228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1920416E-06  (-0.2446780E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9924479 magnetization      -0.5517179

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.08287939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85168949
  PAW double counting   =     84641.28929170   -92077.44014402
  entropy T*S    EENTRO =        -0.01994926
  eigenvalues    EBANDS =    -21667.87106744
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923145 eV

  energy without entropy =    -1001.17928219  energy(sigma->0) =    -1001.18925682


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




--------------------------------------- Iteration      3( 117)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.8648: real time      1.8695
    TRIAL :  cpu time      1.8728: real time      1.8778
    CORREC:  cpu time      3.2520: real time      3.2604
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.5989: real time      7.6185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2177694E-06  (-0.2536870E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9923614 magnetization      -0.5517171

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.08418915
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85181196
  PAW double counting   =     84641.28676885   -92077.43536895
  entropy T*S    EENTRO =        -0.01994932
  eigenvalues    EBANDS =    -21667.87213255
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923166 eV

  energy without entropy =    -1001.17928235  energy(sigma->0) =    -1001.18925700


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




--------------------------------------- Iteration      3( 118)  ---------------------------------------


    POTLOK:  cpu time      0.4671: real time      0.4684
    SETDIJ:  cpu time      1.8743: real time      1.8791
    TRIAL :  cpu time      1.7277: real time      1.7323
    CORREC:  cpu time      3.2247: real time      3.2330
    CHARGE:  cpu time      0.1491: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.4441: real time      7.4635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2427550E-06  (-0.2661710E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9922680 magnetization      -0.5517161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.08591979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85195556
  PAW double counting   =     84641.28426319   -92077.43064824
  entropy T*S    EENTRO =        -0.01994937
  eigenvalues    EBANDS =    -21667.87276074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923191 eV

  energy without entropy =    -1001.17928254  energy(sigma->0) =    -1001.18925722


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




--------------------------------------- Iteration      3( 119)  ---------------------------------------


    POTLOK:  cpu time      0.4905: real time      0.4917
    SETDIJ:  cpu time      1.8756: real time      1.8804
    TRIAL :  cpu time      1.7228: real time      1.7274
    CORREC:  cpu time      3.2494: real time      3.2578
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4788: real time      7.5017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2743182E-06  (-0.2727255E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9921741 magnetization      -0.5517151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.08743235
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85209800
  PAW double counting   =     84641.28107453   -92077.42489685
  entropy T*S    EENTRO =        -0.01994944
  eigenvalues    EBANDS =    -21667.87395356
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923218 eV

  energy without entropy =    -1001.17928274  energy(sigma->0) =    -1001.18925746


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




--------------------------------------- Iteration      3( 120)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4518
    SETDIJ:  cpu time      1.9449: real time      1.9498
    TRIAL :  cpu time      1.7017: real time      1.7089
    CORREC:  cpu time      3.1677: real time      3.1759
    CHARGE:  cpu time      0.1477: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.4135: real time      7.4356

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2937595E-06  (-0.2814001E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9920725 magnetization      -0.5517140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.08963841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85227211
  PAW double counting   =     84641.27811442   -92077.41953669
  entropy T*S    EENTRO =        -0.01994949
  eigenvalues    EBANDS =    -21667.87432189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923247 eV

  energy without entropy =    -1001.17928298  energy(sigma->0) =    -1001.18925773


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




--------------------------------------- Iteration      3( 121)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4564
    SETDIJ:  cpu time      1.8878: real time      1.8925
    TRIAL :  cpu time      1.8814: real time      1.8864
    CORREC:  cpu time      3.2884: real time      3.2970
    CHARGE:  cpu time      0.1487: real time      0.1492
    --------------------------------------------
      LOOP:  cpu time      7.6629: real time      7.6828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3170135E-06  (-0.2772863E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9919762 magnetization      -0.5517133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.09131681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85243437
  PAW double counting   =     84641.27409341   -92077.41261083
  entropy T*S    EENTRO =        -0.01994957
  eigenvalues    EBANDS =    -21667.87571086
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923279 eV

  energy without entropy =    -1001.17928322  energy(sigma->0) =    -1001.18925800


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




--------------------------------------- Iteration      3( 122)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4550
    SETDIJ:  cpu time      1.8619: real time      1.8666
    TRIAL :  cpu time      1.7042: real time      1.7088
    CORREC:  cpu time      3.2079: real time      3.2162
    CHARGE:  cpu time      0.1500: real time      0.1503
    --------------------------------------------
      LOOP:  cpu time      7.3790: real time      7.3981

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3138266E-06  (-0.2782008E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9918724 magnetization      -0.5517123

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.09407421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85263892
  PAW double counting   =     84641.27085905   -92077.40694473
  entropy T*S    EENTRO =        -0.01994962
  eigenvalues    EBANDS =    -21667.87559000
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923310 eV

  energy without entropy =    -1001.17928349  energy(sigma->0) =    -1001.18925830


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




--------------------------------------- Iteration      3( 123)  ---------------------------------------


    POTLOK:  cpu time      0.4925: real time      0.4937
    SETDIJ:  cpu time      1.8848: real time      1.8895
    TRIAL :  cpu time      1.7078: real time      1.7124
    CORREC:  cpu time      3.2949: real time      3.3034
    CHARGE:  cpu time      0.1597: real time      0.1600
    --------------------------------------------
      LOOP:  cpu time      7.5406: real time      7.5604

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3210152E-06  (-0.2646497E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9917795 magnetization      -0.5517119

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.09578257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85281140
  PAW double counting   =     84641.26611299   -92077.39908517
  entropy T*S    EENTRO =        -0.01994971
  eigenvalues    EBANDS =    -21667.87716788
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923343 eV

  energy without entropy =    -1001.17928372  energy(sigma->0) =    -1001.18925857


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




--------------------------------------- Iteration      3( 124)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4522
    SETDIJ:  cpu time      1.8881: real time      1.8929
    TRIAL :  cpu time      1.7062: real time      1.7108
    CORREC:  cpu time      3.1684: real time      3.1766
    CHARGE:  cpu time      0.1475: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time      7.3622: real time      7.3815

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2989109E-06  (-0.2618829E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9916797 magnetization      -0.5517113

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.09890817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85303346
  PAW double counting   =     84641.26274751   -92077.39338854
  entropy T*S    EENTRO =        -0.01994974
  eigenvalues    EBANDS =    -21667.87659570
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923372 eV

  energy without entropy =    -1001.17928398  energy(sigma->0) =    -1001.18925885


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




--------------------------------------- Iteration      3( 125)  ---------------------------------------


    POTLOK:  cpu time      0.4504: real time      0.4514
    SETDIJ:  cpu time      1.8705: real time      1.8752
    TRIAL :  cpu time      1.8403: real time      1.8452
    CORREC:  cpu time      3.2606: real time      3.2690
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.5691: real time      7.5888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2976885E-06  (-0.2484272E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9915909 magnetization      -0.5517112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.10070271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85321177
  PAW double counting   =     84641.25767746   -92077.38525393
  entropy T*S    EENTRO =        -0.01994983
  eigenvalues    EBANDS =    -21667.87804430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923402 eV

  energy without entropy =    -1001.17928419  energy(sigma->0) =    -1001.18925911


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




--------------------------------------- Iteration      3( 126)  ---------------------------------------


    POTLOK:  cpu time      0.4585: real time      0.4597
    SETDIJ:  cpu time      1.8742: real time      1.8789
    TRIAL :  cpu time      1.7567: real time      1.7614
    CORREC:  cpu time      3.2169: real time      3.2251
    CHARGE:  cpu time      0.1497: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.4567: real time      7.4763

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2741581E-06  (-0.2424809E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9914990 magnetization      -0.5517110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.10375431
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85343113
  PAW double counting   =     84641.25393671   -92077.37921360
  entropy T*S    EENTRO =        -0.01994987
  eigenvalues    EBANDS =    -21667.87751183
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923430 eV

  energy without entropy =    -1001.17928442  energy(sigma->0) =    -1001.18925936


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




--------------------------------------- Iteration      3( 127)  ---------------------------------------


    POTLOK:  cpu time      0.4764: real time      0.4775
    SETDIJ:  cpu time      1.8808: real time      1.8855
    TRIAL :  cpu time      1.7137: real time      1.7183
    CORREC:  cpu time      3.2609: real time      3.2694
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.4725: real time      7.4921

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2641900E-06  (-0.2341558E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9914141 magnetization      -0.5517111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.10571867
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85361093
  PAW double counting   =     84641.24901601   -92077.37153272
  entropy T*S    EENTRO =        -0.01994994
  eigenvalues    EBANDS =    -21667.87848768
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923456 eV

  energy without entropy =    -1001.17928462  energy(sigma->0) =    -1001.18925959


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




--------------------------------------- Iteration      3( 128)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4535
    SETDIJ:  cpu time      1.8835: real time      1.8882
    TRIAL :  cpu time      1.6958: real time      1.7002
    CORREC:  cpu time      3.1851: real time      3.1936
    CHARGE:  cpu time      0.1486: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.3666: real time      7.3858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2489251E-06  (-0.2216906E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9913316 magnetization      -0.5517112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.10835379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85381125
  PAW double counting   =     84641.24481047   -92077.36503123
  entropy T*S    EENTRO =        -0.01994999
  eigenvalues    EBANDS =    -21667.87834899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923481 eV

  energy without entropy =    -1001.17928482  energy(sigma->0) =    -1001.18925981


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




--------------------------------------- Iteration      3( 129)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.8651: real time      1.8698
    TRIAL :  cpu time      1.8737: real time      1.8787
    CORREC:  cpu time      3.2809: real time      3.2894
    CHARGE:  cpu time      0.1415: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.6201: real time      7.6400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2258894E-06  (-0.2068985E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9912562 magnetization      -0.5517115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.11036824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85398395
  PAW double counting   =     84641.24020449   -92077.35803087
  entropy T*S    EENTRO =        -0.01995005
  eigenvalues    EBANDS =    -21667.87890180
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923504 eV

  energy without entropy =    -1001.17928498  energy(sigma->0) =    -1001.18926001


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




--------------------------------------- Iteration      3( 130)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4544
    SETDIJ:  cpu time      1.8740: real time      1.8787
    TRIAL :  cpu time      1.7172: real time      1.7217
    CORREC:  cpu time      3.2130: real time      3.2214
    CHARGE:  cpu time      0.1497: real time      0.1501
    --------------------------------------------
      LOOP:  cpu time      7.4083: real time      7.4275

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1993758E-06  (-0.1950581E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9911846 magnetization      -0.5517118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.11254128
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85415659
  PAW double counting   =     84641.23601451   -92077.35174579
  entropy T*S    EENTRO =        -0.01995010
  eigenvalues    EBANDS =    -21667.87899665
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923523 eV

  energy without entropy =    -1001.17928513  energy(sigma->0) =    -1001.18926018


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




--------------------------------------- Iteration      3( 131)  ---------------------------------------


    POTLOK:  cpu time      0.5023: real time      0.5035
    SETDIJ:  cpu time      1.8691: real time      1.8738
    TRIAL :  cpu time      1.7137: real time      1.7183
    CORREC:  cpu time      3.2564: real time      3.2648
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.4922: real time      7.5118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1792214E-06  (-0.1786274E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9911194 magnetization      -0.5517121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.11446300
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85431517
  PAW double counting   =     84641.23185409   -92077.34554443
  entropy T*S    EENTRO =        -0.01995015
  eigenvalues    EBANDS =    -21667.87927457
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923541 eV

  energy without entropy =    -1001.17928526  energy(sigma->0) =    -1001.18926034


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




--------------------------------------- Iteration      3( 132)  ---------------------------------------


    POTLOK:  cpu time      0.4514: real time      0.4526
    SETDIJ:  cpu time      2.1247: real time      2.1300
    TRIAL :  cpu time      1.7628: real time      1.7677
    CORREC:  cpu time      3.1451: real time      3.1533
    CHARGE:  cpu time      0.1389: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.6237: real time      7.6441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1499429E-06  (-0.1674829E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9910582 magnetization      -0.5517124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.11629481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85446373
  PAW double counting   =     84641.22804633   -92077.33990222
  entropy T*S    EENTRO =        -0.01995020
  eigenvalues    EBANDS =    -21667.87942587
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923556 eV

  energy without entropy =    -1001.17928537  energy(sigma->0) =    -1001.18926047


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




--------------------------------------- Iteration      3( 133)  ---------------------------------------


    POTLOK:  cpu time      0.4514: real time      0.4524
    SETDIJ:  cpu time      1.8466: real time      1.8512
    TRIAL :  cpu time      1.8425: real time      1.8475
    CORREC:  cpu time      3.2259: real time      3.2343
    CHARGE:  cpu time      0.1551: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.5225: real time      7.5425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1314183E-06  (-0.1578654E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9910008 magnetization      -0.5517127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.11798079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85460155
  PAW double counting   =     84641.22445415   -92077.33457797
  entropy T*S    EENTRO =        -0.01995024
  eigenvalues    EBANDS =    -21667.87960986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923570 eV

  energy without entropy =    -1001.17928546  energy(sigma->0) =    -1001.18926058


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




--------------------------------------- Iteration      3( 134)  ---------------------------------------


    POTLOK:  cpu time      0.4715: real time      0.4727
    SETDIJ:  cpu time      1.8327: real time      1.8373
    TRIAL :  cpu time      1.7673: real time      1.7720
    CORREC:  cpu time      3.1756: real time      3.1837
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.3938: real time      7.4129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1156004E-06  (-0.1512219E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9909457 magnetization      -0.5517130

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.11959013
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85473281
  PAW double counting   =     84641.22099153   -92077.32949835
  entropy T*S    EENTRO =        -0.01995028
  eigenvalues    EBANDS =    -21667.87974886
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923581 eV

  energy without entropy =    -1001.17928553  energy(sigma->0) =    -1001.18926067


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




--------------------------------------- Iteration      3( 135)  ---------------------------------------


    POTLOK:  cpu time      0.4841: real time      0.4853
    SETDIJ:  cpu time      1.8482: real time      1.8526
    TRIAL :  cpu time      1.7197: real time      1.7241
    CORREC:  cpu time      3.1961: real time      3.2039
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3889: real time      7.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1060398E-06  (-0.1453321E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9908928 magnetization      -0.5517132

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.12112068
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85485814
  PAW double counting   =     84641.21759417   -92077.32454571
  entropy T*S    EENTRO =        -0.01995032
  eigenvalues    EBANDS =    -21667.87989899
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923592 eV

  energy without entropy =    -1001.17928559  energy(sigma->0) =    -1001.18926076


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




--------------------------------------- Iteration      3( 136)  ---------------------------------------


    POTLOK:  cpu time      0.4503: real time      0.4514
    SETDIJ:  cpu time      1.8476: real time      1.8520
    TRIAL :  cpu time      1.7015: real time      1.7058
    CORREC:  cpu time      3.1422: real time      3.1499
    CHARGE:  cpu time      0.1671: real time      0.1675
    --------------------------------------------
      LOOP:  cpu time      7.3098: real time      7.3280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9853102E-07  (-0.1362600E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9908430 magnetization      -0.5517133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.12261598
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85498039
  PAW double counting   =     84641.21423488   -92077.31969568
  entropy T*S    EENTRO =        -0.01995036
  eigenvalues    EBANDS =    -21667.88001674
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923602 eV

  energy without entropy =    -1001.17928565  energy(sigma->0) =    -1001.18926083


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




--------------------------------------- Iteration      3( 137)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8524: real time      1.8568
    TRIAL :  cpu time      1.9049: real time      1.9096
    CORREC:  cpu time      3.2368: real time      3.2447
    CHARGE:  cpu time      0.1656: real time      0.1659
    --------------------------------------------
      LOOP:  cpu time      7.6154: real time      7.6340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8569623E-07  (-0.1265870E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9907968 magnetization      -0.5517134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.12403271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85509609
  PAW double counting   =     84641.21108125   -92077.31513348
  entropy T*S    EENTRO =        -0.01995040
  eigenvalues    EBANDS =    -21667.88012432
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923610 eV

  energy without entropy =    -1001.17928570  energy(sigma->0) =    -1001.18926090


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




--------------------------------------- Iteration      3( 138)  ---------------------------------------


    POTLOK:  cpu time      0.4723: real time      0.4734
    SETDIJ:  cpu time      1.8508: real time      1.8552
    TRIAL :  cpu time      1.7192: real time      1.7236
    CORREC:  cpu time      3.2536: real time      3.2616
    CHARGE:  cpu time      0.1487: real time      0.1490
    --------------------------------------------
      LOOP:  cpu time      7.4453: real time      7.4640

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7171184E-07  (-0.1175349E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9907537 magnetization      -0.5517135

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.12537544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85520548
  PAW double counting   =     84641.20811432   -92077.31085357
  entropy T*S    EENTRO =        -0.01995043
  eigenvalues    EBANDS =    -21667.88020400
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923617 eV

  energy without entropy =    -1001.17928574  energy(sigma->0) =    -1001.18926096


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




--------------------------------------- Iteration      3( 139)  ---------------------------------------


    POTLOK:  cpu time      0.5291: real time      0.5303
    SETDIJ:  cpu time      1.8513: real time      1.8556
    TRIAL :  cpu time      1.7030: real time      1.7073
    CORREC:  cpu time      3.2672: real time      3.2752
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.5019: real time      7.5205

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5858601E-07  (-0.1088874E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9907138 magnetization      -0.5517136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.12663374
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85530798
  PAW double counting   =     84641.20534822   -92077.30686226
  entropy T*S    EENTRO =        -0.01995046
  eigenvalues    EBANDS =    -21667.88027342
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923623 eV

  energy without entropy =    -1001.17928577  energy(sigma->0) =    -1001.18926100


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




--------------------------------------- Iteration      3( 140)  ---------------------------------------


    POTLOK:  cpu time      0.4515: real time      0.4525
    SETDIJ:  cpu time      2.1522: real time      2.1572
    TRIAL :  cpu time      1.7077: real time      1.7120
    CORREC:  cpu time      3.1692: real time      3.1769
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.6210: real time      7.6398

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4640606E-07  (-0.1010570E-06)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9906768 magnetization      -0.5517136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.12781183
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85540387
  PAW double counting   =     84641.20277758   -92077.30315435
  entropy T*S    EENTRO =        -0.01995050
  eigenvalues    EBANDS =    -21667.88032852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923628 eV

  energy without entropy =    -1001.17928578  energy(sigma->0) =    -1001.18926103


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




--------------------------------------- Iteration      3( 141)  ---------------------------------------


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.8579: real time      1.8622
    TRIAL :  cpu time      1.9403: real time      1.9452
    CORREC:  cpu time      3.2444: real time      3.2523
    EDDIAG:  cpu time      0.4877: real time      0.4888
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      8.1431: real time      8.1630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3563764E-07  (-0.9423873E-07)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9906423 magnetization      -0.5517137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.29351133
  Ewald energy   TEWEN  =     -5331.49652550
  -Hartree energ DENC   =    -64364.12891262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.85549351
  PAW double counting   =     84641.20038659   -92077.29970512
  entropy T*S    EENTRO =        -0.01995052
  eigenvalues    EBANDS =    -21667.88037561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19923631 eV

  energy without entropy =    -1001.17928579  energy(sigma->0) =    -1001.18926105


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


  average scaling for gradient   1.4434


 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 -90.3436       2 -54.7659       3 -51.7060       4 -55.0128       5 -53.7529
       6 -50.8187       7 -50.5816       8 -52.1573       9 -50.5739      10-103.8799
      11-105.2877      12-104.1811      13-104.5319      14-105.2654      15-103.9406
      16-105.5265      17-106.0850      18-105.9258      19-105.6105      20-105.1761
      21-105.2702      22-104.3901      23-105.3404      24 -85.2915      25 -86.0819
      26 -85.9582      27 -85.2740      28 -84.3474      29 -85.6378      30 -85.2760
      31 -83.9426      32 -86.7158      33 -85.6072      34 -84.2812      35 -85.2429
      36 -85.4875      37 -86.2531      38-125.9892      39-123.0336      40-125.5589
      41-126.5072      42-127.3751      43-126.1243      44-125.4452      45-124.9638
      46-122.8338      47-123.3996      48-126.5185      49-124.9078      50-125.5569
      51-125.6621      52-125.3191      53-124.7998      54-124.2739      55-122.9278
      56-123.2064      57-122.6558      58-125.3004      59-126.5144      60-127.0202
      61-125.9073      62-125.4716      63-125.1755      64-124.3887      65-125.2907
      66-124.9330      67-124.4872      68-125.4161      69-122.6382      70-125.6723
      71-126.8757      72-122.7664      73-126.2562      74-123.5189      75-123.1876
      76-124.9955      77-127.3673      78-126.8228      79-127.0358      80-123.0313
      81-126.8889      82-124.2634      83-122.4728      84-125.6626      85-123.8364
      86-125.4608      87-125.7537      88-124.7036      89-125.5121      90-124.1663
      91-125.5930      92-123.6451      93-123.2498      94-126.6838      95-126.9822
      96-126.4652      97-125.3143      98-124.1178      99-124.9305     100-125.7461
     101-125.0565     102-126.4721     103-124.8158     104-127.0724     105-122.7741
     106-123.9366     107-125.6146     108-124.5257     109-123.1976
 
 
 
 E-fermi :  -1.1104     XC(G=0):  -6.7660     alpha+bet : -6.2314

 Fermi energy:        -1.1103831871

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9658      1.00000
      2    -140.7202      1.00000
      3    -139.7088      1.00000
      4    -138.0943      1.00000
      5    -137.6252      1.00000
      6    -136.7525      1.00000
      7    -136.5091      1.00000
      8    -136.5047      1.00000
      9    -117.2385      1.00000
     10    -106.9069      1.00000
     11    -106.7517      1.00000
     12    -106.4340      1.00000
     13    -106.3499      1.00000
     14    -106.1644      1.00000
     15    -106.1107      1.00000
     16    -106.0894      1.00000
     17    -106.0891      1.00000
     18    -106.0025      1.00000
     19    -105.3558      1.00000
     20    -105.2115      1.00000
     21    -105.0077      1.00000
     22    -104.7626      1.00000
     23    -104.7041      1.00000
     24     -95.2001      1.00000
     25     -95.1883      1.00000
     26     -95.1660      1.00000
     27     -94.9619      1.00000
     28     -94.9347      1.00000
     29     -94.9212      1.00000
     30     -93.9768      1.00000
     31     -93.9396      1.00000
     32     -93.8316      1.00000
     33     -92.3813      1.00000
     34     -92.2744      1.00000
     35     -92.2688      1.00000
     36     -91.9232      1.00000
     37     -91.8082      1.00000
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     49     -73.1499      1.00000
     50     -73.0910      1.00000
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     52     -66.6226      1.00000
     53     -66.6010      1.00000
     54     -66.5140      1.00000
     55     -66.4836      1.00000
     56     -66.4406      1.00000
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     60     -66.1148      1.00000
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    386      -1.0829      0.20261
    387       2.7653      0.00000
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    478       8.4391      0.00000
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    511       9.5045      0.00000
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    519       9.8012      0.00000
    520       9.8365      0.00000
 Fermi energy:        -1.1103831871

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9658      1.00000
      2    -140.7202      1.00000
      3    -139.7089      1.00000
      4    -138.0943      1.00000
      5    -137.6252      1.00000
      6    -136.7525      1.00000
      7    -136.5090      1.00000
      8    -136.5036      1.00000
      9    -118.2331      1.00000
     10    -106.9069      1.00000
     11    -106.7517      1.00000
     12    -106.4340      1.00000
     13    -106.3498      1.00000
     14    -106.1644      1.00000
     15    -106.1107      1.00000
     16    -106.0894      1.00000
     17    -106.0891      1.00000
     18    -106.0024      1.00000
     19    -105.3558      1.00000
     20    -105.2115      1.00000
     21    -105.0075      1.00000
     22    -104.7626      1.00000
     23    -104.7039      1.00000
     24     -95.2001      1.00000
     25     -95.1883      1.00000
     26     -95.1660      1.00000
     27     -94.9619      1.00000
     28     -94.9347      1.00000
     29     -94.9212      1.00000
     30     -93.9769      1.00000
     31     -93.9396      1.00000
     32     -93.8315      1.00000
     33     -92.3813      1.00000
     34     -92.2744      1.00000
     35     -92.2687      1.00000
     36     -91.9232      1.00000
     37     -91.8082      1.00000
     38     -91.7889      1.00000
     39     -90.9780      1.00000
     40     -90.9657      1.00000
     41     -90.9516      1.00000
     42     -90.7552      1.00000
     43     -90.7285      1.00000
     44     -90.7221      1.00000
     45     -90.7203      1.00000
     46     -90.7017      1.00000
     47     -90.6929      1.00000
     48     -74.6501      1.00000
     49     -74.2107      1.00000
     50     -73.4158      1.00000
     51     -66.6819      1.00000
     52     -66.6226      1.00000
     53     -66.6011      1.00000
     54     -66.5140      1.00000
     55     -66.4836      1.00000
     56     -66.4405      1.00000
     57     -66.1991      1.00000
     58     -66.1718      1.00000
     59     -66.1396      1.00000
     60     -66.1148      1.00000
     61     -66.0653      1.00000
     62     -66.0302      1.00000
     63     -65.9210      1.00000
     64     -65.9024      1.00000
     65     -65.8792      1.00000
     66     -65.8550      1.00000
     67     -65.8513      1.00000
     68     -65.8457      1.00000
     69     -65.8414      1.00000
     70     -65.8389      1.00000
     71     -65.8302      1.00000
     72     -65.7903      1.00000
     73     -65.7811      1.00000
     74     -65.7679      1.00000
     75     -65.7601      1.00000
     76     -65.7386      1.00000
     77     -65.6822      1.00000
     78     -65.1053      1.00000
     79     -65.0863      1.00000
     80     -65.0582      1.00000
     81     -64.9891      1.00000
     82     -64.9518      1.00000
     83     -64.8788      1.00000
     84     -64.7837      1.00000
     85     -64.7330      1.00000
     86     -64.6877      1.00000
     87     -64.5350      1.00000
     88     -64.4936      1.00000
     89     -64.4569      1.00000
     90     -64.4462      1.00000
     91     -64.4437      1.00000
     92     -64.3917      1.00000
     93     -26.1311      1.00000
     94     -25.8689      1.00000
     95     -25.4130      1.00000
     96     -25.3357      1.00000
     97     -25.1221      1.00000
     98     -24.9788      1.00000
     99     -24.9415      1.00000
    100     -24.7906      1.00000
    101     -24.6699      1.00000
    102     -24.5265      1.00000
    103     -24.1769      1.00000
    104     -24.1136      1.00000
    105     -23.8605      1.00000
    106     -23.7516      1.00000
    107     -23.7104      1.00000
    108     -23.4085      1.00000
    109     -23.3784      1.00000
    110     -23.2472      1.00000
    111     -23.1592      1.00000
    112     -23.1222      1.00000
    113     -23.0681      1.00000
    114     -23.0454      1.00000
    115     -23.0071      1.00000
    116     -22.9846      1.00000
    117     -22.8793      1.00000
    118     -22.8613      1.00000
    119     -22.7171      1.00000
    120     -22.6956      1.00000
    121     -22.6739      1.00000
    122     -22.5875      1.00000
    123     -22.4293      1.00000
    124     -22.4138      1.00000
    125     -22.3431      1.00000
    126     -22.2962      1.00000
    127     -22.2091      1.00000
    128     -22.1804      1.00000
    129     -22.0915      1.00000
    130     -22.0693      1.00000
    131     -22.0446      1.00000
    132     -21.9820      1.00000
    133     -21.9379      1.00000
    134     -21.8638      1.00000
    135     -21.7603      1.00000
    136     -21.7154      1.00000
    137     -21.6738      1.00000
    138     -21.4419      1.00000
    139     -21.3756      1.00000
    140     -21.3289      1.00000
    141     -21.2486      1.00000
    142     -21.2021      1.00000
    143     -21.0560      1.00000
    144     -20.9377      1.00000
    145     -20.8591      1.00000
    146     -20.8084      1.00000
    147     -20.7088      1.00000
    148     -20.6038      1.00000
    149     -20.4372      1.00000
    150     -20.3118      1.00000
    151     -20.2189      1.00000
    152     -20.0744      1.00000
    153     -19.8113      1.00000
    154     -19.7490      1.00000
    155     -19.4987      1.00000
    156     -19.3680      1.00000
    157     -19.2339      1.00000
    158     -19.2168      1.00000
    159     -19.1462      1.00000
    160     -18.9769      1.00000
    161     -18.9544      1.00000
    162     -18.8820      1.00000
    163     -18.7996      1.00000
    164     -18.7329      1.00000
    165     -14.4845      1.00000
    166     -14.3078      1.00000
    167     -13.7597      1.00000
    168     -13.2473      1.00000
    169     -12.9362      1.00000
    170     -12.7250      1.00000
    171     -12.6517      1.00000
    172     -12.5544      1.00000
    173     -12.2159      1.00000
    174     -12.0795      1.00000
    175     -11.6163      1.00000
    176     -11.4426      1.00000
    177     -11.3633      1.00000
    178     -11.0672      1.00000
    179     -10.9628      1.00000
    180     -10.8264      1.00000
    181     -10.7427      1.00000
    182     -10.5520      1.00000
    183     -10.4881      1.00000
    184     -10.4254      1.00000
    185     -10.3489      1.00000
    186     -10.3093      1.00000
    187     -10.2460      1.00000
    188     -10.1381      1.00000
    189     -10.0514      1.00000
    190      -9.8913      1.00000
    191      -9.8427      1.00000
    192      -9.7106      1.00000
    193      -9.6323      1.00000
    194      -9.6055      1.00000
    195      -9.4562      1.00000
    196      -9.4094      1.00000
    197      -9.2848      1.00000
    198      -9.2462      1.00000
    199      -9.1428      1.00000
    200      -9.0728      1.00000
    201      -8.9869      1.00000
    202      -8.9557      1.00000
    203      -8.8971      1.00000
    204      -8.8014      1.00000
    205      -8.7666      1.00000
    206      -8.6875      1.00000
    207      -8.6526      1.00000
    208      -8.6274      1.00000
    209      -8.5316      1.00000
    210      -8.4993      1.00000
    211      -8.4783      1.00000
    212      -8.4360      1.00000
    213      -8.3121      1.00000
    214      -8.2383      1.00000
    215      -8.1378      1.00000
    216      -7.9592      1.00000
    217      -7.9415      1.00000
    218      -7.8894      1.00000
    219      -7.8819      1.00000
    220      -7.8439      1.00000
    221      -7.7275      1.00000
    222      -7.6922      1.00000
    223      -7.6746      1.00000
    224      -7.5932      1.00000
    225      -7.5611      1.00000
    226      -7.5280      1.00000
    227      -7.5123      1.00000
    228      -7.4600      1.00000
    229      -7.4239      1.00000
    230      -7.3775      1.00000
    231      -7.3077      1.00000
    232      -7.2769      1.00000
    233      -7.2298      1.00000
    234      -7.1862      1.00000
    235      -7.0685      1.00000
    236      -6.9588      1.00000
    237      -6.9359      1.00000
    238      -6.8543      1.00000
    239      -6.8487      1.00000
    240      -6.7711      1.00000
    241      -6.7090      1.00000
    242      -6.6260      1.00000
    243      -6.5408      1.00000
    244      -6.5093      1.00000
    245      -6.4507      1.00000
    246      -6.4262      1.00000
    247      -6.3734      1.00000
    248      -6.3424      1.00000
    249      -6.3154      1.00000
    250      -6.2732      1.00000
    251      -6.2327      1.00000
    252      -6.1721      1.00000
    253      -6.1389      1.00000
    254      -6.1239      1.00000
    255      -6.1126      1.00000
    256      -6.0934      1.00000
    257      -6.0781      1.00000
    258      -6.0480      1.00000
    259      -5.9805      1.00000
    260      -5.9390      1.00000
    261      -5.9057      1.00000
    262      -5.8836      1.00000
    263      -5.8458      1.00000
    264      -5.8236      1.00000
    265      -5.8056      1.00000
    266      -5.7961      1.00000
    267      -5.7730      1.00000
    268      -5.7567      1.00000
    269      -5.7378      1.00000
    270      -5.7225      1.00000
    271      -5.6619      1.00000
    272      -5.6375      1.00000
    273      -5.6179      1.00000
    274      -5.6096      1.00000
    275      -5.6051      1.00000
    276      -5.5417      1.00000
    277      -5.5356      1.00000
    278      -5.5208      1.00000
    279      -5.5032      1.00000
    280      -5.4716      1.00000
    281      -5.4511      1.00000
    282      -5.4323      1.00000
    283      -5.3731      1.00000
    284      -5.3384      1.00000
    285      -5.3282      1.00000
    286      -5.3122      1.00000
    287      -5.2768      1.00000
    288      -5.2531      1.00000
    289      -5.2334      1.00000
    290      -5.2153      1.00000
    291      -5.1964      1.00000
    292      -5.1473      1.00000
    293      -5.1182      1.00000
    294      -5.0951      1.00000
    295      -5.0782      1.00000
    296      -5.0048      1.00000
    297      -4.9363      1.00000
    298      -4.9174      1.00000
    299      -4.8549      1.00000
    300      -4.8435      1.00000
    301      -4.7888      1.00000
    302      -4.7798      1.00000
    303      -4.7422      1.00000
    304      -4.6889      1.00000
    305      -4.6546      1.00000
    306      -4.6243      1.00000
    307      -4.6056      1.00000
    308      -4.5337      1.00000
    309      -4.4856      1.00000
    310      -4.4629      1.00000
    311      -4.4491      1.00000
    312      -4.3708      1.00000
    313      -4.3570      1.00000
    314      -4.3308      1.00000
    315      -4.3069      1.00000
    316      -4.3006      1.00000
    317      -4.2820      1.00000
    318      -4.2495      1.00000
    319      -4.2173      1.00000
    320      -4.1886      1.00000
    321      -4.1830      1.00000
    322      -4.1604      1.00000
    323      -4.1526      1.00000
    324      -4.0942      1.00000
    325      -4.0727      1.00000
    326      -4.0268      1.00000
    327      -3.9741      1.00000
    328      -3.9571      1.00000
    329      -3.9236      1.00000
    330      -3.8808      1.00000
    331      -3.8488      1.00000
    332      -3.8462      1.00000
    333      -3.8047      1.00000
    334      -3.7988      1.00000
    335      -3.7900      1.00000
    336      -3.7469      1.00000
    337      -3.7390      1.00000
    338      -3.6924      1.00000
    339      -3.6852      1.00000
    340      -3.6392      1.00000
    341      -3.6012      1.00000
    342      -3.5874      1.00000
    343      -3.5546      1.00000
    344      -3.4899      1.00000
    345      -3.4795      1.00000
    346      -3.4340      1.00000
    347      -3.4138      1.00000
    348      -3.3693      1.00000
    349      -3.3489      1.00000
    350      -3.2681      1.00000
    351      -3.2205      1.00000
    352      -3.2023      1.00000
    353      -3.1596      1.00000
    354      -3.1040      1.00000
    355      -3.0897      1.00000
    356      -3.0641      1.00000
    357      -3.0346      1.00000
    358      -2.9801      1.00000
    359      -2.9422      1.00000
    360      -2.9337      1.00000
    361      -2.8975      1.00000
    362      -2.8663      1.00000
    363      -2.8262      1.00000
    364      -2.7518      1.00000
    365      -2.7381      1.00000
    366      -2.7066      1.00000
    367      -2.6598      1.00000
    368      -2.6191      1.00000
    369      -2.5824      1.00000
    370      -2.5479      1.00000
    371      -2.4891      1.00000
    372      -2.4572      1.00000
    373      -2.4457      1.00000
    374      -2.3741      1.00000
    375      -2.2484      1.00000
    376      -2.1838      1.00000
    377      -2.0767      1.00000
    378      -1.8895      1.00000
    379      -1.8728      1.00000
    380      -1.7707      1.00000
    381      -1.7570      1.00000
    382      -1.6815      1.00000
    383      -1.6552      1.00000
    384      -1.6208      1.00000
    385      -1.4433      1.00000
    386      -1.4069      1.00000
    387       2.7528      0.00000
    388       3.1858      0.00000
    389       3.3952      0.00000
    390       3.8672      0.00000
    391       4.3524      0.00000
    392       4.4516      0.00000
    393       4.5869      0.00000
    394       4.7470      0.00000
    395       5.0451      0.00000
    396       5.0931      0.00000
    397       5.1364      0.00000
    398       5.2063      0.00000
    399       5.4244      0.00000
    400       5.5056      0.00000
    401       5.5534      0.00000
    402       5.5972      0.00000
    403       5.6576      0.00000
    404       5.6782      0.00000
    405       5.7109      0.00000
    406       5.7737      0.00000
    407       5.7966      0.00000
    408       5.9024      0.00000
    409       5.9983      0.00000
    410       6.0218      0.00000
    411       6.0549      0.00000
    412       6.1339      0.00000
    413       6.1628      0.00000
    414       6.1657      0.00000
    415       6.2405      0.00000
    416       6.2521      0.00000
    417       6.2882      0.00000
    418       6.3460      0.00000
    419       6.3826      0.00000
    420       6.4251      0.00000
    421       6.4455      0.00000
    422       6.5394      0.00000
    423       6.5862      0.00000
    424       6.6533      0.00000
    425       6.6804      0.00000
    426       6.7212      0.00000
    427       6.7908      0.00000
    428       6.8132      0.00000
    429       6.9577      0.00000
    430       6.9838      0.00000
    431       6.9992      0.00000
    432       7.0518      0.00000
    433       7.0786      0.00000
    434       7.0980      0.00000
    435       7.1130      0.00000
    436       7.1231      0.00000
    437       7.1471      0.00000
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    439       7.2154      0.00000
    440       7.2989      0.00000
    441       7.3196      0.00000
    442       7.3489      0.00000
    443       7.3870      0.00000
    444       7.4148      0.00000
    445       7.4474      0.00000
    446       7.4607      0.00000
    447       7.5262      0.00000
    448       7.5412      0.00000
    449       7.5637      0.00000
    450       7.5878      0.00000
    451       7.6092      0.00000
    452       7.6627      0.00000
    453       7.6932      0.00000
    454       7.7352      0.00000
    455       7.7994      0.00000
    456       7.8359      0.00000
    457       7.8572      0.00000
    458       7.8582      0.00000
    459       7.8912      0.00000
    460       7.9171      0.00000
    461       7.9628      0.00000
    462       8.0005      0.00000
    463       8.0301      0.00000
    464       8.0550      0.00000
    465       8.0636      0.00000
    466       8.0831      0.00000
    467       8.1395      0.00000
    468       8.1477      0.00000
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    470       8.2024      0.00000
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    472       8.2588      0.00000
    473       8.2936      0.00000
    474       8.3083      0.00000
    475       8.3154      0.00000
    476       8.4027      0.00000
    477       8.4092      0.00000
    478       8.4348      0.00000
    479       8.4798      0.00000
    480       8.5003      0.00000
    481       8.5322      0.00000
    482       8.5672      0.00000
    483       8.5953      0.00000
    484       8.6155      0.00000
    485       8.6380      0.00000
    486       8.7181      0.00000
    487       8.7268      0.00000
    488       8.7553      0.00000
    489       8.8144      0.00000
    490       8.8295      0.00000
    491       8.8680      0.00000
    492       8.8779      0.00000
    493       8.9265      0.00000
    494       8.9376      0.00000
    495       8.9746      0.00000
    496       9.0100      0.00000
    497       9.0336      0.00000
    498       9.0839      0.00000
    499       9.1020      0.00000
    500       9.1185      0.00000
    501       9.1566      0.00000
    502       9.2031      0.00000
    503       9.2175      0.00000
    504       9.2483      0.00000
    505       9.2620      0.00000
    506       9.3027      0.00000
    507       9.3323      0.00000
    508       9.3731      0.00000
    509       9.4519      0.00000
    510       9.4555      0.00000
    511       9.4997      0.00000
    512       9.5127      0.00000
    513       9.5557      0.00000
    514       9.6039      0.00000
    515       9.6197      0.00000
    516       9.6601      0.00000
    517       9.6779      0.00000
    518       9.7457      0.00000
    519       9.7986      0.00000
    520       9.8316      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
-79.689  16.714 -16.696   0.113  -0.103   0.002   0.099  -0.090
 16.714   3.730  -6.571  -0.017   0.023   0.003  -0.015   0.021
-16.696  -6.571  15.587   0.032  -0.030   0.003   0.017  -0.018
  0.113  -0.017   0.032 -75.411  -0.026  -0.020 -65.715  -0.023
 -0.103   0.023  -0.030  -0.026 -75.399   0.020  -0.023 -65.701
  0.002   0.003   0.003  -0.020   0.020 -75.419  -0.027   0.016
  0.099  -0.015   0.017 -65.715  -0.023  -0.027 -57.319  -0.020
 -0.090   0.021  -0.018  -0.023 -65.701   0.016  -0.020 -57.305
  0.002   0.002  -0.001  -0.027   0.016 -65.725  -0.030   0.013
  0.068  -0.012  -0.015   7.223   0.000   0.072   3.862   0.001
 -0.085  -0.005   0.024   0.000   7.190   0.011   0.001   3.826
 -0.009  -0.009   0.001   0.072   0.011   7.242   0.084   0.011
 -0.042  -0.034   0.021   0.004   0.010   0.079   0.004   0.008
 -0.036   0.006  -0.006  -0.099   0.103   0.010  -0.085   0.088
  0.023   0.005  -0.001  -0.036  -0.091  -0.013  -0.033  -0.077
  0.024  -0.010   0.010   0.010  -0.021  -0.087   0.008  -0.018
 -0.008  -0.004   0.003  -0.087   0.006  -0.003  -0.076   0.005
 -0.055   0.026   0.197   0.004  -0.011  -0.060   0.002  -0.008
  0.011   0.005   0.068   0.077  -0.082  -0.011   0.069  -0.071
  0.016  -0.012  -0.096   0.023   0.083   0.009   0.023   0.073
 -0.015  -0.000  -0.036  -0.011   0.020   0.071  -0.008   0.016
 -0.007   0.004   0.031   0.062  -0.003   0.001   0.056  -0.003
  0.124   0.057  -0.079  -0.007   0.012   0.035  -0.009   0.012
  0.007   0.003  -0.043  -0.050   0.063   0.012  -0.043   0.053
 -0.045  -0.016   0.056  -0.003  -0.064  -0.010  -0.000  -0.059
  0.011   0.003   0.021   0.012  -0.018  -0.046   0.012  -0.017
  0.016   0.007  -0.014  -0.033   0.002   0.006  -0.025   0.001
 -0.002   0.000   0.005   0.004   0.010  -0.017   0.004   0.007
 -0.001  -0.001   0.009  -0.021  -0.091   0.030  -0.018  -0.065
  0.000  -0.002   0.005   0.052  -0.065  -0.044   0.037  -0.046
  0.005  -0.001  -0.016  -0.050  -0.044   0.046  -0.041  -0.039
 -0.002   0.001  -0.001  -0.044   0.053   0.024  -0.036   0.038
  0.003  -0.001  -0.006  -0.006  -0.022  -0.016  -0.008  -0.016
 -0.003  -0.000   0.010   0.017   0.002  -0.004   0.007   0.001
  0.004   0.001  -0.000  -0.024  -0.030  -0.012  -0.020  -0.028
 -0.002   0.008  -0.004   0.062   0.248  -0.101   0.060   0.233
 -0.003   0.009  -0.016  -0.154   0.212   0.165  -0.141   0.189
 -0.010  -0.005  -0.000   0.169   0.159  -0.147   0.155   0.146
  0.006  -0.004   0.013   0.165  -0.177  -0.054   0.147  -0.158
 -0.005  -0.000  -0.004   0.027   0.068   0.054   0.026   0.062
  0.007   0.006  -0.002   0.009  -0.003   0.006  -0.001  -0.004
 pseudopotential strength for first ion, spin component:           2
-79.735  16.907 -16.839   0.099  -0.063   0.013   0.088  -0.057
 16.907   3.728  -6.520  -0.011   0.006  -0.002  -0.010   0.005
-16.839  -6.520  15.660   0.015   0.007   0.015   0.003   0.014
  0.099  -0.011   0.015 -76.014   0.159   0.330 -66.231   0.130
 -0.063   0.006   0.007   0.159 -76.443  -0.061   0.130 -66.591
  0.013  -0.002   0.015   0.330  -0.061 -75.894   0.275  -0.048
  0.088  -0.010   0.003 -66.231   0.130   0.275 -57.759   0.106
 -0.057   0.005   0.014   0.130 -66.591  -0.048   0.106 -58.063
  0.011  -0.002   0.010   0.275  -0.048 -66.132   0.230  -0.038
  0.047  -0.013  -0.004   6.830   0.111   0.198   3.531   0.104
 -0.032   0.001   0.015   0.111   6.601  -0.052   0.104   3.325
  0.008  -0.007  -0.008   0.198  -0.052   6.905   0.184  -0.050
  0.351  -0.087   0.068   0.003  -0.006   0.082   0.003  -0.004
  0.167  -0.050   0.067  -0.065   0.065  -0.006  -0.060   0.059
 -0.302   0.067  -0.065  -0.058  -0.068   0.004  -0.050  -0.060
 -0.063   0.024  -0.037  -0.006   0.009  -0.065  -0.004   0.006
  0.063  -0.016   0.017  -0.085  -0.000  -0.001  -0.075   0.001
 -0.371   0.046   0.075   0.003   0.008  -0.062   0.001   0.006
 -0.185   0.034   0.036   0.033  -0.035   0.008   0.033  -0.034
  0.297  -0.040  -0.018   0.048   0.053  -0.009   0.042   0.048
  0.080  -0.018  -0.031   0.008  -0.015   0.043   0.006  -0.012
 -0.067   0.010   0.012   0.057   0.005  -0.001   0.052   0.003
  0.359   0.037   0.053   0.001  -0.011   0.033  -0.002  -0.009
  0.184   0.009   0.025   0.006   0.004  -0.011   0.009  -0.000
 -0.270  -0.010  -0.056  -0.032  -0.021   0.010  -0.027  -0.019
 -0.083  -0.005  -0.010  -0.011   0.026  -0.010  -0.009   0.023
  0.065   0.005   0.008  -0.025  -0.008   0.008  -0.018  -0.008
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.002  -0.003
  0.002  -0.001  -0.011   0.012   0.026  -0.013   0.009   0.025
  0.004  -0.000  -0.017  -0.026   0.018   0.014  -0.024   0.017
  0.006   0.000  -0.017   0.019   0.005  -0.018   0.015   0.002
 -0.004  -0.000   0.014   0.014  -0.013  -0.016   0.011  -0.013
  0.004  -0.000  -0.013   0.005   0.007   0.008   0.002   0.007
 -0.003  -0.001   0.008  -0.002  -0.002  -0.002  -0.006  -0.001
  0.002   0.003   0.003  -0.015   0.019  -0.110  -0.012   0.016
  0.001  -0.002   0.011  -0.027  -0.219   0.014  -0.025  -0.178
  0.003  -0.006   0.007   0.182  -0.171  -0.055   0.152  -0.140
 -0.007  -0.007  -0.002  -0.058   0.035   0.070  -0.053   0.025
  0.001   0.006  -0.006  -0.055   0.119   0.142  -0.050   0.098
 -0.004  -0.004   0.003   0.033  -0.052  -0.006   0.023  -0.043
  0.004   0.005   0.008   0.105   0.009  -0.017   0.080   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001  -0.002  -0.000  -0.002   0.002   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001
 -0.004   0.833   0.002  -0.195   0.277   0.027   0.209  -0.296  -0.027  -0.005   0.008   0.001   0.238   0.030  -0.054  -0.001
  0.005   0.002   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.001
  0.001  -0.195  -0.001   3.205  -0.497  -0.602  -1.292   0.536   0.641   0.035  -0.014  -0.015   0.066  -0.004  -0.062  -0.074
 -0.002   0.277  -0.000  -0.497   3.740   0.347   0.535  -1.865  -0.375  -0.013   0.050   0.009   0.012  -0.015   0.072   0.040
 -0.000   0.027  -0.000  -0.602   0.347   2.913   0.641  -0.375  -0.979  -0.015   0.009   0.027   0.030  -0.039  -0.020  -0.009
 -0.002   0.209   0.001  -1.292   0.535   0.641   1.387  -0.576  -0.680  -0.035   0.014   0.017  -0.072   0.006   0.067   0.079
  0.002  -0.296  -0.000   0.536  -1.865  -0.375  -0.576   1.999   0.406   0.014  -0.051  -0.010  -0.013   0.014  -0.077  -0.043
  0.000  -0.027   0.000   0.641  -0.375  -0.979  -0.680   0.406   1.052   0.017  -0.010  -0.027  -0.033   0.042   0.022   0.011
 -0.000  -0.005  -0.000   0.035  -0.013  -0.015  -0.035   0.014   0.017   0.001  -0.000  -0.000   0.002  -0.002  -0.002  -0.002
 -0.000   0.008  -0.000  -0.014   0.050   0.009   0.014  -0.051  -0.010  -0.000   0.001   0.000   0.001   0.001   0.001   0.000
 -0.000   0.001  -0.000  -0.015   0.009   0.027   0.017  -0.010  -0.027  -0.000   0.000   0.001   0.001  -0.001  -0.001  -0.002
  0.002   0.238  -0.001   0.066   0.012   0.030  -0.072  -0.013  -0.033   0.002   0.001   0.001   1.998   0.017  -0.002  -0.014
  0.001   0.030  -0.001  -0.004  -0.015  -0.039   0.006   0.014   0.042  -0.002   0.001  -0.001   0.017   1.746   0.150   0.222
 -0.001  -0.054   0.001  -0.062   0.072  -0.020   0.067  -0.077   0.022  -0.002   0.001  -0.001  -0.002   0.150   1.948  -0.122
 -0.001  -0.001   0.001  -0.074   0.040  -0.009   0.079  -0.043   0.011  -0.002   0.000  -0.002  -0.014   0.222  -0.122   1.858
  0.000   0.031  -0.000  -0.062   0.021  -0.029   0.068  -0.023   0.032  -0.003   0.001  -0.001  -0.002  -0.023   0.014   0.021
  0.002  -0.070  -0.000  -0.011  -0.032  -0.001   0.012   0.035   0.002  -0.000  -0.001  -0.000  -0.038   0.006  -0.008  -0.003
  0.001  -0.062  -0.000   0.067  -0.076  -0.028  -0.074   0.084   0.031   0.002  -0.002  -0.001   0.007  -0.021  -0.014  -0.015
 -0.001   0.039   0.000  -0.025  -0.006   0.029   0.028   0.006  -0.031  -0.001  -0.000   0.001  -0.008  -0.013  -0.040   0.012
 -0.000   0.041   0.000  -0.023   0.022   0.019   0.025  -0.024  -0.021  -0.001   0.001   0.001  -0.004  -0.015   0.013  -0.036
  0.000  -0.016  -0.000   0.033  -0.027  -0.007  -0.036   0.029   0.008   0.001  -0.001  -0.000   0.002   0.001  -0.004  -0.005
 -0.000  -0.009  -0.000  -0.002  -0.004   0.000   0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.001
 -0.000  -0.007  -0.000   0.008  -0.010  -0.004  -0.009   0.011   0.004   0.000  -0.000  -0.000   0.001   0.004  -0.002  -0.003
  0.000   0.005   0.000  -0.003  -0.002   0.004   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.000  -0.002   0.001   0.002
  0.000   0.005   0.000  -0.003   0.002   0.002   0.003  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.003   0.002   0.002
 -0.000  -0.002  -0.000   0.004  -0.003  -0.001  -0.004   0.004   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.001  -0.005  -0.000  -0.005  -0.002   0.038   0.008   0.002  -0.027  -0.000  -0.000   0.001   0.004  -0.001  -0.001  -0.001
 -0.000   0.022   0.000  -0.027   0.093   0.022   0.029  -0.084  -0.021  -0.001   0.002   0.001   0.003  -0.002   0.006   0.002
 -0.000   0.028   0.000  -0.051   0.069   0.024   0.046  -0.064  -0.026  -0.001   0.002   0.001  -0.003  -0.004   0.002   0.008
 -0.001   0.009   0.000  -0.004  -0.001  -0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.000   0.003   0.007  -0.001
  0.001  -0.014  -0.000   0.020  -0.051  -0.040  -0.022   0.049   0.034   0.001  -0.001  -0.001   0.003   0.006   0.003   0.001
 -0.001   0.015   0.000  -0.030   0.022  -0.004   0.028  -0.021   0.003  -0.001   0.001  -0.000  -0.002  -0.003   0.003   0.008
  0.001   0.006   0.000  -0.048   0.012   0.023   0.039  -0.014  -0.023  -0.001   0.000   0.001   0.003  -0.003   0.001   0.002
  0.000  -0.000  -0.000   0.000  -0.000   0.007   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.002   0.010   0.003   0.002  -0.005  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.006   0.007   0.001   0.003  -0.004  -0.002  -0.000   0.000   0.000  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   0.000
  0.000  -0.001  -0.000   0.001  -0.004  -0.006  -0.002   0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000   0.001   0.000  -0.003   0.002  -0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.008   0.001   0.002   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.001  -0.040   0.001   0.041  -0.031  -0.023  -0.044   0.033   0.024   0.001  -0.001  -0.001   0.024  -0.117   0.056   0.095
 -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   0.001  -0.000  -0.000
  0.000   0.041  -0.000  -0.039   0.034   0.020   0.036  -0.031  -0.021  -0.002   0.002   0.001  -0.007   0.096  -0.057  -0.075
  0.001  -0.031   0.000   0.034  -0.038  -0.020  -0.032   0.029   0.018   0.002  -0.003  -0.001   0.004  -0.098   0.051   0.078
 -0.000  -0.023   0.000   0.020  -0.020  -0.018  -0.021   0.019   0.015   0.001  -0.001  -0.001   0.013  -0.057   0.032   0.046
 -0.000  -0.044   0.000   0.036  -0.032  -0.021  -0.033   0.029   0.021   0.001  -0.001  -0.001   0.008  -0.104   0.062   0.081
 -0.001   0.033  -0.000  -0.031   0.029   0.019   0.029  -0.018  -0.016  -0.001   0.001   0.001  -0.004   0.106  -0.055  -0.084
  0.000   0.024  -0.000  -0.021   0.018   0.015   0.021  -0.016  -0.011  -0.001   0.001   0.001  -0.014   0.062  -0.034  -0.050
 -0.000   0.001  -0.000  -0.002   0.002   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.002  -0.003
  0.000  -0.001   0.000   0.002  -0.003  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.004   0.002   0.003
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.002
  0.000   0.024   0.000  -0.007   0.004   0.013   0.008  -0.004  -0.014  -0.000  -0.000   0.000  -0.008   0.033  -0.016  -0.027
 -0.000  -0.117   0.001   0.096  -0.098  -0.057  -0.104   0.106   0.062   0.003  -0.004  -0.002   0.033  -0.279   0.147   0.220
  0.000   0.056  -0.000  -0.057   0.051   0.032   0.062  -0.055  -0.034  -0.002   0.002   0.001  -0.016   0.147  -0.079  -0.117
  0.000   0.095  -0.000  -0.075   0.078   0.046   0.081  -0.084  -0.050  -0.003   0.003   0.002  -0.027   0.220  -0.117  -0.175
 -0.000  -0.008   0.000   0.004  -0.008  -0.006  -0.005   0.009   0.006   0.000  -0.000  -0.000   0.002  -0.020   0.011   0.016
 -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.006  -0.003  -0.001   0.003
 -0.001   0.015  -0.000  -0.012   0.012   0.007   0.012  -0.012  -0.007  -0.000   0.000   0.000  -0.004   0.044  -0.022  -0.031
  0.001  -0.008   0.000   0.006  -0.006  -0.004  -0.006   0.006   0.004   0.000  -0.000  -0.000  -0.000  -0.022   0.015   0.018
  0.000  -0.012   0.000   0.009  -0.009  -0.006  -0.009   0.010   0.006   0.000  -0.000  -0.000   0.003  -0.031   0.018   0.029
 -0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.004  -0.002  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -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  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.001  -0.001   0.000   0.003  -0.002  -0.004  -0.001  -0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.002   0.001   0.002
  0.001  -0.000   0.000   0.003  -0.004   0.000   0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.005   0.003   0.002
  0.000   0.001   0.000   0.002   0.005  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.002   0.002  -0.003  -0.001
 -0.001  -0.001  -0.000   0.001   0.002   0.003  -0.002   0.002   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.001
  0.000  -0.001   0.000   0.004  -0.001   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.005   0.002   0.001
 -0.000  -0.001   0.000   0.003  -0.001  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.004   0.001   0.003
 -0.000  -0.000   0.000  -0.000   0.000  -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  -0.004  -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   0.000   0.003  -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   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.003   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2829: real time      0.2836
    STRESS:  cpu time      2.5675: real time      2.5735
    FORCOR:  cpu time      0.4144: real time      0.4154
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1014.29351  1014.29351  1014.29351
  Ewald    -377.99173  -963.56530 -3990.28587 -1169.31675    37.73011 -1602.80254
  Hartree 22712.55999 22110.63630 19540.93366 -1080.52930   109.51424 -1710.78844
  E(xc)   -4576.38378 -4576.75810 -4575.31014    -0.37438     0.50005    -0.45135
  Local  -37748.12281-36550.58200-30960.29097  2238.07620  -157.64086  3323.75639
  n-local   458.98973   449.22647   436.00715     9.88208    -5.50433     3.97656
  augment  3756.72432  3753.58827  3752.13913     4.23284     3.30438    -2.72023
  Kinetic 14760.22214 14763.34924 14782.58610    -2.05336    12.13364   -11.01905
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.29136     0.18839     0.07257    -0.08268     0.03722    -0.04866
  in kB       0.20685     0.13374     0.05152    -0.05870     0.02642    -0.03455
  external pressure =        0.13 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2256.78
      direct lattice vectors                 reciprocal lattice vectors
    13.673824468  0.294639103  0.171162258     0.072260686  0.040814351 -0.000616018
    -6.582691205 11.652161443 -0.153207524    -0.001834846  0.084792577  0.000620163
     0.175002737 -0.098583269 13.996684574    -0.000903744  0.000429029  0.071459812

  length of vectors
    13.678069465 13.383876955 13.998125721     0.082992755  0.084814694  0.071466815


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.873E+03 0.474E+03 0.675E+02   -.877E+03 -.466E+03 -.794E+02   0.340E+01 -.721E+01 0.119E+02
   -.186E+02 0.276E+03 0.223E+03   0.125E+02 -.274E+03 -.221E+03   0.608E+01 -.163E+01 -.169E+01
   -.285E+02 -.243E+03 -.143E+03   0.284E+02 0.254E+03 0.145E+03   0.107E+00 -.115E+02 -.223E+01
   -.185E+03 -.284E+03 0.158E+03   0.186E+03 0.286E+03 -.159E+03   -.629E+00 -.174E+01 0.679E+00
   -.341E+03 0.854E+02 -.108E+04   0.348E+03 -.774E+02 0.111E+04   -.667E+01 -.800E+01 -.339E+02
   -.549E+02 -.293E+03 -.234E+03   0.530E+02 0.292E+03 0.237E+03   0.195E+01 0.274E+00 -.225E+01
   -.267E+03 -.191E+03 0.241E+03   0.268E+03 0.191E+03 -.242E+03   -.165E+01 -.152E+00 0.116E+01
   0.876E+01 0.372E+03 0.337E+03   -.169E+02 -.364E+03 -.326E+03   0.809E+01 -.818E+01 -.110E+02
   0.300E+02 0.341E+03 0.210E+03   -.290E+02 -.339E+03 -.209E+03   -.990E+00 -.179E+01 -.108E+01
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 -----------------------------------------------------------------------------------------------
   -.496E+01 0.193E+02 -.260E+02   -.105E-11 0.118E-11 0.136E-11   0.513E+01 -.194E+02 0.261E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71784      3.26305      5.57400         0.015264      0.005703      0.005010
     -1.17924      5.09733      7.63996         0.001212      0.002587     -0.000618
     12.07839      2.98361      1.46946        -0.011308      0.000680     -0.007352
      3.23865      7.71581      7.86139         0.010011      0.008904      0.017028
      4.64529      4.03817      8.08981         0.003632     -0.004687     -0.007460
     -1.14420     10.32207     10.73015         0.010932      0.006133     -0.000686
      8.49932      6.75747      3.16666        -0.008616     -0.005578      0.002720
      8.37594      1.61449      3.24733        -0.009143     -0.003397      0.007320
      8.70662      9.10307     12.76250        -0.004992     -0.000396      0.002422
     -3.60049     11.40445     12.53951         0.001940     -0.012912     -0.001015
      5.63045      8.83740     12.58611         0.008965     -0.006831     -0.007789
     -5.10847      9.11681      1.63656         0.006618      0.000278     -0.007212
      1.58952      2.89805      1.34073        -0.015329     -0.001233      0.012559
     12.33551      2.82357     12.48448        -0.020006      0.011956     -0.008533
      9.90037      4.27520      3.36244         0.004756     -0.002580     -0.011810
      5.29045      1.65613      3.09173        -0.000308     -0.006410      0.009073
      1.66066      5.11608     10.99112        -0.005389      0.009898      0.019552
      8.71190      1.32340      6.19591         0.020898     -0.010612      0.006017
     -1.10877     10.40612      7.68248         0.012848      0.000461      0.017726
      5.51672      6.80805      3.19020        -0.009150      0.006132     -0.007528
      1.88467     10.51862     10.92129        -0.014518     -0.014100      0.003512
     -2.61656      7.78439     10.62421         0.000889     -0.008785      0.020418
      8.63928      6.53659      6.34567         0.002629     -0.001270      0.002734
     -1.37289      5.03242     10.79244         0.011108     -0.043686     -0.022604
      5.56135      1.46920      6.35551        -0.015875      0.031203     -0.007148
      5.65968      6.41789      6.43939         0.015908      0.000803      0.008064
     -2.69996      7.68362      7.46719        -0.015037     -0.020138     -0.023151
      3.63517      4.37756      2.85937        -0.002095      0.003736     -0.004566
      3.25969      7.73762     11.05524        -0.007996      0.014768      0.014476
     10.23766      4.06713      6.47756         0.003675      0.002399      0.007380
      2.95719      0.24813      1.82528         0.002521      0.000070      0.000841
      1.76132      5.19821      7.75307        -0.000406     -0.000563     -0.007702
      2.02092     10.37953      7.72755         0.022972      0.015426      0.019500
      1.88382      2.46346     12.24125        -0.005703     -0.005392      0.000100
      5.35167      9.38797      1.65411        -0.007913     -0.005180      0.006539
      4.31673     11.66088     12.27309        -0.014899      0.008636     -0.004491
     10.68320      0.38364      1.44695         0.020569      0.003981      0.001985
     11.93366      1.23040      1.44955        -0.007592      0.000692      0.007880
     -1.15836      8.69587     10.53010         0.001926     -0.012889     -0.003683
     -0.00628      5.24859     11.44006        -0.005742      0.002105      0.000484
     -1.66776      6.52129      7.05457         0.009641      0.015106     -0.011019
      2.11648      6.64918      7.29242         0.002317      0.004047     -0.013510
      7.01992      1.76060      6.62242         0.017581      0.010774      0.003711
      5.11952     10.42170     11.99416         0.002827     -0.013147     -0.005860
      6.77721      9.84856      1.71411         0.020513      0.006834     -0.001529
     -5.03681     10.43950     12.58912        -0.002749     -0.000630     -0.005074
      8.55224      3.17886      3.44123        -0.002458      0.000514      0.011125
      5.29953      4.91871      6.71592        -0.001400     -0.012505      0.002022
      4.64068      3.22450      2.65553         0.005122     -0.005207     -0.003754
      2.48084      8.95585     11.47582         0.000501     -0.021450      0.008336
      0.59566     10.04487      7.34717        -0.027424     -0.004146     -0.010484
      9.30970      5.08734      7.13879         0.001870      0.002799      0.004346
      0.36512      2.35902     12.08606        -0.004614     -0.010231     -0.015770
      2.11757      1.48042      2.20378        -0.002661     -0.000090     -0.003194
      7.03032      6.54414      2.49830        -0.003461     -0.005997      0.001864
     11.16910      3.36478      2.67869         0.004776     -0.000471     -0.009467
     -2.26057     10.74957     11.76113        -0.012300     -0.005013     -0.000668
     -1.90112      3.64076     11.06762         0.004786      0.032908     -0.016293
     -2.05053      3.85120      7.09715         0.007937      0.012050      0.001321
      4.67536      7.26658      7.31647         0.000546      0.001805      0.013948
      5.12898      0.06584      6.67083         0.007673     -0.015626      0.006860
      4.68467      7.75791     11.54450        -0.004036     -0.008683      0.002905
      4.93562      8.43060      2.74783         0.000640      0.005589      0.000868
      4.26315      0.34095      2.63790        -0.004213      0.004886     -0.002775
     -3.91815      7.53261      6.57679         0.035946      0.014843      0.015795
      2.38465      3.61846     11.35345         0.007033      0.000663     -0.015101
      2.47011      4.29158      1.89589        -0.000402      0.003576     -0.006021
      2.99496     11.71038     11.55382         0.004878     -0.002108      0.009642
      8.86314      8.32097      3.08647        -0.004597      0.008637     -0.001844
      2.56568     11.59846      7.02908        -0.001222     -0.006325      0.022309
      2.83523      4.21703      7.26811         0.009297     -0.004598     -0.007473
     -3.97691      8.29286     11.45267         0.011959     -0.012450     -0.015681
      9.45131      0.98637      2.06178        -0.021177      0.007437      0.014894
     -0.07647      3.01310      1.53072         0.011915      0.003805      0.005351
      0.29005     10.82435     11.27121        -0.024240     -0.008505      0.015165
     -2.33021      6.11095     11.16726        -0.040557      0.053535      0.014858
      0.38918      4.86280      7.11812         0.005996      0.004093     -0.013369
      2.89603      9.15296      7.22971         0.009765     -0.004181      0.000527
      4.66074      2.49357      7.18803         0.001864      0.002794      0.001006
      7.24940      8.48409     12.44853         0.008469      0.000069     -0.003660
      4.40903     10.68364      2.00027        -0.004512     -0.003816      0.008643
      2.56365      1.20455     11.77700         0.011474     -0.007292     -0.015753
      9.61446      5.76535      2.57352        -0.000729     -0.002504     -0.008157
      7.01040      6.74449      7.02483        -0.005542     -0.001291      0.003207
      6.90628      1.25844      2.74097        -0.003767      0.004075     -0.001677
     -1.98817      8.98229      7.15750         0.025681      0.043277     -0.007682
      2.57044      6.47711     11.52013        -0.004541     -0.031311      0.011687
      4.31733      5.71035      2.61568        -0.013996     -0.006389      0.009427
     11.69432      1.23981     12.15107        -0.007097      0.001556     -0.011124
     -4.37079     10.64601      2.07347        -0.001014      0.000353      0.000365
      9.73266      2.65167      6.70429         0.003874     -0.000765     -0.003467
     11.74777      3.29869     14.00730         0.007105     -0.001434      0.002870
     -1.38313     10.97249      9.24349         0.010179      0.005762      0.001415
     -1.12057      5.09813      9.23256         0.001340      0.014631     -0.011283
      3.28148      7.69049      9.46496        -0.006651     -0.003166     -0.019417
      5.10348      1.86818      4.92564         0.007089      0.006310      0.004564
      4.88999      8.93603      0.27616        -0.000949     -0.000239      0.004319
      3.28432      0.28550      0.34010         0.001939     -0.000654     -0.013738
     10.54420      4.41435      5.05438         0.003129      0.005802     -0.002598
      5.41491      6.74027      4.99664        -0.002398      0.002986      0.008442
     -3.06053      7.46931      8.90856         0.005193      0.001346      0.017664
      1.67412      5.20270      9.24016         0.002859      0.002747     -0.010171
      3.06474      4.33002      4.29327        -0.020448     -0.015030      0.009459
      3.87135     11.58995     13.82142        -0.001414      0.000203      0.007683
     -4.65921      8.52031      0.09123        -0.002186     -0.002987     -0.000160
      8.79136      0.81536      4.57865        -0.008145     -0.011999      0.010458
      2.25898     10.47602      9.20832        -0.019038     -0.013895     -0.026650
      2.24678      2.79364     13.67369        -0.009048     -0.007725     -0.020811
      8.33174      6.29781      4.72453        -0.001987     -0.003866     -0.001812
 -----------------------------------------------------------------------------------
    total drift:                                0.169665     -0.078765      0.147153


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.19923631 eV

  energy  without entropy=    -1001.17928579  energy(sigma->0) =    -1001.18926105
 
 d Force = 0.2627020E-02[ 0.123E-03, 0.513E-02]  d Energy = 0.2904561E-02-0.278E-03
 d Force =-0.5388440E+01[-0.541E+01,-0.536E+01]  d Ewald  =-0.4450807E+01-0.938E+00


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


    POTLOK:  cpu time      2.3196: real time      2.3251


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


 stress matrix after NEB project (eV)
      0.29136     -0.08197     -0.04866
     -0.08268      0.18839      0.03698
     -0.04812      0.03722      0.07257
  FORCES: max atom, RMS     0.068786    0.019481
  FORCE total and by dimension    0.203388    0.053535
  Stress total and by dimension    0.382933    0.291358


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


    WAVPRE:  cpu time      0.0197: real time      0.0199
    FEWALD:  cpu time      0.0018: real time      0.0018
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      42396.19 KBytes
  max/ min on nodes  :       1610.01        926.62

    ORTHCH:  cpu time      0.1696: real time      0.1700
    POTLOK:  cpu time      2.3563: real time      2.3618
    EDDIAG:  cpu time      0.4689: real time      0.4700
     LOOP+:  cpu time   1045.7440: real time   1048.4920


--------------------------------------- Ionic step        4  -------------------------------------------




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


    TRIAL :  cpu time      2.8277: real time      2.8344
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8365: real time      2.8433

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.1486780E-02  (-0.7997282E-01)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9906423 magnetization      -0.5517137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64348.70564458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18020762
  PAW double counting   =     84641.19815169   -92077.29648258
  entropy T*S    EENTRO =        -0.02350811
  eigenvalues    EBANDS =    -21677.33736071
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19774950 eV

  energy without entropy =    -1001.17424138  energy(sigma->0) =    -1001.18599544


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




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


    TRIAL :  cpu time      2.9075: real time      2.9144
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      2.9093: real time      2.9163

 eigenvalue-minimisations  :  3490
 total energy-change (2. order) :-0.3565002E-02  (-0.3565002E-02)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9906423 magnetization      -0.5517137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64348.70564458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18020762
  PAW double counting   =     84641.19815169   -92077.29648258
  entropy T*S    EENTRO =        -0.02350875
  eigenvalues    EBANDS =    -21677.34092507
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20131450 eV

  energy without entropy =    -1001.17780575  energy(sigma->0) =    -1001.18956013


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




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


    TRIAL :  cpu time      3.2586: real time      3.2663
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.2603: real time      3.2681

 eigenvalue-minimisations  :  4120
 total energy-change (2. order) :-0.3392107E-03  (-0.3392103E-03)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9906423 magnetization      -0.5517137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64348.70564458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18020762
  PAW double counting   =     84641.19815169   -92077.29648258
  entropy T*S    EENTRO =        -0.02350876
  eigenvalues    EBANDS =    -21677.34126427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20165371 eV

  energy without entropy =    -1001.17814495  energy(sigma->0) =    -1001.18989933


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




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


    TRIAL :  cpu time      3.0529: real time      3.0601
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0544: real time      3.0621

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.2904459E-04  (-0.2904550E-04)
 number of electron     771.0000249 magnetization      -1.0000000
 augmentation part      163.9906423 magnetization      -0.5517137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64348.70564458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18020762
  PAW double counting   =     84641.19815169   -92077.29648258
  entropy T*S    EENTRO =        -0.02350876
  eigenvalues    EBANDS =    -21677.34129331
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20168276 eV

  energy without entropy =    -1001.17817399  energy(sigma->0) =    -1001.18992837


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




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


    TRIAL :  cpu time      3.4762: real time      3.4844
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      3.6249: real time      3.6339

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.7066104E-05  (-0.7064878E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9922152 magnetization      -0.5243088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64348.70564458
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.18020762
  PAW double counting   =     84641.19815169   -92077.29648258
  entropy T*S    EENTRO =        -0.02350877
  eigenvalues    EBANDS =    -21677.34130038
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20168982 eV

  energy without entropy =    -1001.17818106  energy(sigma->0) =    -1001.18993544


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




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


    POTLOK:  cpu time      0.5028: real time      0.5040
    SETDIJ:  cpu time      1.7771: real time      1.7813
    TRIAL :  cpu time      1.8256: real time      1.8302
    CORREC:  cpu time      3.1213: real time      3.1290
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.3704: real time      7.3887

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6136693E-01  (-0.4421637E-01)
 number of electron     771.0000240 magnetization      -1.0000000
 augmentation part      163.9501965 magnetization      -0.5373447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64381.33069628
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.51000033
  PAW double counting   =     84619.60550026   -92056.11687666
  entropy T*S    EENTRO =        -0.02170038
  eigenvalues    EBANDS =    -21645.57162895
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.14032289 eV

  energy without entropy =    -1001.11862251  energy(sigma->0) =    -1001.12947270


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




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


    POTLOK:  cpu time      0.4498: real time      0.4509
    SETDIJ:  cpu time      1.8497: real time      1.8540
    TRIAL :  cpu time      1.8615: real time      1.8662
    CORREC:  cpu time      3.2020: real time      3.2099
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.5063: real time      7.5249

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4474710E-01  (-0.1185838E-01)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9611063 magnetization      -0.5491674

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64367.85855269
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.16203969
  PAW double counting   =     84603.76733807   -92036.44225895
  entropy T*S    EENTRO =        -0.02004611
  eigenvalues    EBANDS =    -21662.57882290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.18506999 eV

  energy without entropy =    -1001.16502388  energy(sigma->0) =    -1001.17504693


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




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


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.8530: real time      1.8574
    TRIAL :  cpu time      1.7672: real time      1.7717
    CORREC:  cpu time      3.3060: real time      3.3141
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.5421: real time      7.5607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1203908E-01  (-0.1949751E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9629348 magnetization      -0.5497916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64364.63006238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.16135833
  PAW double counting   =     84599.68054993   -92033.86518691
  entropy T*S    EENTRO =        -0.02004782
  eigenvalues    EBANDS =    -21664.31060909
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19710907 eV

  energy without entropy =    -1001.17706125  energy(sigma->0) =    -1001.18708516


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




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


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      1.8564: real time      1.8608
    TRIAL :  cpu time      1.7430: real time      1.7474
    CORREC:  cpu time      3.2072: real time      3.2151
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.4151: real time      7.4333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2155243E-03  (-0.1812447E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9608484 magnetization      -0.5509307

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64364.66189666
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14800104
  PAW double counting   =     84601.11040818   -92035.58945605
  entropy T*S    EENTRO =        -0.01998902
  eigenvalues    EBANDS =    -21663.97122045
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19732460 eV

  energy without entropy =    -1001.17733558  energy(sigma->0) =    -1001.18733009


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




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


    POTLOK:  cpu time      0.4787: real time      0.4798
    SETDIJ:  cpu time      1.8478: real time      1.8521
    TRIAL :  cpu time      1.7579: real time      1.7623
    CORREC:  cpu time      3.1582: real time      3.1660
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3841: real time      7.4021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2464776E-03  (-0.1040848E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9587036 magnetization      -0.5505997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64363.54413335
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.08021153
  PAW double counting   =     84602.87136758   -92037.38997302
  entropy T*S    EENTRO =        -0.01998872
  eigenvalues    EBANDS =    -21664.98194196
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19757107 eV

  energy without entropy =    -1001.17758236  energy(sigma->0) =    -1001.18757672


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




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


    POTLOK:  cpu time      0.4502: real time      0.4513
    SETDIJ:  cpu time      1.8731: real time      1.8775
    TRIAL :  cpu time      1.7628: real time      1.7673
    CORREC:  cpu time      3.1889: real time      3.1968
    CHARGE:  cpu time      0.1435: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time      7.4197: real time      7.4381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1366463E-03  (-0.1095264E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9575243 magnetization      -0.5501055

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64362.87999765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.04161980
  PAW double counting   =     84603.73616441   -92038.18149457
  entropy T*S    EENTRO =        -0.02003000
  eigenvalues    EBANDS =    -21665.68089816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19770772 eV

  energy without entropy =    -1001.17767772  energy(sigma->0) =    -1001.18769272


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.5168: real time      0.5180
    SETDIJ:  cpu time      1.8460: real time      1.8514
    TRIAL :  cpu time      1.6971: real time      1.7017
    CORREC:  cpu time     12.7496: real time     12.7827
    CHARGE:  cpu time      0.1618: real time      0.1622
    --------------------------------------------
      LOOP:  cpu time     16.9727: real time     17.0174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1533024E-03  (-0.1148331E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9550682 magnetization      -0.5511360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64362.33244738
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.99500623
  PAW double counting   =     84605.73418417   -92040.28860994
  entropy T*S    EENTRO =        -0.01992531
  eigenvalues    EBANDS =    -21666.07285127
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19786102 eV

  energy without entropy =    -1001.17793571  energy(sigma->0) =    -1001.18789837


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




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


    POTLOK:  cpu time      0.4882: real time      0.4895
    SETDIJ:  cpu time      1.8617: real time      1.8663
    TRIAL :  cpu time      1.8234: real time      1.8283
    CORREC:  cpu time      3.1517: real time      3.1598
    CHARGE:  cpu time      0.1394: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4656: real time      7.4853

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1309526E-03  (-0.1585483E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9553937 magnetization      -0.5513191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64361.20721679
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93553166
  PAW double counting   =     84606.85354142   -92041.39219364
  entropy T*S    EENTRO =        -0.01996562
  eigenvalues    EBANDS =    -21667.15461648
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19799198 eV

  energy without entropy =    -1001.17802636  energy(sigma->0) =    -1001.18800917


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




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


    POTLOK:  cpu time      0.5052: real time      0.5064
    SETDIJ:  cpu time      1.8440: real time      1.8486
    TRIAL :  cpu time      1.7181: real time      1.7227
    CORREC:  cpu time      3.1818: real time      3.1900
    CHARGE:  cpu time      0.1641: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.4143: real time      7.4335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1485341E-03  (-0.2544395E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9504826 magnetization      -0.5522012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64360.44387379
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.86184873
  PAW double counting   =     84610.38135058   -92045.28449127
  entropy T*S    EENTRO =        -0.01985888
  eigenvalues    EBANDS =    -21667.47989631
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19814051 eV

  energy without entropy =    -1001.17828163  energy(sigma->0) =    -1001.18821107


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




--------------------------------------- Iteration      4(  15)  ---------------------------------------


    POTLOK:  cpu time      0.5028: real time      0.5042
    SETDIJ:  cpu time      1.8801: real time      1.8847
    TRIAL :  cpu time      1.9233: real time      1.9284
    CORREC:  cpu time      3.1828: real time      3.1912
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.6302: real time      7.6500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1945996E-03  (-0.7382952E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9524486 magnetization      -0.5511882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.11208010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65986189
  PAW double counting   =     84615.55202383   -92050.56952922
  entropy T*S    EENTRO =        -0.01997957
  eigenvalues    EBANDS =    -21670.49563981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19833511 eV

  energy without entropy =    -1001.17835554  energy(sigma->0) =    -1001.18834533


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




--------------------------------------- Iteration      4(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4519: real time      0.4530
    SETDIJ:  cpu time      1.8662: real time      1.8709
    TRIAL :  cpu time      1.7451: real time      1.7498
    CORREC:  cpu time      3.2972: real time      3.3055
    CHARGE:  cpu time      0.1399: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.5018: real time      7.5210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2422287E-04  (-0.7060109E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9518941 magnetization      -0.5519052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64356.73964837
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.60984105
  PAW double counting   =     84618.01922299   -92053.26427812
  entropy T*S    EENTRO =        -0.01986267
  eigenvalues    EBANDS =    -21670.59040447
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19835933 eV

  energy without entropy =    -1001.17849667  energy(sigma->0) =    -1001.18842800


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




--------------------------------------- Iteration      4(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4517
    SETDIJ:  cpu time      1.8710: real time      1.8757
    TRIAL :  cpu time      1.7154: real time      1.7199
    CORREC:  cpu time      2.7095: real time      2.7164
    CHARGE:  cpu time      0.1410: real time      0.1414
    --------------------------------------------
      LOOP:  cpu time      6.8889: real time      6.9065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6565743E-04  ( 0.1154674E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9539314 magnetization      -0.5518508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64356.32310640
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.60738010
  PAW double counting   =     84616.86814308   -92051.96382976
  entropy T*S    EENTRO =        -0.01987534
  eigenvalues    EBANDS =    -21671.15403651
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19842499 eV

  energy without entropy =    -1001.17854965  energy(sigma->0) =    -1001.18848732


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




--------------------------------------- Iteration      4(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4524
    SETDIJ:  cpu time      1.8759: real time      1.8805
    TRIAL :  cpu time      1.7210: real time      1.7257
    CORREC:  cpu time      3.1865: real time      3.1947
    CHARGE:  cpu time      0.1491: real time      0.1496
    --------------------------------------------
      LOOP:  cpu time      7.3849: real time      7.4044

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6597619E-04  (-0.5809058E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9584335 magnetization      -0.5511922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64356.66121957
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.62547779
  PAW double counting   =     84616.45979309   -92051.60228939
  entropy T*S    EENTRO =        -0.01998874
  eigenvalues    EBANDS =    -21670.78726471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19849097 eV

  energy without entropy =    -1001.17850223  energy(sigma->0) =    -1001.18849660


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




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


    POTLOK:  cpu time      0.4873: real time      0.4885
    SETDIJ:  cpu time      1.8733: real time      1.8780
    TRIAL :  cpu time      1.8726: real time      1.8776
    CORREC:  cpu time      3.1741: real time      3.1823
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.5479: real time      7.5677

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4686548E-04  (-0.4772777E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9574872 magnetization      -0.5517256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.62181571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66323573
  PAW double counting   =     84616.39193219   -92051.71452314
  entropy T*S    EENTRO =        -0.01990074
  eigenvalues    EBANDS =    -21669.68426532
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19853783 eV

  energy without entropy =    -1001.17863709  energy(sigma->0) =    -1001.18858746


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




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


    POTLOK:  cpu time      0.4522: real time      0.4534
    SETDIJ:  cpu time      1.8733: real time      1.8779
    TRIAL :  cpu time      1.8532: real time      1.8581
    CORREC:  cpu time     12.8320: real time     12.8646
    CHARGE:  cpu time      0.1472: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time     17.1588: real time     17.2028

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4904717E-04  (-0.6596195E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9626984 magnetization      -0.5510093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.19828325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65526813
  PAW double counting   =     84615.67586989   -92050.87434404
  entropy T*S    EENTRO =        -0.02002500
  eigenvalues    EBANDS =    -21670.22408403
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19858688 eV

  energy without entropy =    -1001.17856188  energy(sigma->0) =    -1001.18857438


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




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


    POTLOK:  cpu time      0.5246: real time      0.5258
    SETDIJ:  cpu time      1.8771: real time      1.8815
    TRIAL :  cpu time      1.7034: real time      1.7076
    CORREC:  cpu time      3.2958: real time      3.3122
    CHARGE:  cpu time      0.1429: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time      7.5446: real time      7.5717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2446496E-04  (-0.3479396E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9620239 magnetization      -0.5515948

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.04936307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69048414
  PAW double counting   =     84615.29589931   -92050.59903092
  entropy T*S    EENTRO =        -0.01993200
  eigenvalues    EBANDS =    -21669.30346297
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19861134 eV

  energy without entropy =    -1001.17867935  energy(sigma->0) =    -1001.18864535


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




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


    POTLOK:  cpu time      0.4538: real time      0.4549
    SETDIJ:  cpu time      2.0770: real time      2.0819
    TRIAL :  cpu time      1.7031: real time      1.7074
    CORREC:  cpu time      3.2000: real time      3.2078
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.5747: real time      7.5932

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3730081E-04  (-0.1120357E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9633859 magnetization      -0.5515732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.67043998
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68350582
  PAW double counting   =     84614.73334253   -92049.96085119
  entropy T*S    EENTRO =        -0.01994018
  eigenvalues    EBANDS =    -21669.75116099
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19864864 eV

  energy without entropy =    -1001.17870847  energy(sigma->0) =    -1001.18867856


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




--------------------------------------- Iteration      4(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4512: real time      0.4523
    SETDIJ:  cpu time      1.8818: real time      1.8863
    TRIAL :  cpu time      1.8663: real time      1.8709
    CORREC:  cpu time      3.2596: real time      3.2675
    CHARGE:  cpu time      0.1434: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time      7.6032: real time      7.6221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1126451E-04  (-0.7751134E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9645339 magnetization      -0.5517784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.83643174
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69011988
  PAW double counting   =     84614.78032043   -92050.07361357
  entropy T*S    EENTRO =        -0.01991019
  eigenvalues    EBANDS =    -21669.52600189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19865991 eV

  energy without entropy =    -1001.17874972  energy(sigma->0) =    -1001.18870481


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




--------------------------------------- Iteration      4(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4548
    SETDIJ:  cpu time      1.8793: real time      1.8838
    TRIAL :  cpu time      1.7654: real time      1.7699
    CORREC:  cpu time      3.2120: real time      3.2199
    CHARGE:  cpu time      0.1545: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      7.4662: real time      7.4846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7316004E-05  (-0.1976908E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9699155 magnetization      -0.5517849

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.78099069
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69212369
  PAW double counting   =     84614.45923337   -92049.74799845
  entropy T*S    EENTRO =        -0.01992019
  eigenvalues    EBANDS =    -21669.58801212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19866723 eV

  energy without entropy =    -1001.17874704  energy(sigma->0) =    -1001.18870713


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




--------------------------------------- Iteration      4(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5343: real time      0.5355
    SETDIJ:  cpu time      1.8700: real time      1.8744
    TRIAL :  cpu time      1.7087: real time      1.7129
    CORREC:  cpu time      3.2222: real time      3.2301
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4757: real time      7.4942

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2066142E-04  (-0.7062447E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9718434 magnetization      -0.5516064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.05715065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70849195
  PAW double counting   =     84613.97464053   -92049.34400477
  entropy T*S    EENTRO =        -0.01995323
  eigenvalues    EBANDS =    -21669.24763192
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19868789 eV

  energy without entropy =    -1001.17873466  energy(sigma->0) =    -1001.18871127


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




--------------------------------------- Iteration      4(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.9169: real time      1.9214
    TRIAL :  cpu time      1.7252: real time      1.7295
    CORREC:  cpu time      3.1729: real time      3.1806
    CHARGE:  cpu time      0.1425: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      7.4129: real time      7.4312

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5717942E-05  (-0.6418541E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9732749 magnetization      -0.5516362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.25727277
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71526064
  PAW double counting   =     84614.04730793   -92049.47412613
  entropy T*S    EENTRO =        -0.01995465
  eigenvalues    EBANDS =    -21668.99679721
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19869360 eV

  energy without entropy =    -1001.17873895  energy(sigma->0) =    -1001.18871628


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




--------------------------------------- Iteration      4(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4749: real time      0.4761
    SETDIJ:  cpu time      1.8650: real time      1.8694
    TRIAL :  cpu time      1.8290: real time      1.8336
    CORREC:  cpu time      3.2530: real time      3.2609
    CHARGE:  cpu time      0.1462: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time      7.5690: real time      7.5879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6512942E-05  (-0.3031945E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9736427 magnetization      -0.5517759

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.28314712
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71688554
  PAW double counting   =     84614.04099265   -92049.50578439
  entropy T*S    EENTRO =        -0.01993551
  eigenvalues    EBANDS =    -21668.93457931
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870012 eV

  energy without entropy =    -1001.17876461  energy(sigma->0) =    -1001.18873236


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




--------------------------------------- Iteration      4(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4545
    SETDIJ:  cpu time      1.8588: real time      1.8631
    TRIAL :  cpu time      1.7062: real time      1.7105
    CORREC:  cpu time      3.2961: real time      3.3041
    CHARGE:  cpu time      0.1452: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time      7.4607: real time      7.4791

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2948495E-05  (-0.9073040E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9738544 magnetization      -0.5517553

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.18000622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71409791
  PAW double counting   =     84613.97894244   -92049.44427420
  entropy T*S    EENTRO =        -0.01994004
  eigenvalues    EBANDS =    -21669.03441465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870307 eV

  energy without entropy =    -1001.17876303  energy(sigma->0) =    -1001.18873305


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




--------------------------------------- Iteration      4(  29)  ---------------------------------------


    POTLOK:  cpu time      0.5044: real time      0.5056
    SETDIJ:  cpu time      1.8550: real time      1.8594
    TRIAL :  cpu time      1.7448: real time      1.7492
    CORREC:  cpu time      3.1925: real time      3.2045
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4368: real time      7.4594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3393070E-06  (-0.5079637E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9738736 magnetization      -0.5517200

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.16830513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71263941
  PAW double counting   =     84614.06280181   -92049.53796746
  entropy T*S    EENTRO =        -0.01994555
  eigenvalues    EBANDS =    -21669.03481916
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870341 eV

  energy without entropy =    -1001.17875785  energy(sigma->0) =    -1001.18873063


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




--------------------------------------- Iteration      4(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4591: real time      0.4601
    SETDIJ:  cpu time      1.8434: real time      1.8477
    TRIAL :  cpu time      1.7252: real time      1.7295
    CORREC:  cpu time      3.1579: real time      3.1657
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.3367: real time      7.3549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1760200E-06  (-0.6917355E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9737958 magnetization      -0.5517339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.17356597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71194452
  PAW double counting   =     84614.12970180   -92049.60973856
  entropy T*S    EENTRO =        -0.01994281
  eigenvalues    EBANDS =    -21669.02398699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870358 eV

  energy without entropy =    -1001.17876077  energy(sigma->0) =    -1001.18873217


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




--------------------------------------- Iteration      4(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4505: real time      0.4516
    SETDIJ:  cpu time      1.8591: real time      1.8635
    TRIAL :  cpu time      1.8654: real time      1.8700
    CORREC:  cpu time      3.2678: real time      3.2758
    CHARGE:  cpu time      0.1577: real time      0.1581
    --------------------------------------------
      LOOP:  cpu time      7.6017: real time      7.6204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7446943E-06  (-0.3247380E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9738072 magnetization      -0.5517166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.12734963
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70942723
  PAW double counting   =     84614.18920445   -92049.66961431
  entropy T*S    EENTRO =        -0.01994526
  eigenvalues    EBANDS =    -21669.06731643
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870433 eV

  energy without entropy =    -1001.17875906  energy(sigma->0) =    -1001.18873169


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




--------------------------------------- Iteration      4(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4731: real time      0.4742
    SETDIJ:  cpu time      1.8442: real time      1.8485
    TRIAL :  cpu time      1.8146: real time      1.8191
    CORREC:  cpu time      3.2294: real time      3.2373
    CHARGE:  cpu time      0.1495: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.5119: real time      7.5305

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1611479E-06  (-0.7333260E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9737606 magnetization      -0.5517388

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.11999419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70845527
  PAW double counting   =     84614.24270198   -92049.72735148
  entropy T*S    EENTRO =        -0.01994092
  eigenvalues    EBANDS =    -21669.06945796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870449 eV

  energy without entropy =    -1001.17876357  energy(sigma->0) =    -1001.18873403


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




--------------------------------------- Iteration      4(  33)  ---------------------------------------


    POTLOK:  cpu time      0.5098: real time      0.5110
    SETDIJ:  cpu time      1.8446: real time      1.8490
    TRIAL :  cpu time      1.7668: real time      1.7713
    CORREC:  cpu time      3.2525: real time      3.2605
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.5145: real time      7.5329

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9607902E-06  (-0.2797301E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9738082 magnetization      -0.5517128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.06013581
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70529779
  PAW double counting   =     84614.31191540   -92049.79986534
  entropy T*S    EENTRO =        -0.01994474
  eigenvalues    EBANDS =    -21669.12286373
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870545 eV

  energy without entropy =    -1001.17876071  energy(sigma->0) =    -1001.18873308


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




--------------------------------------- Iteration      4(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4609
    SETDIJ:  cpu time      1.8575: real time      1.8621
    TRIAL :  cpu time      1.7604: real time      1.7648
    CORREC:  cpu time      2.6972: real time      2.7036
    CHARGE:  cpu time      0.1604: real time      0.1608
    --------------------------------------------
      LOOP:  cpu time      6.9364: real time      6.9535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1454609E-06  ( 0.4963304E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9738119 magnetization      -0.5517319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.06077210
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70461220
  PAW double counting   =     84614.36400767   -92049.85745005
  entropy T*S    EENTRO =        -0.01994118
  eigenvalues    EBANDS =    -21669.11604573
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870559 eV

  energy without entropy =    -1001.17876442  energy(sigma->0) =    -1001.18873500


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




--------------------------------------- Iteration      4(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4615: real time      0.4626
    SETDIJ:  cpu time      1.8460: real time      1.8505
    TRIAL :  cpu time      1.7908: real time      1.7952
    CORREC:  cpu time      3.2722: real time      3.2801
    CHARGE:  cpu time      0.1454: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time      7.5171: real time      7.5355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8128700E-06  (-0.4458885E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9739134 magnetization      -0.5516997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.02329126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70280590
  PAW double counting   =     84614.39111470   -92049.88677445
  entropy T*S    EENTRO =        -0.01994582
  eigenvalues    EBANDS =    -21669.14950727
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870641 eV

  energy without entropy =    -1001.17876058  energy(sigma->0) =    -1001.18873349


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




--------------------------------------- Iteration      4(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4731: real time      0.4742
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      1.7109: real time      1.7152
    CORREC:  cpu time      2.6930: real time      2.6994
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      6.8929: real time      6.9096

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4821632E-06  ( 0.3064114E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9738998 magnetization      -0.5517498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64358.01679009
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70150030
  PAW double counting   =     84614.46470659   -92049.96938264
  entropy T*S    EENTRO =        -0.01993784
  eigenvalues    EBANDS =    -21669.14568238
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870689 eV

  energy without entropy =    -1001.17876905  energy(sigma->0) =    -1001.18873797


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




--------------------------------------- Iteration      4(  37)  ---------------------------------------


    POTLOK:  cpu time      0.5369: real time      0.5381
    SETDIJ:  cpu time      1.8645: real time      1.8689
    TRIAL :  cpu time      1.6974: real time      1.7016
    CORREC:  cpu time      2.7205: real time      2.7269
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      6.9711: real time      6.9879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046879E-05  ( 0.5471385E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9740434 magnetization      -0.5517577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.96345663
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69950043
  PAW double counting   =     84614.45935692   -92049.96316095
  entropy T*S    EENTRO =        -0.01993679
  eigenvalues    EBANDS =    -21669.19789704
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870794 eV

  energy without entropy =    -1001.17877115  energy(sigma->0) =    -1001.18873954


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




--------------------------------------- Iteration      4(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4619: real time      0.4630
    SETDIJ:  cpu time      1.9377: real time      1.9422
    TRIAL :  cpu time      1.7793: real time      1.7838
    CORREC:  cpu time      3.2107: real time      3.2186
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.5305: real time      7.5488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1700158E-05  (-0.2431432E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9741302 magnetization      -0.5517255

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.90940655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69613924
  PAW double counting   =     84614.54561095   -92050.06080042
  entropy T*S    EENTRO =        -0.01994217
  eigenvalues    EBANDS =    -21669.23720323
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870964 eV

  energy without entropy =    -1001.17876746  energy(sigma->0) =    -1001.18873855


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




--------------------------------------- Iteration      4(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.8529: real time      1.8573
    TRIAL :  cpu time      1.7517: real time      1.7561
    CORREC:  cpu time     12.8302: real time     12.8616
    CHARGE:  cpu time      0.1463: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time     17.0354: real time     17.0773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1291191E-06  (-0.1140627E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9752365 magnetization      -0.5516064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.92356800
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69606094
  PAW double counting   =     84614.58788340   -92050.10912866
  entropy T*S    EENTRO =        -0.01996779
  eigenvalues    EBANDS =    -21669.21690243
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19870976 eV

  energy without entropy =    -1001.17874197  energy(sigma->0) =    -1001.18872587


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




--------------------------------------- Iteration      4(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4510: real time      0.4521
    SETDIJ:  cpu time      1.8773: real time      1.8818
    TRIAL :  cpu time      1.7185: real time      1.7228
    CORREC:  cpu time      3.2308: real time      3.2387
    CHARGE:  cpu time      0.1589: real time      0.1592
    --------------------------------------------
      LOOP:  cpu time      7.4372: real time      7.4580

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8722564E-06  (-0.4596659E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9749735 magnetization      -0.5518262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.87766241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68820707
  PAW double counting   =     84614.97881569   -92050.56718299
  entropy T*S    EENTRO =        -0.01993339
  eigenvalues    EBANDS =    -21669.18780737
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19871064 eV

  energy without entropy =    -1001.17877724  energy(sigma->0) =    -1001.18874394


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




--------------------------------------- Iteration      4(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8714: real time      1.8758
    TRIAL :  cpu time      1.6951: real time      1.6993
    CORREC:  cpu time      3.2192: real time      3.2270
    CHARGE:  cpu time      0.1438: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time      7.3864: real time      7.4046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5909111E-05  (-0.2820489E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9751181 magnetization      -0.5517809

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.73508942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68532809
  PAW double counting   =     84614.79237355   -92050.35758268
  entropy T*S    EENTRO =        -0.01994111
  eigenvalues    EBANDS =    -21669.35069986
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19871655 eV

  energy without entropy =    -1001.17877544  energy(sigma->0) =    -1001.18874599


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




--------------------------------------- Iteration      4(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4627: real time      0.4638
    SETDIJ:  cpu time      1.8722: real time      1.8766
    TRIAL :  cpu time      1.8176: real time      1.8222
    CORREC:  cpu time      2.7463: real time      2.7528
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.0415: real time      7.0587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1951848E-06  ( 0.1418063E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9753770 magnetization      -0.5517899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.76042134
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68556200
  PAW double counting   =     84614.83900611   -92050.41237558
  entropy T*S    EENTRO =        -0.01994147
  eigenvalues    EBANDS =    -21669.31743398
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19871674 eV

  energy without entropy =    -1001.17877528  energy(sigma->0) =    -1001.18874601


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




--------------------------------------- Iteration      4(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4518: real time      0.4529
    SETDIJ:  cpu time      1.8787: real time      1.8832
    TRIAL :  cpu time      1.7075: real time      1.7118
    CORREC:  cpu time      2.7457: real time      2.7522
    CHARGE:  cpu time      0.1689: real time      0.1693
    --------------------------------------------
      LOOP:  cpu time      6.9536: real time      6.9705

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594002E-05  ( 0.1148319E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9754778 magnetization      -0.5518454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.74533885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68451950
  PAW double counting   =     84614.85526958   -92050.43837459
  entropy T*S    EENTRO =        -0.01993274
  eigenvalues    EBANDS =    -21669.32173967
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19871833 eV

  energy without entropy =    -1001.17878560  energy(sigma->0) =    -1001.18875197


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




--------------------------------------- Iteration      4(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5466: real time      0.5479
    SETDIJ:  cpu time      1.8846: real time      1.8890
    TRIAL :  cpu time      1.6986: real time      1.7028
    CORREC:  cpu time      2.7102: real time      2.7167
    CHARGE:  cpu time      0.1474: real time      0.1477
    --------------------------------------------
      LOOP:  cpu time      6.9883: real time      7.0054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392720E-05  ( 0.3494118E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9761513 magnetization      -0.5518439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.70040861
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68319113
  PAW double counting   =     84614.81742790   -92050.40120795
  entropy T*S    EENTRO =        -0.01993280
  eigenvalues    EBANDS =    -21669.36467663
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19871973 eV

  energy without entropy =    -1001.17878693  energy(sigma->0) =    -1001.18875333


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




--------------------------------------- Iteration      4(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4611: real time      0.4622
    SETDIJ:  cpu time      1.8963: real time      1.9008
    TRIAL :  cpu time      1.8137: real time      1.8182
    CORREC:  cpu time      3.1714: real time      3.1791
    CHARGE:  cpu time      0.1388: real time      0.1391
    --------------------------------------------
      LOOP:  cpu time      7.4822: real time      7.5008

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3928013E-05  (-0.1871557E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9762199 magnetization      -0.5518115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.66325206
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68068631
  PAW double counting   =     84614.85651070   -92050.46626656
  entropy T*S    EENTRO =        -0.01993774
  eigenvalues    EBANDS =    -21669.37335641
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872366 eV

  energy without entropy =    -1001.17878592  energy(sigma->0) =    -1001.18875479


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




--------------------------------------- Iteration      4(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4533
    SETDIJ:  cpu time      1.8626: real time      1.8670
    TRIAL :  cpu time      1.7422: real time      1.7466
    CORREC:  cpu time      3.2524: real time      3.2603
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.4603: real time      7.4788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4697358E-07  (-0.2296393E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9764182 magnetization      -0.5517580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.68094766
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68093833
  PAW double counting   =     84614.88462483   -92050.49859556
  entropy T*S    EENTRO =        -0.01994486
  eigenvalues    EBANDS =    -21669.35169306
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872370 eV

  energy without entropy =    -1001.17877884  energy(sigma->0) =    -1001.18875127


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




--------------------------------------- Iteration      4(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4552
    SETDIJ:  cpu time      1.8743: real time      1.8787
    TRIAL :  cpu time      1.7169: real time      1.7212
    CORREC:  cpu time      2.7270: real time      2.7334
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      6.9131: real time      6.9302

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2265733E-06  ( 0.5512966E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771131 magnetization      -0.5516866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.69951315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68086930
  PAW double counting   =     84614.93064061   -92050.55397146
  entropy T*S    EENTRO =        -0.01994932
  eigenvalues    EBANDS =    -21669.32369154
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872393 eV

  energy without entropy =    -1001.17877461  energy(sigma->0) =    -1001.18874927


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




--------------------------------------- Iteration      4(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4721: real time      0.4733
    SETDIJ:  cpu time      1.8717: real time      1.8761
    TRIAL :  cpu time      1.7333: real time      1.7376
    CORREC:  cpu time      3.1924: real time      3.2014
    CHARGE:  cpu time      0.1498: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.4202: real time      7.4399

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548702E-05  (-0.1923215E-05)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9769871 magnetization      -0.5518172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.67090140
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67834126
  PAW double counting   =     84614.99068255   -92050.63871043
  entropy T*S    EENTRO =        -0.01992792
  eigenvalues    EBANDS =    -21669.32507531
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872548 eV

  energy without entropy =    -1001.17879756  energy(sigma->0) =    -1001.18876152


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




--------------------------------------- Iteration      4(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4836: real time      0.4849
    SETDIJ:  cpu time      1.9110: real time      1.9158
    TRIAL :  cpu time      1.7429: real time      1.7474
    CORREC:  cpu time      3.1713: real time      3.1797
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4495: real time      7.4689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2440065E-05  (-0.5202917E-06)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771000 magnetization      -0.5517776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.58768354
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67677782
  PAW double counting   =     84614.87929771   -92050.51606698
  entropy T*S    EENTRO =        -0.01993354
  eigenvalues    EBANDS =    -21669.41801218
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872792 eV

  energy without entropy =    -1001.17879438  energy(sigma->0) =    -1001.18876115


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




--------------------------------------- Iteration      4(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.8901: real time      1.8948
    TRIAL :  cpu time      1.7587: real time      1.7635
    CORREC:  cpu time      3.2560: real time      3.2644
    CHARGE:  cpu time      0.1473: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time      7.5061: real time      7.5258

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3602763E-06  (-0.8358609E-07)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771470 magnetization      -0.5517547

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.61223948
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67723877
  PAW double counting   =     84614.91589604   -92050.56029203
  entropy T*S    EENTRO =        -0.01993688
  eigenvalues    EBANDS =    -21669.38628521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872828 eV

  energy without entropy =    -1001.17879140  energy(sigma->0) =    -1001.18875984


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




--------------------------------------- Iteration      4(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      1.8884: real time      1.8932
    TRIAL :  cpu time      1.7415: real time      1.7460
    CORREC:  cpu time      3.1771: real time      3.1854
    EDDIAG:  cpu time      0.4674: real time      0.4685
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.8890: real time      7.9097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4877802E-07  (-0.4407898E-07)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771851 magnetization      -0.5517397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.80847687
  Ewald energy   TEWEN  =     -5336.29843130
  -Hartree energ DENC   =    -64357.62525793
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67745804
  PAW double counting   =     84614.93557463   -92050.58307854
  entropy T*S    EENTRO =        -0.01993877
  eigenvalues    EBANDS =    -21669.37037472
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872823 eV

  energy without entropy =    -1001.17878946  energy(sigma->0) =    -1001.18875885


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


  average scaling for gradient   0.3278


 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 -90.3451       2 -54.7750       3 -51.7162       4 -55.0139       5 -53.7493
       6 -50.8209       7 -50.5902       8 -52.1591       9 -50.5793      10-103.8850
      11-105.2998      12-104.1880      13-104.5408      14-105.2814      15-103.9512
      16-105.5331      17-106.0914      18-105.9340      19-105.6024      20-105.1853
      21-105.2911      22-104.3868      23-105.3541      24 -85.3006      25 -86.0774
      26 -85.9593      27 -85.2721      28 -84.3503      29 -85.6459      30 -85.2799
      31 -83.9461      32 -86.7148      33 -85.6097      34 -84.2822      35 -85.2477
      36 -85.4957      37 -86.2582      38-126.0018      39-123.0315      40-125.5610
      41-126.5099      42-127.3646      43-126.1103      44-125.4465      45-124.9654
      46-122.8391      47-123.3998      48-126.5199      49-124.9061      50-125.5719
      51-125.6512      52-125.3265      53-124.7965      54-124.2771      55-122.9321
      56-123.2160      57-122.6552      58-125.3228      59-126.5214      60-127.0144
      61-125.8865      62-125.4747      63-125.1857      64-124.3927      65-125.2958
      66-124.9274      67-124.4898      68-125.4236      69-122.6395      70-125.6831
      71-126.8737      72-122.7649      73-126.2494      74-123.5243      75-123.1944
      76-124.9916      77-127.3674      78-126.8207      79-127.0434      80-123.0395
      81-126.8889      82-124.2576      83-122.4775      84-125.6699      85-123.8383
      86-125.4475      87-125.7619      88-124.7070      89-125.5194      90-124.1688
      91-125.5957      92-123.6610      93-123.2534      94-126.6938      95-126.9823
      96-126.4742      97-125.3129      98-124.1193      99-124.9273     100-125.7402
     101-125.0446     102-126.4626     103-124.8134     104-127.0691     105-122.7804
     106-123.9376     107-125.6262     108-124.5226     109-123.1998
 
 
 
 E-fermi :  -1.1175     XC(G=0):  -6.7640     alpha+bet : -6.2285

 Fermi energy:        -1.1175271200

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9670      1.00000
      2    -140.7293      1.00000
      3    -139.7049      1.00000
      4    -138.0960      1.00000
      5    -137.6352      1.00000
      6    -136.7546      1.00000
      7    -136.5179      1.00000
      8    -136.5100      1.00000
      9    -117.2399      1.00000
     10    -106.9133      1.00000
     11    -106.7599      1.00000
     12    -106.4256      1.00000
     13    -106.3566      1.00000
     14    -106.1781      1.00000
     15    -106.1229      1.00000
     16    -106.1103      1.00000
     17    -106.1050      1.00000
     18    -106.0116      1.00000
     19    -105.3647      1.00000
     20    -105.2083      1.00000
     21    -105.0145      1.00000
     22    -104.7734      1.00000
     23    -104.7093      1.00000
     24     -95.2015      1.00000
     25     -95.1897      1.00000
     26     -95.1675      1.00000
     27     -94.9712      1.00000
     28     -94.9440      1.00000
     29     -94.9305      1.00000
     30     -93.9729      1.00000
     31     -93.9357      1.00000
     32     -93.8278      1.00000
     33     -92.3832      1.00000
     34     -92.2761      1.00000
     35     -92.2707      1.00000
     36     -91.9333      1.00000
     37     -91.8184      1.00000
     38     -91.7990      1.00000
     39     -90.9800      1.00000
     40     -90.9679      1.00000
     41     -90.9538      1.00000
     42     -90.7642      1.00000
     43     -90.7353      1.00000
     44     -90.7311      1.00000
     45     -90.7272      1.00000
     46     -90.7090      1.00000
     47     -90.7019      1.00000
     48     -73.1635      1.00000
     49     -73.1515      1.00000
     50     -73.0924      1.00000
     51     -66.6886      1.00000
     52     -66.6289      1.00000
     53     -66.6073      1.00000
     54     -66.5224      1.00000
     55     -66.4917      1.00000
     56     -66.4487      1.00000
     57     -66.1908      1.00000
     58     -66.1633      1.00000
     59     -66.1465      1.00000
     60     -66.1067      1.00000
     61     -66.0722      1.00000
     62     -66.0369      1.00000
     63     -65.9347      1.00000
     64     -65.9161      1.00000
     65     -65.8913      1.00000
     66     -65.8759      1.00000
     67     -65.8649      1.00000
     68     -65.8600      1.00000
     69     -65.8580      1.00000
     70     -65.8574      1.00000
     71     -65.8463      1.00000
     72     -65.8023      1.00000
     73     -65.7970      1.00000
     74     -65.7808      1.00000
     75     -65.7772      1.00000
     76     -65.7478      1.00000
     77     -65.6913      1.00000
     78     -65.1143      1.00000
     79     -65.0952      1.00000
     80     -65.0670      1.00000
     81     -64.9859      1.00000
     82     -64.9486      1.00000
     83     -64.8757      1.00000
     84     -64.7908      1.00000
     85     -64.7400      1.00000
     86     -64.6948      1.00000
     87     -64.5459      1.00000
     88     -64.5043      1.00000
     89     -64.4625      1.00000
     90     -64.4542      1.00000
     91     -64.4516      1.00000
     92     -64.3972      1.00000
     93     -26.1141      1.00000
     94     -25.8626      1.00000
     95     -25.3981      1.00000
     96     -25.3069      1.00000
     97     -25.1208      1.00000
     98     -24.9808      1.00000
     99     -24.9436      1.00000
    100     -24.7872      1.00000
    101     -24.6747      1.00000
    102     -24.5230      1.00000
    103     -24.1701      1.00000
    104     -24.1121      1.00000
    105     -23.8404      1.00000
    106     -23.7331      1.00000
    107     -23.6729      1.00000
    108     -23.3839      1.00000
    109     -23.3685      1.00000
    110     -23.2456      1.00000
    111     -23.1448      1.00000
    112     -23.1090      1.00000
    113     -23.0648      1.00000
    114     -23.0387      1.00000
    115     -22.9989      1.00000
    116     -22.9843      1.00000
    117     -22.8826      1.00000
    118     -22.8093      1.00000
    119     -22.7221      1.00000
    120     -22.6796      1.00000
    121     -22.6639      1.00000
    122     -22.5773      1.00000
    123     -22.4390      1.00000
    124     -22.4130      1.00000
    125     -22.3474      1.00000
    126     -22.2901      1.00000
    127     -22.2151      1.00000
    128     -22.1888      1.00000
    129     -22.0933      1.00000
    130     -22.0744      1.00000
    131     -22.0522      1.00000
    132     -21.9735      1.00000
    133     -21.9361      1.00000
    134     -21.8667      1.00000
    135     -21.7507      1.00000
    136     -21.7116      1.00000
    137     -21.6730      1.00000
    138     -21.4315      1.00000
    139     -21.3596      1.00000
    140     -21.3210      1.00000
    141     -21.2104      1.00000
    142     -21.1111      1.00000
    143     -21.0199      1.00000
    144     -20.9345      1.00000
    145     -20.8582      1.00000
    146     -20.8075      1.00000
    147     -20.7032      1.00000
    148     -20.6141      1.00000
    149     -20.4374      1.00000
    150     -20.3077      1.00000
    151     -20.1622      1.00000
    152     -20.0734      1.00000
    153     -19.8213      1.00000
    154     -19.7521      1.00000
    155     -19.5041      1.00000
    156     -19.3735      1.00000
    157     -19.2305      1.00000
    158     -19.2126      1.00000
    159     -19.0971      1.00000
    160     -18.9444      1.00000
    161     -18.9339      1.00000
    162     -18.8489      1.00000
    163     -18.7616      1.00000
    164     -18.6431      1.00000
    165     -14.4774      1.00000
    166     -14.3037      1.00000
    167     -13.7594      1.00000
    168     -13.2396      1.00000
    169     -12.9309      1.00000
    170     -12.7215      1.00000
    171     -12.6499      1.00000
    172     -12.5503      1.00000
    173     -12.2194      1.00000
    174     -12.0804      1.00000
    175     -11.6108      1.00000
    176     -11.4339      1.00000
    177     -11.3575      1.00000
    178     -11.0576      1.00000
    179     -10.9490      1.00000
    180     -10.8164      1.00000
    181     -10.7415      1.00000
    182     -10.5468      1.00000
    183     -10.4819      1.00000
    184     -10.4214      1.00000
    185     -10.3438      1.00000
    186     -10.2974      1.00000
    187     -10.2398      1.00000
    188     -10.1327      1.00000
    189     -10.0441      1.00000
    190      -9.8827      1.00000
    191      -9.8232      1.00000
    192      -9.6917      1.00000
    193      -9.6068      1.00000
    194      -9.5987      1.00000
    195      -9.4541      1.00000
    196      -9.4080      1.00000
    197      -9.2854      1.00000
    198      -9.2395      1.00000
    199      -9.1399      1.00000
    200      -9.0748      1.00000
    201      -8.9831      1.00000
    202      -8.9533      1.00000
    203      -8.8912      1.00000
    204      -8.8033      1.00000
    205      -8.7641      1.00000
    206      -8.6881      1.00000
    207      -8.6490      1.00000
    208      -8.6228      1.00000
    209      -8.4997      1.00000
    210      -8.4935      1.00000
    211      -8.4705      1.00000
    212      -8.4297      1.00000
    213      -8.2521      1.00000
    214      -8.2003      1.00000
    215      -8.1327      1.00000
    216      -7.9486      1.00000
    217      -7.9313      1.00000
    218      -7.8841      1.00000
    219      -7.8727      1.00000
    220      -7.8307      1.00000
    221      -7.6971      1.00000
    222      -7.6786      1.00000
    223      -7.6544      1.00000
    224      -7.5854      1.00000
    225      -7.5551      1.00000
    226      -7.5129      1.00000
    227      -7.4952      1.00000
    228      -7.4533      1.00000
    229      -7.3790      1.00000
    230      -7.3095      1.00000
    231      -7.2953      1.00000
    232      -7.2342      1.00000
    233      -7.1847      1.00000
    234      -7.1405      1.00000
    235      -7.0473      1.00000
    236      -6.9449      1.00000
    237      -6.9220      1.00000
    238      -6.8403      1.00000
    239      -6.8380      1.00000
    240      -6.7548      1.00000
    241      -6.7101      1.00000
    242      -6.5924      1.00000
    243      -6.5453      1.00000
    244      -6.5089      1.00000
    245      -6.4481      1.00000
    246      -6.4256      1.00000
    247      -6.3597      1.00000
    248      -6.3351      1.00000
    249      -6.2967      1.00000
    250      -6.2604      1.00000
    251      -6.2311      1.00000
    252      -6.1693      1.00000
    253      -6.1367      1.00000
    254      -6.1162      1.00000
    255      -6.1012      1.00000
    256      -6.0788      1.00000
    257      -6.0602      1.00000
    258      -6.0249      1.00000
    259      -5.9369      1.00000
    260      -5.9110      1.00000
    261      -5.8957      1.00000
    262      -5.8758      1.00000
    263      -5.8319      1.00000
    264      -5.8116      1.00000
    265      -5.7980      1.00000
    266      -5.7824      1.00000
    267      -5.7513      1.00000
    268      -5.7375      1.00000
    269      -5.7221      1.00000
    270      -5.6659      1.00000
    271      -5.6454      1.00000
    272      -5.6277      1.00000
    273      -5.6071      1.00000
    274      -5.5922      1.00000
    275      -5.5367      1.00000
    276      -5.5333      1.00000
    277      -5.5186      1.00000
    278      -5.4983      1.00000
    279      -5.4615      1.00000
    280      -5.4403      1.00000
    281      -5.4305      1.00000
    282      -5.4084      1.00000
    283      -5.3700      1.00000
    284      -5.3320      1.00000
    285      -5.3185      1.00000
    286      -5.3058      1.00000
    287      -5.2640      1.00000
    288      -5.2497      1.00000
    289      -5.2209      1.00000
    290      -5.2106      1.00000
    291      -5.1827      1.00000
    292      -5.1152      1.00000
    293      -5.1019      1.00000
    294      -5.0852      1.00000
    295      -5.0497      1.00000
    296      -5.0034      1.00000
    297      -4.9341      1.00000
    298      -4.8901      1.00000
    299      -4.8535      1.00000
    300      -4.8255      1.00000
    301      -4.7704      1.00000
    302      -4.7532      1.00000
    303      -4.7154      1.00000
    304      -4.6711      1.00000
    305      -4.6549      1.00000
    306      -4.5922      1.00000
    307      -4.5893      1.00000
    308      -4.5158      1.00000
    309      -4.4812      1.00000
    310      -4.4577      1.00000
    311      -4.4371      1.00000
    312      -4.3635      1.00000
    313      -4.3516      1.00000
    314      -4.3139      1.00000
    315      -4.2988      1.00000
    316      -4.2921      1.00000
    317      -4.2785      1.00000
    318      -4.2413      1.00000
    319      -4.1994      1.00000
    320      -4.1832      1.00000
    321      -4.1740      1.00000
    322      -4.1565      1.00000
    323      -4.1468      1.00000
    324      -4.0866      1.00000
    325      -4.0548      1.00000
    326      -4.0314      1.00000
    327      -3.9618      1.00000
    328      -3.9537      1.00000
    329      -3.9097      1.00000
    330      -3.8423      1.00000
    331      -3.8395      1.00000
    332      -3.8048      1.00000
    333      -3.7923      1.00000
    334      -3.7497      1.00000
    335      -3.7079      1.00000
    336      -3.6878      1.00000
    337      -3.6863      1.00000
    338      -3.6603      1.00000
    339      -3.6225      1.00000
    340      -3.6019      1.00000
    341      -3.5696      1.00000
    342      -3.4770      1.00000
    343      -3.4410      1.00000
    344      -3.4137      1.00000
    345      -3.3720      1.00000
    346      -3.3524      1.00000
    347      -3.3347      1.00000
    348      -3.2661      1.00000
    349      -3.2550      1.00000
    350      -3.2072      1.00000
    351      -3.1630      1.00000
    352      -3.1149      1.00000
    353      -3.0941      1.00000
    354      -3.0705      1.00000
    355      -3.0465      1.00000
    356      -3.0392      1.00000
    357      -2.9847      1.00000
    358      -2.9596      1.00000
    359      -2.9193      1.00000
    360      -2.9062      1.00000
    361      -2.8854      1.00000
    362      -2.8550      1.00000
    363      -2.8095      1.00000
    364      -2.7491      1.00000
    365      -2.7019      1.00000
    366      -2.6648      1.00000
    367      -2.6086      1.00000
    368      -2.5786      1.00000
    369      -2.5221      1.00000
    370      -2.4770      1.00000
    371      -2.4421      1.00000
    372      -2.3907      1.00000
    373      -2.3180      1.00000
    374      -2.2286      1.00000
    375      -2.1811      1.00000
    376      -2.0824      1.00000
    377      -1.8875      1.00000
    378      -1.8538      1.00000
    379      -1.7619      1.00000
    380      -1.7142      1.00000
    381      -1.6739      1.00000
    382      -1.6568      1.00000
    383      -1.5827      1.00000
    384      -1.4088      1.00000
    385      -1.1476      0.79759
    386      -1.0862      0.20241
    387       2.7690      0.00000
    388       3.2272      0.00000
    389       3.4037      0.00000
    390       3.9239      0.00000
    391       4.3472      0.00000
    392       4.4518      0.00000
    393       4.5831      0.00000
    394       4.7509      0.00000
    395       5.0424      0.00000
    396       5.0923      0.00000
    397       5.1350      0.00000
    398       5.2081      0.00000
    399       5.4220      0.00000
    400       5.5084      0.00000
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    402       5.5947      0.00000
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    405       5.7113      0.00000
    406       5.7746      0.00000
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    408       5.9019      0.00000
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    410       6.0223      0.00000
    411       6.0485      0.00000
    412       6.1326      0.00000
    413       6.1680      0.00000
    414       6.1711      0.00000
    415       6.2388      0.00000
    416       6.2548      0.00000
    417       6.2933      0.00000
    418       6.3448      0.00000
    419       6.3823      0.00000
    420       6.4221      0.00000
    421       6.4428      0.00000
    422       6.5414      0.00000
    423       6.5801      0.00000
    424       6.6527      0.00000
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    426       6.7223      0.00000
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    447       7.5190      0.00000
    448       7.5377      0.00000
    449       7.5607      0.00000
    450       7.5822      0.00000
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    452       7.6585      0.00000
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    454       7.7323      0.00000
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    477       8.4058      0.00000
    478       8.4336      0.00000
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    481       8.5287      0.00000
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    520       9.8307      0.00000
 Fermi energy:        -1.1175271200

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9670      1.00000
      2    -140.7293      1.00000
      3    -139.7050      1.00000
      4    -138.0959      1.00000
      5    -137.6351      1.00000
      6    -136.7545      1.00000
      7    -136.5178      1.00000
      8    -136.5089      1.00000
      9    -118.2337      1.00000
     10    -106.9133      1.00000
     11    -106.7598      1.00000
     12    -106.4257      1.00000
     13    -106.3565      1.00000
     14    -106.1781      1.00000
     15    -106.1229      1.00000
     16    -106.1103      1.00000
     17    -106.1050      1.00000
     18    -106.0116      1.00000
     19    -105.3647      1.00000
     20    -105.2083      1.00000
     21    -105.0143      1.00000
     22    -104.7734      1.00000
     23    -104.7091      1.00000
     24     -95.2015      1.00000
     25     -95.1897      1.00000
     26     -95.1675      1.00000
     27     -94.9712      1.00000
     28     -94.9440      1.00000
     29     -94.9305      1.00000
     30     -93.9730      1.00000
     31     -93.9358      1.00000
     32     -93.8277      1.00000
     33     -92.3832      1.00000
     34     -92.2761      1.00000
     35     -92.2706      1.00000
     36     -91.9333      1.00000
     37     -91.8184      1.00000
     38     -91.7990      1.00000
     39     -90.9800      1.00000
     40     -90.9679      1.00000
     41     -90.9538      1.00000
     42     -90.7642      1.00000
     43     -90.7338      1.00000
     44     -90.7311      1.00000
     45     -90.7258      1.00000
     46     -90.7071      1.00000
     47     -90.7019      1.00000
     48     -74.6507      1.00000
     49     -74.2113      1.00000
     50     -73.4171      1.00000
     51     -66.6886      1.00000
     52     -66.6289      1.00000
     53     -66.6074      1.00000
     54     -66.5224      1.00000
     55     -66.4917      1.00000
     56     -66.4487      1.00000
     57     -66.1909      1.00000
     58     -66.1633      1.00000
     59     -66.1463      1.00000
     60     -66.1067      1.00000
     61     -66.0720      1.00000
     62     -66.0368      1.00000
     63     -65.9347      1.00000
     64     -65.9161      1.00000
     65     -65.8913      1.00000
     66     -65.8759      1.00000
     67     -65.8649      1.00000
     68     -65.8600      1.00000
     69     -65.8580      1.00000
     70     -65.8574      1.00000
     71     -65.8463      1.00000
     72     -65.8023      1.00000
     73     -65.7970      1.00000
     74     -65.7808      1.00000
     75     -65.7772      1.00000
     76     -65.7478      1.00000
     77     -65.6913      1.00000
     78     -65.1142      1.00000
     79     -65.0952      1.00000
     80     -65.0670      1.00000
     81     -64.9858      1.00000
     82     -64.9485      1.00000
     83     -64.8757      1.00000
     84     -64.7906      1.00000
     85     -64.7397      1.00000
     86     -64.6945      1.00000
     87     -64.5459      1.00000
     88     -64.5043      1.00000
     89     -64.4621      1.00000
     90     -64.4543      1.00000
     91     -64.4513      1.00000
     92     -64.3968      1.00000
     93     -26.1203      1.00000
     94     -25.8626      1.00000
     95     -25.4098      1.00000
     96     -25.3329      1.00000
     97     -25.1215      1.00000
     98     -24.9814      1.00000
     99     -24.9438      1.00000
    100     -24.7872      1.00000
    101     -24.6748      1.00000
    102     -24.5230      1.00000
    103     -24.1704      1.00000
    104     -24.1121      1.00000
    105     -23.8558      1.00000
    106     -23.7429      1.00000
    107     -23.7039      1.00000
    108     -23.4032      1.00000
    109     -23.3738      1.00000
    110     -23.2490      1.00000
    111     -23.1537      1.00000
    112     -23.1176      1.00000
    113     -23.0685      1.00000
    114     -23.0478      1.00000
    115     -23.0087      1.00000
    116     -22.9846      1.00000
    117     -22.8830      1.00000
    118     -22.8637      1.00000
    119     -22.7229      1.00000
    120     -22.6909      1.00000
    121     -22.6666      1.00000
    122     -22.5800      1.00000
    123     -22.4392      1.00000
    124     -22.4133      1.00000
    125     -22.3476      1.00000
    126     -22.2908      1.00000
    127     -22.2152      1.00000
    128     -22.1890      1.00000
    129     -22.0933      1.00000
    130     -22.0744      1.00000
    131     -22.0523      1.00000
    132     -21.9735      1.00000
    133     -21.9362      1.00000
    134     -21.8670      1.00000
    135     -21.7508      1.00000
    136     -21.7117      1.00000
    137     -21.6732      1.00000
    138     -21.4339      1.00000
    139     -21.3729      1.00000
    140     -21.3269      1.00000
    141     -21.2432      1.00000
    142     -21.1952      1.00000
    143     -21.0496      1.00000
    144     -20.9383      1.00000
    145     -20.8605      1.00000
    146     -20.8106      1.00000
    147     -20.7094      1.00000
    148     -20.6144      1.00000
    149     -20.4397      1.00000
    150     -20.3115      1.00000
    151     -20.2236      1.00000
    152     -20.0754      1.00000
    153     -19.8215      1.00000
    154     -19.7525      1.00000
    155     -19.5043      1.00000
    156     -19.3739      1.00000
    157     -19.2349      1.00000
    158     -19.2181      1.00000
    159     -19.1517      1.00000
    160     -18.9784      1.00000
    161     -18.9530      1.00000
    162     -18.8818      1.00000
    163     -18.8029      1.00000
    164     -18.7351      1.00000
    165     -14.4800      1.00000
    166     -14.3038      1.00000
    167     -13.7603      1.00000
    168     -13.2504      1.00000
    169     -12.9341      1.00000
    170     -12.7226      1.00000
    171     -12.6527      1.00000
    172     -12.5528      1.00000
    173     -12.2198      1.00000
    174     -12.0806      1.00000
    175     -11.6150      1.00000
    176     -11.4390      1.00000
    177     -11.3591      1.00000
    178     -11.0642      1.00000
    179     -10.9587      1.00000
    180     -10.8232      1.00000
    181     -10.7420      1.00000
    182     -10.5534      1.00000
    183     -10.4907      1.00000
    184     -10.4259      1.00000
    185     -10.3501      1.00000
    186     -10.3053      1.00000
    187     -10.2444      1.00000
    188     -10.1379      1.00000
    189     -10.0524      1.00000
    190      -9.8913      1.00000
    191      -9.8452      1.00000
    192      -9.7082      1.00000
    193      -9.6314      1.00000
    194      -9.6056      1.00000
    195      -9.4583      1.00000
    196      -9.4107      1.00000
    197      -9.2874      1.00000
    198      -9.2424      1.00000
    199      -9.1418      1.00000
    200      -9.0757      1.00000
    201      -8.9847      1.00000
    202      -8.9554      1.00000
    203      -8.8977      1.00000
    204      -8.8039      1.00000
    205      -8.7666      1.00000
    206      -8.6892      1.00000
    207      -8.6529      1.00000
    208      -8.6272      1.00000
    209      -8.5282      1.00000
    210      -8.5002      1.00000
    211      -8.4753      1.00000
    212      -8.4351      1.00000
    213      -8.3110      1.00000
    214      -8.2414      1.00000
    215      -8.1369      1.00000
    216      -7.9582      1.00000
    217      -7.9439      1.00000
    218      -7.8895      1.00000
    219      -7.8801      1.00000
    220      -7.8423      1.00000
    221      -7.7248      1.00000
    222      -7.6926      1.00000
    223      -7.6753      1.00000
    224      -7.5925      1.00000
    225      -7.5623      1.00000
    226      -7.5279      1.00000
    227      -7.5113      1.00000
    228      -7.4633      1.00000
    229      -7.4221      1.00000
    230      -7.3772      1.00000
    231      -7.3102      1.00000
    232      -7.2795      1.00000
    233      -7.2306      1.00000
    234      -7.1841      1.00000
    235      -7.0642      1.00000
    236      -6.9564      1.00000
    237      -6.9347      1.00000
    238      -6.8522      1.00000
    239      -6.8463      1.00000
    240      -6.7704      1.00000
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    242      -6.6283      1.00000
    243      -6.5461      1.00000
    244      -6.5115      1.00000
    245      -6.4528      1.00000
    246      -6.4286      1.00000
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    250      -6.2735      1.00000
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    252      -6.1723      1.00000
    253      -6.1412      1.00000
    254      -6.1228      1.00000
    255      -6.1123      1.00000
    256      -6.0921      1.00000
    257      -6.0776      1.00000
    258      -6.0458      1.00000
    259      -5.9774      1.00000
    260      -5.9365      1.00000
    261      -5.9080      1.00000
    262      -5.8849      1.00000
    263      -5.8481      1.00000
    264      -5.8239      1.00000
    265      -5.8063      1.00000
    266      -5.7991      1.00000
    267      -5.7736      1.00000
    268      -5.7595      1.00000
    269      -5.7386      1.00000
    270      -5.7281      1.00000
    271      -5.6620      1.00000
    272      -5.6394      1.00000
    273      -5.6189      1.00000
    274      -5.6099      1.00000
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    276      -5.5420      1.00000
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    278      -5.5210      1.00000
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    280      -5.4703      1.00000
    281      -5.4491      1.00000
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    289      -5.2333      1.00000
    290      -5.2170      1.00000
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    292      -5.1453      1.00000
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    294      -5.0940      1.00000
    295      -5.0790      1.00000
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    297      -4.9399      1.00000
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    299      -4.8585      1.00000
    300      -4.8453      1.00000
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    327      -3.9751      1.00000
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    469       8.1607      0.00000
    470       8.1981      0.00000
    471       8.2363      0.00000
    472       8.2539      0.00000
    473       8.2875      0.00000
    474       8.3027      0.00000
    475       8.3099      0.00000
    476       8.3972      0.00000
    477       8.4039      0.00000
    478       8.4293      0.00000
    479       8.4754      0.00000
    480       8.4939      0.00000
    481       8.5260      0.00000
    482       8.5615      0.00000
    483       8.5904      0.00000
    484       8.6100      0.00000
    485       8.6317      0.00000
    486       8.7133      0.00000
    487       8.7208      0.00000
    488       8.7502      0.00000
    489       8.8082      0.00000
    490       8.8230      0.00000
    491       8.8617      0.00000
    492       8.8716      0.00000
    493       8.9195      0.00000
    494       8.9328      0.00000
    495       8.9706      0.00000
    496       9.0057      0.00000
    497       9.0289      0.00000
    498       9.0783      0.00000
    499       9.0967      0.00000
    500       9.1132      0.00000
    501       9.1499      0.00000
    502       9.1970      0.00000
    503       9.2129      0.00000
    504       9.2435      0.00000
    505       9.2558      0.00000
    506       9.2965      0.00000
    507       9.3257      0.00000
    508       9.3672      0.00000
    509       9.4466      0.00000
    510       9.4500      0.00000
    511       9.4936      0.00000
    512       9.5084      0.00000
    513       9.5506      0.00000
    514       9.5980      0.00000
    515       9.6144      0.00000
    516       9.6550      0.00000
    517       9.6723      0.00000
    518       9.7389      0.00000
    519       9.7939      0.00000
    520       9.8258      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
-79.689  16.714 -16.696   0.112  -0.102   0.001   0.098  -0.089
 16.714   3.730  -6.571  -0.017   0.023   0.003  -0.015   0.021
-16.696  -6.571  15.588   0.031  -0.030   0.002   0.017  -0.018
  0.112  -0.017   0.031 -75.412  -0.025  -0.020 -65.716  -0.023
 -0.102   0.023  -0.030  -0.025 -75.400   0.020  -0.023 -65.702
  0.001   0.003   0.002  -0.020   0.020 -75.420  -0.027   0.016
  0.098  -0.015   0.017 -65.716  -0.023  -0.027 -57.319  -0.020
 -0.089   0.021  -0.018  -0.023 -65.702   0.016  -0.020 -57.306
  0.001   0.002  -0.001  -0.027   0.016 -65.725  -0.030   0.013
  0.068  -0.012  -0.015   7.223  -0.000   0.072   3.862   0.001
 -0.085  -0.005   0.024  -0.000   7.190   0.011   0.001   3.825
 -0.010  -0.009   0.001   0.072   0.011   7.242   0.084   0.011
 -0.042  -0.034   0.021   0.004   0.010   0.079   0.003   0.008
 -0.036   0.006  -0.006  -0.099   0.103   0.010  -0.085   0.088
  0.023   0.005  -0.001  -0.036  -0.090  -0.012  -0.033  -0.076
  0.024  -0.010   0.010   0.010  -0.021  -0.087   0.008  -0.018
 -0.008  -0.004   0.003  -0.087   0.006  -0.004  -0.076   0.005
 -0.055   0.026   0.197   0.004  -0.011  -0.060   0.002  -0.008
  0.011   0.005   0.068   0.076  -0.082  -0.011   0.069  -0.071
  0.016  -0.012  -0.096   0.023   0.082   0.009   0.023   0.072
 -0.015  -0.000  -0.036  -0.011   0.021   0.070  -0.008   0.017
 -0.006   0.004   0.031   0.062  -0.003   0.001   0.056  -0.003
  0.124   0.057  -0.079  -0.007   0.012   0.035  -0.009   0.012
  0.007   0.002  -0.043  -0.050   0.062   0.012  -0.043   0.053
 -0.045  -0.016   0.056  -0.003  -0.064  -0.010  -0.000  -0.058
  0.011   0.003   0.021   0.012  -0.019  -0.046   0.012  -0.017
  0.016   0.007  -0.013  -0.033   0.002   0.006  -0.025   0.001
 -0.002   0.000   0.005   0.004   0.010  -0.017   0.004   0.007
 -0.001  -0.001   0.009  -0.021  -0.091   0.030  -0.018  -0.065
  0.000  -0.002   0.005   0.052  -0.065  -0.044   0.037  -0.046
  0.005  -0.001  -0.016  -0.050  -0.044   0.046  -0.041  -0.039
 -0.002   0.001  -0.001  -0.044   0.053   0.024  -0.036   0.038
  0.003  -0.001  -0.006  -0.006  -0.022  -0.016  -0.008  -0.016
 -0.003  -0.000   0.010   0.017   0.002  -0.004   0.007   0.001
  0.004   0.001  -0.000  -0.024  -0.030  -0.012  -0.020  -0.028
 -0.002   0.008  -0.004   0.062   0.248  -0.101   0.060   0.233
 -0.002   0.009  -0.016  -0.154   0.212   0.165  -0.141   0.189
 -0.010  -0.005  -0.000   0.169   0.160  -0.147   0.155   0.146
  0.006  -0.004   0.013   0.165  -0.177  -0.055   0.147  -0.158
 -0.005  -0.000  -0.004   0.027   0.067   0.054   0.026   0.061
  0.007   0.006  -0.002   0.010  -0.003   0.006  -0.001  -0.004
 pseudopotential strength for first ion, spin component:           2
-79.736  16.907 -16.839   0.099  -0.063   0.012   0.088  -0.057
 16.907   3.728  -6.520  -0.011   0.006  -0.002  -0.010   0.005
-16.839  -6.520  15.660   0.015   0.008   0.015   0.003   0.014
  0.099  -0.011   0.015 -76.014   0.159   0.330 -66.231   0.130
 -0.063   0.006   0.008   0.159 -76.443  -0.061   0.130 -66.592
  0.012  -0.002   0.015   0.330  -0.061 -75.895   0.275  -0.049
  0.088  -0.010   0.003 -66.231   0.130   0.275 -57.759   0.106
 -0.057   0.005   0.014   0.130 -66.592  -0.049   0.106 -58.063
  0.010  -0.002   0.010   0.275  -0.049 -66.132   0.230  -0.038
  0.047  -0.013  -0.004   6.831   0.111   0.198   3.531   0.104
 -0.032   0.001   0.014   0.111   6.601  -0.052   0.104   3.325
  0.007  -0.007  -0.008   0.198  -0.052   6.905   0.184  -0.050
  0.351  -0.087   0.068   0.002  -0.005   0.082   0.003  -0.004
  0.167  -0.050   0.066  -0.065   0.065  -0.005  -0.060   0.059
 -0.302   0.067  -0.065  -0.058  -0.068   0.005  -0.050  -0.060
 -0.064   0.024  -0.037  -0.005   0.009  -0.065  -0.004   0.005
  0.063  -0.016   0.017  -0.084  -0.000  -0.002  -0.075   0.001
 -0.371   0.046   0.075   0.003   0.008  -0.062   0.001   0.006
 -0.184   0.034   0.035   0.033  -0.035   0.008   0.033  -0.034
  0.297  -0.040  -0.018   0.048   0.053  -0.010   0.042   0.047
  0.080  -0.018  -0.031   0.008  -0.014   0.043   0.006  -0.011
 -0.067   0.010   0.012   0.057   0.005  -0.001   0.052   0.003
  0.359   0.037   0.053   0.001  -0.011   0.033  -0.002  -0.009
  0.183   0.009   0.025   0.006   0.004  -0.011   0.009  -0.000
 -0.270  -0.010  -0.056  -0.032  -0.021   0.010  -0.026  -0.019
 -0.084  -0.005  -0.011  -0.011   0.026  -0.010  -0.009   0.023
  0.065   0.005   0.008  -0.025  -0.008   0.008  -0.018  -0.008
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.002  -0.003
  0.002  -0.001  -0.011   0.012   0.026  -0.013   0.009   0.025
  0.004  -0.000  -0.017  -0.026   0.018   0.014  -0.024   0.018
  0.006   0.000  -0.017   0.019   0.005  -0.018   0.015   0.002
 -0.004  -0.000   0.014   0.014  -0.013  -0.016   0.011  -0.013
  0.004  -0.000  -0.013   0.005   0.007   0.008   0.002   0.007
 -0.003  -0.001   0.008  -0.002  -0.001  -0.002  -0.006  -0.001
  0.002   0.003   0.003  -0.015   0.019  -0.110  -0.012   0.016
  0.001  -0.002   0.011  -0.027  -0.219   0.014  -0.025  -0.178
  0.003  -0.006   0.007   0.182  -0.171  -0.056   0.152  -0.140
 -0.007  -0.007  -0.002  -0.058   0.035   0.070  -0.052   0.025
  0.001   0.006  -0.006  -0.056   0.119   0.142  -0.050   0.098
 -0.004  -0.004   0.003   0.033  -0.052  -0.006   0.023  -0.043
  0.004   0.005   0.008   0.105   0.009  -0.017   0.080   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001  -0.002  -0.000  -0.002   0.002   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001
 -0.004   0.831   0.002  -0.193   0.274   0.027   0.207  -0.293  -0.027  -0.005   0.008   0.001   0.237   0.030  -0.054  -0.001
  0.005   0.002   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.001
  0.001  -0.193  -0.001   3.201  -0.494  -0.601  -1.287   0.532   0.640   0.035  -0.013  -0.015   0.065  -0.005  -0.062  -0.073
 -0.002   0.274  -0.000  -0.494   3.737   0.346   0.532  -1.861  -0.375  -0.013   0.050   0.009   0.012  -0.015   0.072   0.040
 -0.000   0.027  -0.000  -0.601   0.346   2.912   0.639  -0.375  -0.978  -0.015   0.009   0.027   0.030  -0.039  -0.019  -0.009
 -0.002   0.207   0.001  -1.287   0.532   0.639   1.382  -0.572  -0.679  -0.035   0.014   0.017  -0.071   0.007   0.067   0.079
  0.002  -0.293  -0.000   0.532  -1.861  -0.375  -0.572   1.995   0.405   0.014  -0.051  -0.010  -0.013   0.014  -0.077  -0.042
  0.000  -0.027   0.000   0.640  -0.375  -0.978  -0.679   0.405   1.051   0.017  -0.010  -0.027  -0.033   0.041   0.022   0.011
 -0.000  -0.005  -0.000   0.035  -0.013  -0.015  -0.035   0.014   0.017   0.001  -0.000  -0.000   0.002  -0.002  -0.002  -0.002
 -0.000   0.008  -0.000  -0.013   0.050   0.009   0.014  -0.051  -0.010  -0.000   0.001   0.000   0.001   0.001   0.001   0.000
 -0.000   0.001  -0.000  -0.015   0.009   0.027   0.017  -0.010  -0.027  -0.000   0.000   0.001   0.001  -0.001  -0.001  -0.001
  0.002   0.237  -0.001   0.065   0.012   0.030  -0.071  -0.013  -0.033   0.002   0.001   0.001   1.998   0.016  -0.002  -0.014
  0.001   0.030  -0.001  -0.005  -0.015  -0.039   0.007   0.014   0.041  -0.002   0.001  -0.001   0.016   1.747   0.150   0.222
 -0.001  -0.054   0.001  -0.062   0.072  -0.019   0.067  -0.077   0.022  -0.002   0.001  -0.001  -0.002   0.150   1.948  -0.122
 -0.001  -0.001   0.001  -0.073   0.040  -0.009   0.079  -0.042   0.011  -0.002   0.000  -0.001  -0.014   0.222  -0.122   1.857
  0.000   0.030  -0.000  -0.062   0.021  -0.029   0.068  -0.023   0.032  -0.003   0.001  -0.001  -0.002  -0.022   0.014   0.021
  0.002  -0.070  -0.000  -0.011  -0.032  -0.001   0.012   0.035   0.002  -0.000  -0.001  -0.000  -0.038   0.006  -0.008  -0.003
  0.001  -0.061  -0.000   0.067  -0.076  -0.028  -0.073   0.083   0.031   0.002  -0.002  -0.001   0.007  -0.022  -0.014  -0.015
 -0.001   0.039   0.000  -0.025  -0.007   0.029   0.028   0.007  -0.031  -0.001  -0.000   0.001  -0.008  -0.013  -0.040   0.012
 -0.000   0.041   0.000  -0.022   0.022   0.019   0.025  -0.023  -0.020  -0.001   0.001   0.001  -0.004  -0.015   0.013  -0.036
  0.000  -0.016  -0.000   0.033  -0.026  -0.007  -0.036   0.029   0.008   0.001  -0.001  -0.000   0.002   0.001  -0.004  -0.005
 -0.000  -0.009  -0.000  -0.002  -0.004   0.000   0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.001
 -0.000  -0.007  -0.000   0.008  -0.010  -0.004  -0.009   0.011   0.004   0.000  -0.000  -0.000   0.001   0.004  -0.002  -0.003
  0.000   0.005   0.000  -0.003  -0.002   0.004   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.000  -0.002   0.001   0.002
  0.000   0.005   0.000  -0.003   0.002   0.002   0.003  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.003   0.002   0.002
 -0.000  -0.002  -0.000   0.004  -0.003  -0.001  -0.004   0.004   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.001  -0.005  -0.000  -0.005  -0.002   0.038   0.008   0.002  -0.027  -0.000  -0.000   0.001   0.004  -0.001  -0.001  -0.001
 -0.000   0.022   0.000  -0.027   0.093   0.022   0.029  -0.084  -0.021  -0.001   0.002   0.001   0.003  -0.002   0.006   0.002
 -0.000   0.028   0.000  -0.051   0.069   0.024   0.045  -0.064  -0.026  -0.001   0.002   0.001  -0.003  -0.004   0.002   0.008
 -0.001   0.009   0.000  -0.004  -0.001  -0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.000   0.003   0.007  -0.001
  0.001  -0.014  -0.000   0.020  -0.051  -0.040  -0.022   0.049   0.034   0.001  -0.001  -0.001   0.003   0.006   0.003   0.001
 -0.001   0.015   0.000  -0.030   0.022  -0.004   0.028  -0.021   0.003  -0.001   0.001  -0.000  -0.002  -0.002   0.003   0.008
  0.001   0.006   0.000  -0.048   0.012   0.023   0.039  -0.014  -0.023  -0.001   0.000   0.001   0.003  -0.003   0.001   0.002
  0.000  -0.000  -0.000   0.000  -0.000   0.007   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.002   0.010   0.003   0.002  -0.005  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.006   0.007   0.001   0.003  -0.004  -0.002  -0.000   0.000   0.000  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   0.000
  0.000  -0.001  -0.000   0.001  -0.004  -0.006  -0.002   0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000   0.001   0.000  -0.003   0.002  -0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.008   0.001   0.002   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.001  -0.040   0.001   0.041  -0.031  -0.023  -0.044   0.033   0.024   0.001  -0.001  -0.001   0.024  -0.117   0.056   0.095
 -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   0.001  -0.000  -0.000
  0.000   0.041  -0.000  -0.038   0.033   0.020   0.036  -0.031  -0.020  -0.002   0.002   0.001  -0.007   0.096  -0.057  -0.075
  0.001  -0.031   0.000   0.033  -0.038  -0.020  -0.031   0.029   0.018   0.002  -0.003  -0.001   0.004  -0.098   0.051   0.078
 -0.000  -0.023   0.000   0.020  -0.020  -0.018  -0.021   0.018   0.015   0.001  -0.001  -0.001   0.013  -0.057   0.031   0.046
 -0.000  -0.044   0.000   0.036  -0.031  -0.021  -0.032   0.028   0.021   0.001  -0.001  -0.001   0.008  -0.104   0.061   0.081
 -0.001   0.033  -0.000  -0.031   0.029   0.018   0.028  -0.018  -0.016  -0.001   0.001   0.001  -0.004   0.105  -0.055  -0.084
  0.000   0.024  -0.000  -0.020   0.018   0.015   0.021  -0.016  -0.011  -0.001   0.001   0.001  -0.014   0.062  -0.034  -0.050
 -0.000   0.001  -0.000  -0.002   0.002   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.002  -0.003
  0.000  -0.001   0.000   0.002  -0.003  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.004   0.002   0.003
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.002
  0.000   0.024   0.000  -0.007   0.004   0.013   0.008  -0.004  -0.014  -0.000  -0.000   0.000  -0.008   0.033  -0.016  -0.027
 -0.000  -0.117   0.001   0.096  -0.098  -0.057  -0.104   0.105   0.062   0.003  -0.004  -0.002   0.033  -0.278   0.147   0.220
  0.000   0.056  -0.000  -0.057   0.051   0.031   0.061  -0.055  -0.034  -0.002   0.002   0.001  -0.016   0.147  -0.078  -0.117
  0.000   0.095  -0.000  -0.075   0.078   0.046   0.081  -0.084  -0.050  -0.003   0.003   0.002  -0.027   0.220  -0.117  -0.176
 -0.000  -0.008   0.000   0.004  -0.008  -0.006  -0.005   0.009   0.006   0.000  -0.000  -0.000   0.002  -0.020   0.011   0.016
 -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.006  -0.003  -0.001   0.003
 -0.001   0.015  -0.000  -0.012   0.012   0.007   0.012  -0.012  -0.007  -0.000   0.000   0.000  -0.004   0.044  -0.022  -0.031
  0.001  -0.008   0.000   0.006  -0.006  -0.004  -0.006   0.006   0.004   0.000  -0.000  -0.000  -0.000  -0.022   0.015   0.018
  0.000  -0.012   0.000   0.009  -0.009  -0.006  -0.009   0.010   0.006   0.000  -0.000  -0.000   0.003  -0.031   0.018   0.029
 -0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.004  -0.002  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -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  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.001  -0.001   0.000   0.003  -0.002  -0.004  -0.001  -0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.002   0.001   0.002
  0.001  -0.000   0.000   0.003  -0.004   0.000   0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.005   0.003   0.002
  0.000   0.001   0.000   0.002   0.005  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.002   0.002  -0.003  -0.001
 -0.001  -0.001  -0.000   0.001   0.002   0.003  -0.002   0.002   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.001
  0.000  -0.001   0.000   0.004  -0.001   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.005   0.002   0.001
 -0.000  -0.001   0.000   0.003  -0.001  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.004   0.001   0.003
 -0.000  -0.000   0.000  -0.000   0.000  -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  -0.004  -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   0.000   0.003  -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   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.003   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0078: real time      0.0078
    FORNL :  cpu time      0.2569: real time      0.2575
    STRESS:  cpu time      2.5588: real time      2.5653
    FORCOR:  cpu time      0.4138: real time      0.4147
    OFIELD:  cpu time      0.0001: real time      0.0001

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z  1013.80848  1013.80848  1013.80848
  Ewald    -378.70671  -964.05452 -3993.88346 -1172.49916    36.85725 -1603.64925
  Hartree 22711.11744 22109.34685 19537.16758 -1083.56711   108.46467 -1712.88408
  E(xc)   -4576.20366 -4576.57373 -4575.12946    -0.37243     0.50005    -0.44851
  Local  -37744.99364-36547.86763-30951.88377  2244.29466  -155.71162  3326.79018
  n-local   458.56365   448.82279   435.62313     9.90078    -5.51958     4.06675
  augment  3756.25561  3753.13485  3751.67835     4.24708     3.30511    -2.70950
  Kinetic 14759.45222 14762.67065 14781.86633    -1.95984    12.10795   -10.92977
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.70663    -0.71227    -0.75283     0.04397     0.00385     0.23582
  in kB      -0.50143    -0.50543    -0.53421     0.03120     0.00273     0.16734
  external pressure =       -0.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2257.86
      direct lattice vectors                 reciprocal lattice vectors
    13.676705366  0.294137401  0.171073830     0.072247007  0.040812139 -0.000616144
    -6.584549850 11.653880432 -0.152940531    -0.001831092  0.084781860  0.000618364
     0.174926820 -0.098322448 13.998658951    -0.000902917  0.000427519  0.071449700

  length of vectors
    13.680937568 13.386284647 14.000097111     0.082979759  0.084803886  0.071456684


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.873E+03 0.473E+03 0.691E+02   -.876E+03 -.466E+03 -.810E+02   0.343E+01 -.722E+01 0.118E+02
   -.188E+02 0.275E+03 0.223E+03   0.128E+02 -.274E+03 -.221E+03   0.608E+01 -.164E+01 -.165E+01
   -.287E+02 -.243E+03 -.143E+03   0.286E+02 0.254E+03 0.145E+03   0.965E-01 -.115E+02 -.224E+01
   -.186E+03 -.284E+03 0.158E+03   0.186E+03 0.286E+03 -.159E+03   -.633E+00 -.171E+01 0.680E+00
   -.341E+03 0.847E+02 -.108E+04   0.347E+03 -.767E+02 0.111E+04   -.668E+01 -.801E+01 -.339E+02
   -.544E+02 -.293E+03 -.234E+03   0.525E+02 0.292E+03 0.236E+03   0.195E+01 0.293E+00 -.225E+01
   -.267E+03 -.191E+03 0.241E+03   0.268E+03 0.191E+03 -.242E+03   -.163E+01 -.152E+00 0.116E+01
   0.850E+01 0.372E+03 0.337E+03   -.166E+02 -.364E+03 -.326E+03   0.809E+01 -.817E+01 -.110E+02
   0.296E+02 0.341E+03 0.210E+03   -.286E+02 -.339E+03 -.209E+03   -.979E+00 -.179E+01 -.109E+01
   -.179E+03 -.169E+03 0.997E+02   0.179E+03 0.162E+03 -.104E+03   -.349E+00 0.632E+01 0.410E+01
   0.569E+02 0.299E+03 0.153E+03   -.448E+02 -.299E+03 -.153E+03   -.122E+02 0.180E+00 0.620E+00
   -.221E+03 -.628E+02 -.268E+03   0.227E+03 0.546E+02 0.267E+03   -.627E+01 0.813E+01 0.921E+00
   0.193E+02 -.262E+03 -.113E+03   -.234E+02 0.262E+03 0.113E+03   0.412E+01 0.630E+00 -.580E-01
   0.252E+03 -.349E+02 0.278E+03   -.253E+03 0.370E+02 -.270E+03   0.945E+00 -.214E+01 -.743E+01
   -.257E+03 -.144E+03 0.165E+03   0.257E+03 0.143E+03 -.174E+03   0.384E+00 0.590E+00 0.895E+01
   -.745E+02 0.313E+03 0.355E+03   0.777E+02 -.317E+03 -.359E+03   -.321E+01 0.428E+01 0.461E+01
   -.177E+03 0.178E+02 -.311E+03   0.177E+03 -.216E+02 0.312E+03   -.524E+00 0.378E+01 -.930E+00
   -.310E+03 0.165E+03 -.261E+03   0.311E+03 -.169E+03 0.252E+03   -.123E+01 0.426E+01 0.922E+01
   0.237E+03 -.387E+02 0.288E+03   -.237E+03 0.418E+02 -.275E+03   0.414E+00 -.308E+01 -.123E+02
   0.303E+03 -.167E+03 0.134E+03   -.294E+03 0.164E+03 -.143E+03   -.857E+01 0.359E+01 0.873E+01
   -.279E+02 -.300E+03 -.230E+03   0.176E+02 0.302E+03 0.231E+03   0.103E+02 -.167E+01 -.156E+01
   0.199E+03 0.162E+03 -.150E+03   -.200E+03 -.155E+03 0.155E+03   0.122E+01 -.667E+01 -.454E+01
   0.146E+02 -.341E+03 -.317E+03   -.153E+02 0.338E+03 0.305E+03   0.679E+00 0.274E+01 0.120E+02
   0.136E+03 0.517E+02 -.910E+02   -.138E+03 -.507E+02 0.964E+02   0.269E+01 -.871E+00 -.556E+01
   -.102E+02 0.170E+03 -.989E+02   0.131E+02 -.175E+03 0.982E+02   -.298E+01 0.426E+01 0.714E+00
   -.564E+02 -.162E+03 -.706E+02   0.607E+02 0.163E+03 0.675E+02   -.458E+01 -.520E+00 0.323E+01
   0.849E+02 -.123E+03 0.114E+03   -.890E+02 0.126E+03 -.111E+03   0.426E+01 -.284E+01 -.366E+01
   0.863E+02 -.141E+03 0.169E+03   -.882E+02 0.141E+03 -.169E+03   0.207E+01 -.542E+00 -.445E+00
   -.779E+02 0.530E+02 -.119E+03   0.782E+02 -.517E+02 0.126E+03   -.305E+00 -.143E+01 -.671E+01
   -.917E+02 0.131E+03 -.114E+03   0.877E+02 -.129E+03 0.109E+03   0.427E+01 -.195E+01 0.553E+01
   -.748E+02 0.106E+03 -.987E+02   0.739E+02 -.106E+03 0.973E+02   0.972E+00 0.964E-01 0.144E+01
   0.784E+02 0.898E+02 0.906E+02   -.767E+02 -.911E+02 -.856E+02   -.174E+01 0.132E+01 -.530E+01
   -.115E+03 -.730E+02 0.929E+02   0.112E+03 0.767E+02 -.905E+02   0.319E+01 -.392E+01 -.254E+01
   -.102E+03 -.152E+02 0.100E+03   0.104E+03 0.130E+02 -.989E+02   -.139E+01 0.230E+01 -.146E+01
   0.137E+03 0.214E+01 -.969E+02   -.132E+03 -.750E+01 0.959E+02   -.588E+01 0.562E+01 0.101E+01
   0.610E+02 -.693E+02 0.937E+02   -.595E+02 0.693E+02 -.100E+03   -.157E+01 -.194E-01 0.660E+01
   0.950E+02 0.101E+03 -.513E+02   -.928E+02 -.972E+02 0.530E+02   -.238E+01 -.445E+01 -.168E+01
   -.134E+03 0.228E+03 -.127E+03   0.173E+03 -.227E+03 0.128E+03   -.393E+02 -.133E+01 -.111E+01
   -.227E+03 0.217E+03 -.101E+03   0.246E+03 -.234E+03 0.967E+02   -.189E+02 0.174E+02 0.389E+01
   0.973E+02 -.129E+03 -.331E+03   -.805E+02 0.139E+03 0.357E+03   -.168E+02 -.985E+01 -.265E+02
   -.556E+02 -.240E+03 0.354E+03   0.712E+02 0.245E+03 -.379E+03   -.157E+02 -.434E+01 0.253E+02
   0.255E+03 -.446E+02 0.344E+03   -.270E+03 0.643E+02 -.370E+03   0.143E+02 -.198E+02 0.265E+02
   -.409E+02 -.529E+02 -.258E+03   0.671E+02 0.678E+02 0.272E+03   -.263E+02 -.150E+02 -.136E+02
   -.778E+02 -.998E+02 0.284E+03   0.986E+02 0.804E+02 -.301E+03   -.208E+02 0.195E+02 0.173E+02
   0.777E+02 -.164E+03 -.172E+03   -.493E+02 0.184E+03 0.173E+03   -.285E+02 -.200E+02 -.116E+01
   0.256E+03 -.220E+03 0.146E+03   -.276E+03 0.238E+03 -.146E+03   0.203E+02 -.182E+02 -.195E+00
   0.167E+03 -.172E+03 0.102E+03   -.181E+03 0.194E+03 -.974E+02   0.140E+02 -.215E+02 -.413E+01
   -.248E+03 -.974E+02 -.470E+02   0.249E+03 0.692E+02 0.347E+02   -.109E+01 0.283E+02 0.124E+02
   -.102E+03 -.116E+03 0.366E+03   0.123E+03 0.105E+03 -.379E+03   -.209E+02 0.111E+02 0.129E+02
   0.682E+02 0.831E+02 -.324E+03   -.867E+02 -.648E+02 0.346E+03   0.185E+02 -.184E+02 -.213E+02
   -.647E+02 0.113E+03 0.270E+03   0.413E+02 -.129E+03 -.287E+03   0.235E+02 0.156E+02 0.168E+02
   0.891E+02 0.128E+03 -.395E+03   -.109E+03 -.116E+03 0.424E+03   0.203E+02 -.120E+02 -.292E+02
   -.630E+02 0.109E+03 0.199E+03   0.420E+02 -.116E+03 -.208E+03   0.210E+02 0.698E+01 0.832E+01
   0.111E+03 0.124E+03 -.304E+03   -.129E+03 -.108E+03 0.327E+03   0.184E+02 -.157E+02 -.226E+02
   0.101E+03 0.147E+03 0.442E+03   -.106E+03 -.157E+03 -.466E+03   0.489E+01 0.941E+01 0.242E+02
   -.128E+03 -.553E+02 -.203E+03   0.124E+03 0.522E+02 0.223E+03   0.362E+01 0.306E+01 -.207E+02
   -.735E+02 -.126E+03 -.172E+03   0.689E+02 0.126E+03 0.184E+03   0.458E+01 -.218E+00 -.122E+02
   0.369E+03 0.970E+02 0.171E+03   -.393E+03 -.126E+03 -.178E+03   0.245E+02 0.289E+02 0.706E+01
   -.463E+02 0.484E+03 0.137E+02   0.622E+02 -.512E+03 -.547E+01   -.159E+02 0.282E+02 -.823E+01
   -.340E+03 -.231E+03 -.493E+01   0.348E+03 0.246E+03 0.178E+02   -.813E+01 -.149E+02 -.129E+02
   0.254E+03 0.149E+03 0.146E+03   -.273E+03 -.179E+03 -.151E+03   0.190E+02 0.299E+02 0.459E+01
   -.177E+03 0.300E+03 0.473E+02   0.211E+03 -.314E+03 -.450E+02   -.349E+02 0.140E+02 -.233E+01
   0.334E+03 -.174E+03 -.137E+03   -.355E+03 0.164E+03 0.165E+03   0.208E+02 0.101E+02 -.287E+02
   -.923E+02 0.421E+03 -.263E+02   0.116E+03 -.438E+03 0.427E+02   -.234E+02 0.177E+02 -.165E+02
   0.702E+02 -.405E+03 0.767E+02   -.930E+02 0.419E+03 -.100E+03   0.228E+02 -.138E+02 0.237E+02
   -.361E+03 0.130E+03 0.387E+02   0.388E+03 -.121E+03 -.587E+02   -.266E+02 -.924E+01 0.201E+02
   0.109E+03 -.424E+03 0.113E+03   -.133E+03 0.441E+03 -.136E+03   0.239E+02 -.172E+02 0.231E+02
   0.910E+02 -.367E+03 0.330E+02   -.119E+03 0.385E+03 -.478E+02   0.278E+02 -.189E+02 0.149E+02
   -.313E+03 -.306E+03 -.251E+03   0.326E+03 0.323E+03 0.268E+03   -.128E+02 -.170E+02 -.169E+02
   -.352E+03 0.339E+02 -.596E+02   0.376E+03 -.136E+02 0.506E+02   -.243E+02 -.203E+02 0.904E+01
   0.294E+03 0.147E+03 -.104E+03   -.277E+03 -.173E+03 0.907E+02   -.163E+02 0.260E+02 0.138E+02
   0.112E+03 0.182E+03 0.166E+03   -.113E+03 -.186E+03 -.177E+03   0.924E+00 0.373E+01 0.118E+02
   0.914E+02 0.194E+03 0.200E+03   -.115E+03 -.185E+03 -.201E+03   0.239E+02 -.930E+01 0.104E+01
   -.875E+02 -.262E+03 -.238E+03   0.974E+02 0.272E+03 0.247E+03   -.995E+01 -.994E+01 -.944E+01
   -.771E+02 -.340E+03 -.378E+03   0.788E+02 0.356E+03 0.396E+03   -.167E+01 -.161E+02 -.179E+02
   0.235E+03 0.176E+03 -.302E+03   -.265E+03 -.160E+03 0.323E+03   0.302E+02 -.159E+02 -.204E+02
   -.863E+02 0.218E+03 0.352E+03   0.768E+02 -.234E+03 -.382E+03   0.953E+01 0.156E+02 0.308E+02
   -.150E+03 -.289E+03 0.369E+03   0.167E+03 0.291E+03 -.399E+03   -.163E+02 -.165E+01 0.298E+02
   0.172E+02 0.355E+03 -.416E+03   -.376E+02 -.356E+03 0.434E+03   0.204E+02 0.162E+00 -.174E+02
   0.707E+02 0.400E+03 0.255E+03   -.726E+02 -.419E+03 -.265E+03   0.191E+01 0.193E+02 0.944E+01
   0.177E+03 0.105E+03 -.279E+03   -.193E+03 -.116E+03 0.311E+03   0.156E+02 0.101E+02 -.328E+02
   -.104E+03 -.885E+02 0.367E+03   0.122E+03 0.660E+02 -.394E+03   -.173E+02 0.226E+02 0.269E+02
   -.363E+03 -.102E+03 0.449E+03   0.383E+03 0.103E+03 -.473E+03   -.197E+02 -.499E+00 0.245E+02
   0.510E+01 -.263E+03 -.369E+03   0.172E+02 0.276E+03 0.397E+03   -.223E+02 -.130E+02 -.274E+02
   0.866E+02 0.332E+03 0.394E+03   -.953E+02 -.346E+03 -.411E+03   0.872E+01 0.150E+02 0.170E+02
   0.154E+03 -.397E+02 0.332E+03   -.143E+03 0.614E+02 -.349E+03   -.102E+02 -.218E+02 0.179E+02
   -.133E+03 -.180E+02 -.386E+03   0.125E+03 -.190E+01 0.410E+03   0.794E+01 0.200E+02 -.237E+02
   0.233E+03 -.116E+03 0.323E+03   -.229E+03 0.142E+03 -.340E+03   -.335E+01 -.258E+02 0.173E+02
   0.799E+02 0.564E+02 0.314E+03   -.612E+02 -.373E+02 -.328E+03   -.188E+02 -.192E+02 0.146E+02
   -.984E+02 -.161E+02 -.337E+03   0.850E+02 -.308E+01 0.357E+03   0.134E+02 0.193E+02 -.196E+02
   -.239E+03 0.109E+03 -.297E+03   0.238E+03 -.135E+03 0.312E+03   0.123E+01 0.259E+02 -.146E+02
   0.345E+03 -.345E+03 0.136E+03   -.365E+03 0.362E+03 -.145E+03   0.203E+02 -.170E+02 0.885E+01
   0.201E+03 -.405E+03 0.611E+02   -.210E+03 0.427E+03 -.640E+02   0.922E+01 -.217E+02 0.289E+01
   0.744E+02 0.157E+03 -.183E+03   -.662E+02 -.155E+03 0.179E+03   -.831E+01 -.177E+01 0.403E+01
   -.192E+03 -.339E+02 -.224E+03   0.195E+03 0.319E+02 0.219E+03   -.262E+01 0.201E+01 0.478E+01
   -.265E+02 0.306E+03 0.444E+02   0.177E+02 -.298E+03 -.694E+02   0.881E+01 -.780E+01 0.251E+02
   0.293E+03 0.216E+03 -.900E+02   -.314E+03 -.231E+03 0.694E+02   0.214E+02 0.147E+02 0.207E+02
   -.329E+03 -.325E+02 -.574E+02   0.347E+03 0.386E+02 0.327E+02   -.176E+02 -.613E+01 0.247E+02
   -.358E+03 -.285E+02 -.262E+02   0.376E+03 0.407E+02 -.282E+01   -.182E+02 -.122E+02 0.291E+02
   0.119E+03 -.264E+03 -.375E+02   -.128E+03 0.274E+03 0.108E+02   0.956E+01 -.100E+02 0.267E+02
   0.338E+03 0.132E+02 0.441E+02   -.356E+03 -.234E+02 -.168E+02   0.184E+02 0.102E+02 -.274E+02
   -.218E+02 0.123E+03 0.485E+01   0.192E+02 -.123E+03 0.227E+02   0.264E+01 -.729E+00 -.277E+02
   0.460E+03 -.310E+03 0.186E+03   -.487E+03 0.324E+03 -.162E+03   0.269E+02 -.144E+02 -.245E+02
   0.297E+03 0.470E+02 0.866E+01   -.325E+03 -.598E+02 -.121E+02   0.278E+02 0.129E+02 0.347E+01
   -.324E+03 0.347E+03 -.107E+03   0.341E+03 -.363E+03 0.115E+03   -.169E+02 0.161E+02 -.847E+01
   -.207E+03 0.499E+03 -.345E+02   0.217E+03 -.525E+03 0.384E+02   -.100E+02 0.253E+02 -.380E+01
   -.212E+03 -.213E+03 0.683E+02   0.225E+03 0.217E+03 -.426E+02   -.131E+02 -.371E+01 -.257E+02
   -.255E+03 -.195E+03 0.103E+03   0.274E+03 0.206E+03 -.812E+02   -.193E+02 -.113E+02 -.218E+02
   0.211E+02 -.372E+02 -.944E+02   -.296E+02 0.254E+02 0.977E+02   0.851E+01 0.119E+02 -.325E+01
 -----------------------------------------------------------------------------------------------
   -.498E+01 0.189E+02 -.264E+02   0.118E-11 0.600E-12 0.159E-11   0.510E+01 -.190E+02 0.265E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71957      3.26346      5.57550        -0.019587      0.021703     -0.021615
     -1.17967      5.09859      7.64087         0.019002      0.013312     -0.008233
     12.08050      2.98364      1.46910         0.024669     -0.001577      0.023284
      3.23956      7.71722      7.86331        -0.005899     -0.008899     -0.015425
      4.64625      4.03828      8.09044        -0.002042      0.010628      0.015141
     -1.14480     10.32370     10.73159        -0.022230     -0.015067      0.020474
      8.50044      6.75780      3.16706         0.005578      0.006462      0.005377
      8.37698      1.61424      3.24835         0.004831      0.002277      0.009508
      8.70787      9.10415     12.76465         0.028153     -0.007353     -0.033451
     -3.60186     11.40529     12.54149        -0.002258      0.016032     -0.013121
      5.63214      8.83810     12.58743        -0.027434      0.005375      0.012170
     -5.10939      9.11827      1.63640        -0.014111     -0.003314      0.011301
      1.58894      2.89823      1.34183         0.020710      0.000668     -0.030310
     12.33612      2.82486     12.48567         0.058348     -0.043233     -0.005581
      9.90276      4.27508      3.36195        -0.019808      0.010540      0.022352
      5.29153      1.65559      3.09290        -0.007323      0.022096     -0.021119
      1.66058      5.11766     10.99417        -0.013235     -0.031925     -0.040884
      8.71512      1.32243      6.19739        -0.019269      0.017513     -0.011652
     -1.10858     10.40751      7.68537        -0.007522      0.021891     -0.041247
      5.51696      6.80927      3.19008         0.003467     -0.017355      0.019790
      1.88357     10.51912     10.92316        -0.010419      0.006044     -0.000097
     -2.61715      7.78509     10.62731        -0.004886      0.017141     -0.037732
      8.64093      6.53706      6.34698         0.009305      0.017557     -0.017245
     -1.37382      5.03265     10.79306        -0.013752      0.122533      0.013128
      5.56181      1.47091      6.35604         0.043810     -0.081615      0.046351
      5.66130      6.41832      6.44105        -0.034464      0.016607     -0.016449
     -2.70052      7.68466      7.46768         0.035462      0.054031      0.058460
      3.63545      4.37791      2.85968         0.000157     -0.013954      0.020135
      3.25924      7.73857     11.05770         0.026558     -0.033768     -0.015858
     10.23986      4.06774      6.47904         0.006708     -0.013007     -0.030936
      2.95787      0.24811      1.82535        -0.002924     -0.001877     -0.008472
      1.76148      5.19885      7.75343         0.022362      0.018443      0.019066
      2.02148     10.38126      7.72922        -0.057680     -0.045409     -0.042434
      1.88374      2.46350     12.24238         0.002097     -0.013230     -0.018602
      5.35257      9.38877      1.65504         0.012791      0.025398     -0.025193
      4.31674     11.66265     12.27475         0.014990     -0.027849      0.016339
     10.68619      0.38365      1.44769        -0.062005     -0.015759      0.007276
     11.93610      1.23061      1.45014         0.008138      0.010454      0.007160
     -1.15862      8.69710     10.53161        -0.000626      0.008725      0.000237
     -0.00769      5.24935     11.44181        -0.010390     -0.008782     -0.007129
     -1.66769      6.52292      7.05495         0.014292     -0.004168     -0.005853
      2.11673      6.65054      7.29269         0.015818      0.000927      0.001422
      7.02101      1.76132      6.62360        -0.003884      0.010680     -0.003090
      5.12003     10.42254     11.99563        -0.026636      0.030400      0.004199
      6.77872      9.84989      1.71426        -0.027161     -0.005713     -0.003886
     -5.03870     10.44095     12.59078        -0.000526     -0.007381     -0.003915
      8.55352      3.17882      3.44246         0.011102     -0.002768      0.013352
      5.30049      4.91898      6.71690         0.012766      0.011040     -0.002762
      4.64172      3.22486      2.65547        -0.009222      0.008305      0.001659
      2.48080      8.95617     11.47827        -0.023154      0.016523      0.015417
      0.59503     10.04614      7.34799         0.068032      0.011953      0.009371
      9.31176      5.08772      7.13990         0.002414      0.008143      0.008328
      0.36449      2.35873     12.08666        -0.010529     -0.009982     -0.016483
      2.11797      1.48020      2.20382        -0.002072     -0.003648     -0.007037
      7.03126      6.54425      2.49875        -0.012147     -0.003904      0.008590
     11.17156      3.36479      2.67850        -0.000797      0.002481     -0.009184
     -2.26192     10.75062     11.76264        -0.002870     -0.018700     -0.014103
     -1.90137      3.64257     11.06856        -0.023103     -0.043129     -0.006093
     -2.05098      3.85244      7.09804         0.006285      0.011897      0.007067
      4.67625      7.26752      7.31836         0.018592     -0.010314      0.009136
      5.13071      0.06589      6.67152         0.024951      0.057804     -0.008099
      4.68469      7.75817     11.54614        -0.012568     -0.002530      0.006636
      4.93625      8.43163      2.74848         0.001220     -0.001665      0.011062
      4.26368      0.34115      2.63801        -0.003452      0.005014     -0.001422
     -3.91815      7.53468      6.57811        -0.028144     -0.016033     -0.029654
      2.38552      3.61895     11.35406        -0.015508     -0.013721      0.002517
      2.47056      4.29250      1.89581        -0.002617     -0.006975     -0.012776
      2.99475     11.71199     11.55604        -0.020819     -0.018310     -0.004074
      8.86439      8.32206      3.08712        -0.013503     -0.016020     -0.006733
      2.56581     11.60016      7.03152         0.015316      0.021998      0.018438
      2.83630      4.21728      7.26898        -0.013677      0.013759      0.008326
     -3.97817      8.29386     11.45396        -0.034373      0.012019      0.029244
      9.45257      0.98624      2.06239         0.041899     -0.018346     -0.016837
     -0.07685      3.01365      1.53126        -0.027039     -0.001667      0.001980
      0.28851     10.82553     11.27440         0.026736     -0.007337      0.025153
     -2.33184      6.11317     11.16948         0.058303     -0.090778     -0.013450
      0.38909      4.86382      7.11829        -0.004973      0.004844     -0.005901
      2.89657      9.15463      7.23099         0.009550      0.005367      0.013517
      4.66166      2.49430      7.18985         0.002879     -0.001080      0.011520
      7.25110      8.48519     12.45018        -0.000077     -0.003500     -0.002355
      4.40899     10.68461      2.00119         0.002938      0.005180      0.000663
      2.56480      1.20441     11.77745        -0.006553      0.012702      0.004561
      9.61609      5.76589      2.57327        -0.011770     -0.001160      0.000688
      7.01158      6.74531      7.02613         0.029203      0.003430      0.011034
      6.90756      1.25867      2.74116        -0.010077      0.004874      0.000090
     -1.98835      8.98494      7.15821        -0.020828     -0.039498      0.005435
      2.57091      6.47684     11.52231         0.023133      0.020977      0.011513
      4.31729      5.71092      2.61668        -0.005318      0.006467      0.014521
     11.69630      1.24006     12.15186        -0.016826     -0.002490     -0.009584
     -4.37217     10.64771      2.07407         0.003554      0.001575     -0.006113
      9.73492      2.65184      6.70491         0.013143      0.010837     -0.002460
     11.75060      3.29869     14.00927        -0.000518      0.003343     -0.015728
     -1.38317     10.97441      9.24526         0.015803      0.012375      0.030651
     -1.12077      5.09986      9.23369         0.004258      0.012112     -0.010625
      3.28142      7.69138      9.46657        -0.012023      0.001387      0.043791
      5.10523      1.86838      4.92635         0.004370      0.010605     -0.021773
      4.89031      8.93696      0.27697         0.009871      0.001361      0.003472
      3.28510      0.28551      0.33997        -0.004954     -0.004208      0.003098
     10.54651      4.41495      5.05555        -0.002578      0.002630      0.008168
      5.41559      6.74125      4.99827         0.005412      0.002126      0.017230
     -3.06146      7.47060      8.91014         0.020424      0.004928     -0.045601
      1.67433      5.20370      9.24100        -0.000773      0.003534     -0.013861
      3.06360      4.33000      4.29397        -0.008241     -0.025647     -0.022234
      3.87123     11.59140     13.82406         0.015066      0.007110      0.001993
     -4.66073      8.52135      0.09104        -0.001335     -0.005185      0.000344
      8.79261      0.81439      4.57932        -0.010221     -0.009105      0.015249
      2.25788     10.47651      9.20909        -0.014342     -0.012553      0.073051
      2.24666      2.79387     13.67517        -0.023831     -0.011562     -0.003754
      8.33300      6.29796      4.72529         0.002440     -0.003088      0.008190
 -----------------------------------------------------------------------------------
    total drift:                                0.118345     -0.013183      0.078939


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.19872823 eV

  energy  without entropy=    -1001.17878946  energy(sigma->0) =    -1001.18875885
 
 d Force = 0.1160093E-03[-0.140E-02, 0.163E-02]  d Energy =-0.5080839E-03 0.624E-03
 d Force = 0.5445253E+01[ 0.544E+01, 0.545E+01]  d Ewald  = 0.4801906E+01 0.643E+00


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


    POTLOK:  cpu time      2.3482: real time      2.3542


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


 stress matrix after NEB project (eV)
     -0.70663      0.04467      0.23582
      0.04397     -0.71227      0.00362
      0.23636      0.00385     -0.75283
  FORCES: max atom, RMS     0.124000    0.036813
  FORCE total and by dimension    0.384341    0.122533
  Stress total and by dimension    1.299555    0.752827
 Conjugate gradient step on ions:
 trial-energy change:    0.000508  1 .order    0.000008   -0.001734    0.001751
  (g-gl).g = 0.212E-02      g.g   = 0.206E-02  gl.gl    = 0.415E-02
 g(Force)  = 0.200E-02   g(Stress)= 0.649E-04 ortho     =-0.549E-04
 gamma     =   0.50946
 trial     =   0.85326
 opt step  =   0.26679  (harmonic =   0.42464) maximal distance =0.00050815
 next E    = -1001.199492   (d E  =  -0.00026)


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


    WAVPRE:  cpu time      0.0197: real time      0.0200
    FEWALD:  cpu time      0.0021: real time      0.0021
    GENKIN:  cpu time      0.0036: real time      0.0036

 real space projection operators:
  total allocation   :      42408.92 KBytes
  max/ min on nodes  :       1609.87        926.45

    ORTHCH:  cpu time      0.1768: real time      0.1772
    POTLOK:  cpu time      2.3884: real time      2.3943
    EDDIAG:  cpu time      0.5277: real time      0.5291
     LOOP+:  cpu time    395.1989: real time    396.2052


--------------------------------------- Ionic step        5  -------------------------------------------




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


    TRIAL :  cpu time      2.7501: real time      2.7571
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7579: real time      2.7649

 eigenvalue-minimisations  :  3140
 total energy-change (2. order) : 0.2451136E-03  (-0.3783785E-01)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771851 magnetization      -0.5517397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64368.23003613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14040795
  PAW double counting   =     84614.94748819   -92050.59711572
  entropy T*S    EENTRO =        -0.01714726
  eigenvalues    EBANDS =    -21662.86077821
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19848316 eV

  energy without entropy =    -1001.18133591  energy(sigma->0) =    -1001.18990953


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




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


    TRIAL :  cpu time      2.8759: real time      2.8830
    CORREC:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      2.8778: real time      2.8852

 eigenvalue-minimisations  :  3470
 total energy-change (2. order) :-0.1669041E-02  (-0.1669042E-02)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771851 magnetization      -0.5517397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64368.23003613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14040795
  PAW double counting   =     84614.94748819   -92050.59711572
  entropy T*S    EENTRO =        -0.01714764
  eigenvalues    EBANDS =    -21662.86244688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20015221 eV

  energy without entropy =    -1001.18300457  energy(sigma->0) =    -1001.19157839


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




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


    TRIAL :  cpu time      3.3342: real time      3.3427
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.3358: real time      3.3446

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) :-0.1805261E-03  (-0.1805247E-03)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771851 magnetization      -0.5517397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64368.23003613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14040795
  PAW double counting   =     84614.94748819   -92050.59711572
  entropy T*S    EENTRO =        -0.01714765
  eigenvalues    EBANDS =    -21662.86262739
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20033273 eV

  energy without entropy =    -1001.18318508  energy(sigma->0) =    -1001.19175891


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




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


    TRIAL :  cpu time      3.3345: real time      3.3428
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3359: real time      3.3447

 eigenvalue-minimisations  :  3640
 total energy-change (2. order) :-0.1312909E-04  (-0.1312817E-04)
 number of electron     771.0000241 magnetization      -1.0000000
 augmentation part      163.9771851 magnetization      -0.5517397

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64368.23003613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14040795
  PAW double counting   =     84614.94748819   -92050.59711572
  entropy T*S    EENTRO =        -0.01714765
  eigenvalues    EBANDS =    -21662.86264052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20034586 eV

  energy without entropy =    -1001.18319821  energy(sigma->0) =    -1001.19177204


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




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


    TRIAL :  cpu time      3.3419: real time      3.3505
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1422: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      3.4858: real time      3.4950

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) :-0.2682296E-05  (-0.2683266E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9764025 magnetization      -0.5684977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64368.23003613
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.14040795
  PAW double counting   =     84614.94748819   -92050.59711572
  entropy T*S    EENTRO =        -0.01714765
  eigenvalues    EBANDS =    -21662.86264320
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20034854 eV

  energy without entropy =    -1001.18320089  energy(sigma->0) =    -1001.19177472


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




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


    POTLOK:  cpu time      0.4514: real time      0.4525
    SETDIJ:  cpu time      1.7991: real time      1.8037
    TRIAL :  cpu time      1.7266: real time      1.7312
    CORREC:  cpu time      3.2187: real time      3.2270
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3368: real time      7.3560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2308957E-01  (-0.1328475E-01)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9995734 magnetization      -0.5626684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64347.13567143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.26567990
  PAW double counting   =     84630.75363825   -92066.20998102
  entropy T*S    EENTRO =        -0.01837175
  eigenvalues    EBANDS =    -21683.25247506
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.17725898 eV

  energy without entropy =    -1001.15888723  energy(sigma->0) =    -1001.16807310


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




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


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8444: real time      1.8490
    TRIAL :  cpu time      1.8087: real time      1.8136
    CORREC:  cpu time      3.1803: real time      3.1885
    CHARGE:  cpu time      0.1396: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.4265: real time      7.4458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543516E-01  (-0.4536117E-02)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0017811 magnetization      -0.5549070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64354.11331155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.45624411
  PAW double counting   =     84638.68337768   -92076.29171355
  entropy T*S    EENTRO =        -0.01966846
  eigenvalues    EBANDS =    -21674.32761709
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19269414 eV

  energy without entropy =    -1001.17302567  energy(sigma->0) =    -1001.18285991


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




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


    POTLOK:  cpu time      0.4541: real time      0.4553
    SETDIJ:  cpu time      1.8639: real time      1.8686
    TRIAL :  cpu time      1.7009: real time      1.7054
    CORREC:  cpu time      3.1846: real time      3.1928
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.3482: real time      7.3676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5173383E-02  (-0.1021309E-02)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9953078 magnetization      -0.5527287

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64357.96594223
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.51797372
  PAW double counting   =     84643.26243743   -92080.82636060
  entropy T*S    EENTRO =        -0.01994046
  eigenvalues    EBANDS =    -21670.58500540
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19786752 eV

  energy without entropy =    -1001.17792706  energy(sigma->0) =    -1001.18789729


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




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


    POTLOK:  cpu time      0.4544: real time      0.4555
    SETDIJ:  cpu time      1.8371: real time      1.8417
    TRIAL :  cpu time      1.8856: real time      1.8906
    CORREC:  cpu time      3.1882: real time      3.1964
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.5062: real time      7.5256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1023599E-02  (-0.1128142E-03)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9944782 magnetization      -0.5524624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64357.73076785
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49548486
  PAW double counting   =     84642.61387156   -92079.41434480
  entropy T*S    EENTRO =        -0.01987515
  eigenvalues    EBANDS =    -21671.56189246
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19889112 eV

  energy without entropy =    -1001.17901597  energy(sigma->0) =    -1001.18895354


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




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


    POTLOK:  cpu time      0.4510: real time      0.4522
    SETDIJ:  cpu time      1.8533: real time      1.8579
    TRIAL :  cpu time      1.7106: real time      1.7150
    CORREC:  cpu time      3.2710: real time      3.2796
    CHARGE:  cpu time      0.1412: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time      7.4279: real time      7.4476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212034E-03  (-0.1660033E-03)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9988860 magnetization      -0.5515246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64357.77486312
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.52085798
  PAW double counting   =     84640.70530198   -92077.27843054
  entropy T*S    EENTRO =        -0.01987714
  eigenvalues    EBANDS =    -21671.77070149
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19901232 eV

  energy without entropy =    -1001.17913518  energy(sigma->0) =    -1001.18907375


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4538
    SETDIJ:  cpu time      1.8528: real time      1.8574
    TRIAL :  cpu time      1.8205: real time      1.8254
    CORREC:  cpu time      3.3026: real time      3.3111
    CHARGE:  cpu time      0.1704: real time      0.1708
    --------------------------------------------
      LOOP:  cpu time      7.6002: real time      7.6198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1803191E-03  (-0.1783968E-03)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0043714 magnetization      -0.5512647

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64359.39112145
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.62547999
  PAW double counting   =     84637.90038422   -92074.54526940
  entropy T*S    EENTRO =        -0.01996250
  eigenvalues    EBANDS =    -21670.18748688
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919264 eV

  energy without entropy =    -1001.17923014  energy(sigma->0) =    -1001.18921139


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4794: real time      0.4807
    SETDIJ:  cpu time      1.8893: real time      1.8941
    TRIAL :  cpu time      1.6946: real time      1.6992
    CORREC:  cpu time      3.1636: real time      3.1719
    CHARGE:  cpu time      0.1566: real time      0.1569
    --------------------------------------------
      LOOP:  cpu time      7.3847: real time      7.4042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1831040E-03  (-0.7826437E-04)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0047112 magnetization      -0.5517413

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.60391890
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75335000
  PAW double counting   =     84634.67324775   -92071.35571476
  entropy T*S    EENTRO =        -0.01994338
  eigenvalues    EBANDS =    -21668.06507536
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19937575 eV

  energy without entropy =    -1001.17943236  energy(sigma->0) =    -1001.18940405


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




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


    POTLOK:  cpu time      0.4651: real time      0.4662
    SETDIJ:  cpu time      1.8564: real time      1.8611
    TRIAL :  cpu time      1.8690: real time      1.8739
    CORREC:  cpu time      3.1722: real time      3.1803
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.5028: real time      7.5221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8853515E-04  (-0.1290893E-04)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0043931 magnetization      -0.5519136

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64362.05311432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79394270
  PAW double counting   =     84632.60475438   -92069.08624249
  entropy T*S    EENTRO =        -0.01993725
  eigenvalues    EBANDS =    -21667.85755918
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946428 eV

  energy without entropy =    -1001.17952703  energy(sigma->0) =    -1001.18949566


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




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


    POTLOK:  cpu time      0.4508: real time      0.4520
    SETDIJ:  cpu time      1.8606: real time      1.8653
    TRIAL :  cpu time      1.7261: real time      1.7306
    CORREC:  cpu time      3.2242: real time      3.2326
    CHARGE:  cpu time      0.1414: real time      0.1418
    --------------------------------------------
      LOOP:  cpu time      7.4042: real time      7.4239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6721428E-05  (-0.9149482E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0043732 magnetization      -0.5519519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.99521622
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79418517
  PAW double counting   =     84632.34121010   -92068.76429224
  entropy T*S    EENTRO =        -0.01994832
  eigenvalues    EBANDS =    -21667.97411859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19947100 eV

  energy without entropy =    -1001.17952269  energy(sigma->0) =    -1001.18949684


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




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


    POTLOK:  cpu time      0.4520: real time      0.4530
    SETDIJ:  cpu time      1.8570: real time      1.8616
    TRIAL :  cpu time      1.8073: real time      1.8122
    CORREC:  cpu time      3.2005: real time      3.2088
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4572: real time      7.4767

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2030720E-05  (-0.5962325E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0044349 magnetization      -0.5518922

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.99899208
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79348379
  PAW double counting   =     84632.40340908   -92068.82073455
  entropy T*S    EENTRO =        -0.01995662
  eigenvalues    EBANDS =    -21667.97538492
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946897 eV

  energy without entropy =    -1001.17951235  energy(sigma->0) =    -1001.18949066


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




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


    POTLOK:  cpu time      0.4524: real time      0.4536
    SETDIJ:  cpu time      1.8706: real time      1.8753
    TRIAL :  cpu time      1.6972: real time      1.7016
    CORREC:  cpu time      3.1790: real time      3.1873
    CHARGE:  cpu time      0.1466: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.3470: real time      7.3662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9818032E-06  (-0.3485680E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0041986 magnetization      -0.5519095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64362.02458538
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79276831
  PAW double counting   =     84632.58207174   -92069.02320481
  entropy T*S    EENTRO =        -0.01995234
  eigenvalues    EBANDS =    -21667.92525925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946799 eV

  energy without entropy =    -1001.17951565  energy(sigma->0) =    -1001.18949182


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




--------------------------------------- Iteration      5(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.8434: real time      1.8481
    TRIAL :  cpu time      1.8489: real time      1.8538
    CORREC:  cpu time      3.2099: real time      3.2182
    CHARGE:  cpu time      0.1396: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4998: real time      7.5191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1798384E-05  (-0.2706776E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0040285 magnetization      -0.5519066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.97239578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79016184
  PAW double counting   =     84632.64875534   -92069.08528076
  entropy T*S    EENTRO =        -0.01995175
  eigenvalues    EBANDS =    -21667.97945253
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946619 eV

  energy without entropy =    -1001.17951444  energy(sigma->0) =    -1001.18949031


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




--------------------------------------- Iteration      5(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4537
    SETDIJ:  cpu time      1.8593: real time      1.8639
    TRIAL :  cpu time      1.6998: real time      1.7043
    CORREC:  cpu time      3.2584: real time      3.2668
    CHARGE:  cpu time      0.1396: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.4108: real time      7.4304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1700275E-05  (-0.2289371E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0038623 magnetization      -0.5519050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.94479741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78838636
  PAW double counting   =     84632.72236381   -92069.15812758
  entropy T*S    EENTRO =        -0.01995104
  eigenvalues    EBANDS =    -21668.00603594
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946449 eV

  energy without entropy =    -1001.17951346  energy(sigma->0) =    -1001.18948897


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




--------------------------------------- Iteration      5(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8531: real time      1.8578
    TRIAL :  cpu time      1.7803: real time      1.7851
    CORREC:  cpu time      3.2667: real time      3.2751
    CHARGE:  cpu time      0.1506: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.5056: real time      7.5250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1353299E-05  (-0.1992808E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0037096 magnetization      -0.5519024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91980397
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78684406
  PAW double counting   =     84632.78275794   -92069.21658290
  entropy T*S    EENTRO =        -0.01995055
  eigenvalues    EBANDS =    -21668.03142525
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946314 eV

  energy without entropy =    -1001.17951258  energy(sigma->0) =    -1001.18948786


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




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


    POTLOK:  cpu time      0.4960: real time      0.4974
    SETDIJ:  cpu time      1.9023: real time      1.9071
    TRIAL :  cpu time      1.6958: real time      1.7002
    CORREC:  cpu time      3.1643: real time      3.1725
    CHARGE:  cpu time      0.1395: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3993: real time      7.4188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1043809E-05  (-0.1774752E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0035669 magnetization      -0.5518995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.89926706
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78555364
  PAW double counting   =     84632.83562657   -92069.26742434
  entropy T*S    EENTRO =        -0.01995017
  eigenvalues    EBANDS =    -21668.05269837
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946209 eV

  energy without entropy =    -1001.17951192  energy(sigma->0) =    -1001.18948701


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




--------------------------------------- Iteration      5(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4523
    SETDIJ:  cpu time      1.8515: real time      1.8561
    TRIAL :  cpu time      1.8646: real time      1.8696
    CORREC:  cpu time      3.1730: real time      3.1812
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4810: real time      7.5006

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7655908E-06  (-0.1611144E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0034317 magnetization      -0.5518968

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.88199336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78446291
  PAW double counting   =     84632.88199430   -92069.31164572
  entropy T*S    EENTRO =        -0.01994985
  eigenvalues    EBANDS =    -21668.07102732
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946133 eV

  energy without entropy =    -1001.17951148  energy(sigma->0) =    -1001.18948641


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




--------------------------------------- Iteration      5(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8497: real time      1.8543
    TRIAL :  cpu time      1.7034: real time      1.7080
    CORREC:  cpu time      3.2099: real time      3.2211
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.3558: real time      7.3777

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5282345E-06  (-0.1487035E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0033009 magnetization      -0.5518941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.86746313
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78354242
  PAW double counting   =     84632.92303436   -92069.35043365
  entropy T*S    EENTRO =        -0.01994957
  eigenvalues    EBANDS =    -21668.08688897
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946080 eV

  energy without entropy =    -1001.17951123  energy(sigma->0) =    -1001.18948602


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




--------------------------------------- Iteration      5(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4550
    SETDIJ:  cpu time      1.8419: real time      1.8465
    TRIAL :  cpu time      1.7578: real time      1.7624
    CORREC:  cpu time      3.2145: real time      3.2229
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.4089: real time      7.4284

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3277819E-06  (-0.1393439E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0031713 magnetization      -0.5518916

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.85527677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78276950
  PAW double counting   =     84632.95960674   -92069.38460188
  entropy T*S    EENTRO =        -0.01994932
  eigenvalues    EBANDS =    -21668.10070652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946047 eV

  energy without entropy =    -1001.17951115  energy(sigma->0) =    -1001.18948581


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




--------------------------------------- Iteration      5(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.8546: real time      1.8593
    TRIAL :  cpu time      1.6985: real time      1.7031
    CORREC:  cpu time      3.1674: real time      3.1755
    CHARGE:  cpu time      0.1523: real time      0.1527
    --------------------------------------------
      LOOP:  cpu time      7.3303: real time      7.3493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1524895E-06  (-0.1321517E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0030396 magnetization      -0.5518890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.84519765
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78212963
  PAW double counting   =     84632.99244289   -92069.41482777
  entropy T*S    EENTRO =        -0.01994910
  eigenvalues    EBANDS =    -21668.11275611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946032 eV

  energy without entropy =    -1001.17951122  energy(sigma->0) =    -1001.18948577


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




--------------------------------------- Iteration      5(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      1.8537: real time      1.8583
    TRIAL :  cpu time      1.8042: real time      1.8091
    CORREC:  cpu time      3.2197: real time      3.2282
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.4767: real time      7.4963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7130438E-09  (-0.1263090E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0029027 magnetization      -0.5518866

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.83706241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78161302
  PAW double counting   =     84633.02211000   -92069.44159056
  entropy T*S    EENTRO =        -0.01994891
  eigenvalues    EBANDS =    -21668.12327928
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946032 eV

  energy without entropy =    -1001.17951141  energy(sigma->0) =    -1001.18948587


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




--------------------------------------- Iteration      5(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8523: real time      1.8570
    TRIAL :  cpu time      1.7004: real time      1.7049
    CORREC:  cpu time      3.1891: real time      3.1973
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.3384: real time      7.3573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1222361E-06  (-0.1210551E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0027579 magnetization      -0.5518843

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.83078544
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78121466
  PAW double counting   =     84633.04897652   -92069.46516267
  entropy T*S    EENTRO =        -0.01994873
  eigenvalues    EBANDS =    -21668.13245263
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946044 eV

  energy without entropy =    -1001.17951172  energy(sigma->0) =    -1001.18948608


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




--------------------------------------- Iteration      5(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8505: real time      1.8552
    TRIAL :  cpu time      1.7253: real time      1.7299
    CORREC:  cpu time      3.3048: real time      3.3133
    CHARGE:  cpu time      0.1494: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.4852: real time      7.5047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2098823E-06  (-0.1163721E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0026029 magnetization      -0.5518818

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82633115
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78093206
  PAW double counting   =     84633.07330753   -92069.48572965
  entropy T*S    EENTRO =        -0.01994857
  eigenvalues    EBANDS =    -21668.14038874
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946065 eV

  energy without entropy =    -1001.17951208  energy(sigma->0) =    -1001.18948637


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




--------------------------------------- Iteration      5(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4851: real time      0.4863
    SETDIJ:  cpu time      1.9289: real time      1.9338
    TRIAL :  cpu time      1.6935: real time      1.6980
    CORREC:  cpu time      3.1671: real time      3.1753
    CHARGE:  cpu time      0.1456: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time      7.4212: real time      7.4406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2603629E-06  (-0.1109376E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0024374 magnetization      -0.5518793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82358377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78075789
  PAW double counting   =     84633.09541795   -92069.50355732
  entropy T*S    EENTRO =        -0.01994842
  eigenvalues    EBANDS =    -21668.14724513
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946091 eV

  energy without entropy =    -1001.17951249  energy(sigma->0) =    -1001.18948670


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




--------------------------------------- Iteration      5(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4531: real time      0.4542
    SETDIJ:  cpu time      1.8624: real time      1.8671
    TRIAL :  cpu time      1.8208: real time      1.8257
    CORREC:  cpu time      3.2051: real time      3.2134
    CHARGE:  cpu time      0.1440: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time      7.4866: real time      7.5061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2507441E-06  (-0.1056689E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0022619 magnetization      -0.5518769

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82227790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78067606
  PAW double counting   =     84633.11563148   -92069.51902022
  entropy T*S    EENTRO =        -0.01994829
  eigenvalues    EBANDS =    -21668.15322018
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946116 eV

  energy without entropy =    -1001.17951287  energy(sigma->0) =    -1001.18948702


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




--------------------------------------- Iteration      5(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4541: real time      0.4553
    SETDIJ:  cpu time      1.8573: real time      1.8619
    TRIAL :  cpu time      1.7245: real time      1.7292
    CORREC:  cpu time      3.2111: real time      3.2195
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3874: real time      7.4070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2110755E-06  (-0.1009768E-05)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0020770 magnetization      -0.5518745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82209112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78066601
  PAW double counting   =     84633.13440186   -92069.53263675
  entropy T*S    EENTRO =        -0.01994817
  eigenvalues    EBANDS =    -21668.15855111
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946137 eV

  energy without entropy =    -1001.17951321  energy(sigma->0) =    -1001.18948729


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




--------------------------------------- Iteration      5(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4540
    SETDIJ:  cpu time      1.8494: real time      1.8541
    TRIAL :  cpu time      1.7113: real time      1.7159
    CORREC:  cpu time      3.2109: real time      3.2193
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3660: real time      7.3852

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1601293E-06  (-0.9668954E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0018841 magnetization      -0.5518723

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82275242
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78071042
  PAW double counting   =     84633.15213471   -92069.54487840
  entropy T*S    EENTRO =        -0.01994805
  eigenvalues    EBANDS =    -21668.16342571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946153 eV

  energy without entropy =    -1001.17951348  energy(sigma->0) =    -1001.18948751


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




--------------------------------------- Iteration      5(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4565
    SETDIJ:  cpu time      1.8486: real time      1.8533
    TRIAL :  cpu time      1.7065: real time      1.7110
    CORREC:  cpu time      3.1619: real time      3.1701
    CHARGE:  cpu time      0.1420: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time      7.3152: real time      7.3346

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061417E-06  (-0.9274096E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0016847 magnetization      -0.5518701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82406133
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78079649
  PAW double counting   =     84633.16904846   -92069.55602233
  entropy T*S    EENTRO =        -0.01994795
  eigenvalues    EBANDS =    -21668.16797290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946164 eV

  energy without entropy =    -1001.17951369  energy(sigma->0) =    -1001.18948767


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




--------------------------------------- Iteration      5(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4655: real time      0.4666
    SETDIJ:  cpu time      1.8507: real time      1.8554
    TRIAL :  cpu time      1.7862: real time      1.7910
    CORREC:  cpu time      3.1921: real time      3.2003
    CHARGE:  cpu time      0.1451: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time      7.4407: real time      7.4599

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5555921E-07  (-0.8892216E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0014809 magnetization      -0.5518680

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82587993
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78091544
  PAW double counting   =     84633.18526629   -92069.56625457
  entropy T*S    EENTRO =        -0.01994785
  eigenvalues    EBANDS =    -21668.17225900
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946170 eV

  energy without entropy =    -1001.17951385  energy(sigma->0) =    -1001.18948777


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




--------------------------------------- Iteration      5(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4548
    SETDIJ:  cpu time      1.8561: real time      1.8606
    TRIAL :  cpu time      1.7096: real time      1.7142
    CORREC:  cpu time      3.2302: real time      3.2385
    CHARGE:  cpu time      0.1546: real time      0.1549
    --------------------------------------------
      LOOP:  cpu time      7.4052: real time      7.4244

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7305061E-08  (-0.8524520E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0012743 magnetization      -0.5518660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.82809489
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78105995
  PAW double counting   =     84633.20084603   -92069.57568823
  entropy T*S    EENTRO =        -0.01994776
  eigenvalues    EBANDS =    -21668.17633473
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946170 eV

  energy without entropy =    -1001.17951395  energy(sigma->0) =    -1001.18948782


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




--------------------------------------- Iteration      5(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4810: real time      0.4823
    SETDIJ:  cpu time      1.8623: real time      1.8670
    TRIAL :  cpu time      1.6995: real time      1.7041
    CORREC:  cpu time      3.2722: real time      3.2806
    CHARGE:  cpu time      0.1642: real time      0.1646
    --------------------------------------------
      LOOP:  cpu time      7.4801: real time      7.4998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3734021E-07  (-0.8178817E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0010664 magnetization      -0.5518640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.83061436
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78122419
  PAW double counting   =     84633.21581077   -92069.58440333
  entropy T*S    EENTRO =        -0.01994767
  eigenvalues    EBANDS =    -21668.18022920
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946167 eV

  energy without entropy =    -1001.17951400  energy(sigma->0) =    -1001.18948783


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




--------------------------------------- Iteration      5(  36)  ---------------------------------------


    POTLOK:  cpu time      0.5335: real time      0.5349
    SETDIJ:  cpu time      1.8498: real time      1.8543
    TRIAL :  cpu time      1.6960: real time      1.7005
    CORREC:  cpu time      3.1464: real time      3.1546
    CHARGE:  cpu time      0.1393: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3659: real time      7.3854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7555354E-07  (-0.7838300E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0008585 magnetization      -0.5518622

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.83336864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78140363
  PAW double counting   =     84633.23021318   -92069.59249880
  entropy T*S    EENTRO =        -0.01994758
  eigenvalues    EBANDS =    -21668.18396132
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946159 eV

  energy without entropy =    -1001.17951401  energy(sigma->0) =    -1001.18948780


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




--------------------------------------- Iteration      5(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4573
    SETDIJ:  cpu time      1.8356: real time      1.8402
    TRIAL :  cpu time      1.7744: real time      1.7790
    CORREC:  cpu time      3.2820: real time      3.2906
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.4936: real time      7.5131

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1098379E-06  (-0.7511661E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0006519 magnetization      -0.5518605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.83629565
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78159437
  PAW double counting   =     84633.24405643   -92069.60002917
  entropy T*S    EENTRO =        -0.01994750
  eigenvalues    EBANDS =    -21668.18753790
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946148 eV

  energy without entropy =    -1001.17951398  energy(sigma->0) =    -1001.18948773


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




--------------------------------------- Iteration      5(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8523: real time      1.8570
    TRIAL :  cpu time      1.7594: real time      1.7641
    CORREC:  cpu time      3.2140: real time      3.2223
    CHARGE:  cpu time      0.1543: real time      0.1547
    --------------------------------------------
      LOOP:  cpu time      7.4372: real time      7.4568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1382432E-06  (-0.7195788E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0004475 magnetization      -0.5518589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.83934430
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78179326
  PAW double counting   =     84633.25731966   -92069.60700999
  entropy T*S    EENTRO =        -0.01994742
  eigenvalues    EBANDS =    -21668.19097051
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946134 eV

  energy without entropy =    -1001.17951392  energy(sigma->0) =    -1001.18948763


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




--------------------------------------- Iteration      5(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4566
    SETDIJ:  cpu time      1.8402: real time      1.8448
    TRIAL :  cpu time      1.7038: real time      1.7082
    CORREC:  cpu time      3.1903: real time      3.1987
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3302: real time      7.3493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1612643E-06  (-0.6881360E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0002463 magnetization      -0.5518573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.84246991
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78199740
  PAW double counting   =     84633.27003749   -92069.61350880
  entropy T*S    EENTRO =        -0.01994734
  eigenvalues    EBANDS =    -21668.19426796
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946118 eV

  energy without entropy =    -1001.17951384  energy(sigma->0) =    -1001.18948751


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




--------------------------------------- Iteration      5(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4559: real time      0.4570
    SETDIJ:  cpu time      1.8614: real time      1.8661
    TRIAL :  cpu time      1.6914: real time      1.6959
    CORREC:  cpu time      3.1587: real time      3.1668
    CHARGE:  cpu time      0.1441: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time      7.3127: real time      7.3319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1811568E-06  (-0.6580681E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      164.0000488 magnetization      -0.5518559

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.84563928
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78220445
  PAW double counting   =     84633.28223861   -92069.61958396
  entropy T*S    EENTRO =        -0.01994727
  eigenvalues    EBANDS =    -21668.19743151
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946100 eV

  energy without entropy =    -1001.17951373  energy(sigma->0) =    -1001.18948737


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




--------------------------------------- Iteration      5(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8486: real time      1.8532
    TRIAL :  cpu time      1.7938: real time      1.7986
    CORREC:  cpu time      3.2595: real time      3.2679
    CHARGE:  cpu time      0.1448: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time      7.4999: real time      7.5197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1961307E-06  (-0.6289479E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9998556 magnetization      -0.5518546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.84882573
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78241263
  PAW double counting   =     84633.29395534   -92069.62528924
  entropy T*S    EENTRO =        -0.01994719
  eigenvalues    EBANDS =    -21668.20046456
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946080 eV

  energy without entropy =    -1001.17951361  energy(sigma->0) =    -1001.18948721


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




--------------------------------------- Iteration      5(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4546: real time      0.4556
    SETDIJ:  cpu time      1.8382: real time      1.8428
    TRIAL :  cpu time      1.7097: real time      1.7143
    CORREC:  cpu time      3.1793: real time      3.1875
    CHARGE:  cpu time      0.1747: real time      0.1751
    --------------------------------------------
      LOOP:  cpu time      7.3572: real time      7.3765

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2077577E-06  (-0.5993166E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9996675 magnetization      -0.5518534

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.85200343
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78262018
  PAW double counting   =     84633.30520636   -92069.63066033
  entropy T*S    EENTRO =        -0.01994712
  eigenvalues    EBANDS =    -21668.20337421
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946060 eV

  energy without entropy =    -1001.17951347  energy(sigma->0) =    -1001.18948703


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




--------------------------------------- Iteration      5(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5171: real time      0.5183
    SETDIJ:  cpu time      1.8595: real time      1.8642
    TRIAL :  cpu time      1.7020: real time      1.7066
    CORREC:  cpu time      3.1978: real time      3.2060
    CHARGE:  cpu time      0.1531: real time      0.1535
    --------------------------------------------
      LOOP:  cpu time      7.4305: real time      7.4500

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2196030E-06  (-0.5699885E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9994853 magnetization      -0.5518524

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.85514719
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78282538
  PAW double counting   =     84633.31598457   -92069.63571702
  entropy T*S    EENTRO =        -0.01994706
  eigenvalues    EBANDS =    -21668.20615702
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946038 eV

  energy without entropy =    -1001.17951332  energy(sigma->0) =    -1001.18948685


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




--------------------------------------- Iteration      5(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      2.1554: real time      2.1608
    TRIAL :  cpu time      1.6931: real time      1.6976
    CORREC:  cpu time      3.1540: real time      3.1622
    CHARGE:  cpu time      0.1392: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.6005: real time      7.6203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2300803E-06  (-0.5422672E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9993088 magnetization      -0.5518514

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.85823702
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78302698
  PAW double counting   =     84633.32629004   -92069.64047697
  entropy T*S    EENTRO =        -0.01994700
  eigenvalues    EBANDS =    -21668.20881414
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19946015 eV

  energy without entropy =    -1001.17951315  energy(sigma->0) =    -1001.18948665


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




--------------------------------------- Iteration      5(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4521: real time      0.4531
    SETDIJ:  cpu time      1.8558: real time      1.8605
    TRIAL :  cpu time      1.8761: real time      1.8811
    CORREC:  cpu time      3.2525: real time      3.2609
    CHARGE:  cpu time      0.1441: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.5815: real time      7.6016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2369343E-06  (-0.5151883E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9991384 magnetization      -0.5518507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.86126820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78322466
  PAW double counting   =     84633.33614074   -92069.64495900
  entropy T*S    EENTRO =        -0.01994694
  eigenvalues    EBANDS =    -21668.21134913
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945991 eV

  energy without entropy =    -1001.17951297  energy(sigma->0) =    -1001.18948644


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




--------------------------------------- Iteration      5(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4591
    SETDIJ:  cpu time      1.8439: real time      1.8485
    TRIAL :  cpu time      1.7408: real time      1.7454
    CORREC:  cpu time      3.2021: real time      3.2104
    CHARGE:  cpu time      0.1444: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time      7.3901: real time      7.4095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2434099E-06  (-0.4895539E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9989742 magnetization      -0.5518500

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.86422794
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78341767
  PAW double counting   =     84633.34551481   -92069.64915193
  entropy T*S    EENTRO =        -0.01994688
  eigenvalues    EBANDS =    -21668.21376336
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945967 eV

  energy without entropy =    -1001.17951278  energy(sigma->0) =    -1001.18948622


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




--------------------------------------- Iteration      5(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4934: real time      0.4947
    SETDIJ:  cpu time      1.8463: real time      1.8508
    TRIAL :  cpu time      1.6995: real time      1.7040
    CORREC:  cpu time      3.1863: real time      3.1945
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3655: real time      7.3848

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2474990E-06  (-0.4652326E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9988160 magnetization      -0.5518494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.86711079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78360566
  PAW double counting   =     84633.35443485   -92069.65307816
  entropy T*S    EENTRO =        -0.01994683
  eigenvalues    EBANDS =    -21668.21606213
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945942 eV

  energy without entropy =    -1001.17951259  energy(sigma->0) =    -1001.18948600


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




--------------------------------------- Iteration      5(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4718: real time      0.4731
    SETDIJ:  cpu time      1.8926: real time      1.8974
    TRIAL :  cpu time      1.6948: real time      1.6992
    CORREC:  cpu time      3.1569: real time      3.1652
    CHARGE:  cpu time      0.1551: real time      0.1555
    --------------------------------------------
      LOOP:  cpu time      7.3724: real time      7.3916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2493471E-06  (-0.4420458E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9986640 magnetization      -0.5518489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.86991185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78378827
  PAW double counting   =     84633.36292992   -92069.65676531
  entropy T*S    EENTRO =        -0.01994678
  eigenvalues    EBANDS =    -21668.21825139
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945917 eV

  energy without entropy =    -1001.17951239  energy(sigma->0) =    -1001.18948578


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




--------------------------------------- Iteration      5(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4564: real time      0.4575
    SETDIJ:  cpu time      1.8584: real time      1.8631
    TRIAL :  cpu time      1.7845: real time      1.7893
    CORREC:  cpu time      3.2334: real time      3.2418
    CHARGE:  cpu time      0.1642: real time      0.1645
    --------------------------------------------
      LOOP:  cpu time      7.4980: real time      7.5175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2499874E-06  (-0.4200882E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9985178 magnetization      -0.5518485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.87263066
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78396548
  PAW double counting   =     84633.37100936   -92069.66022346
  entropy T*S    EENTRO =        -0.01994674
  eigenvalues    EBANDS =    -21668.22033088
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945892 eV

  energy without entropy =    -1001.17951218  energy(sigma->0) =    -1001.18948555


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




--------------------------------------- Iteration      5(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4783: real time      0.4796
    SETDIJ:  cpu time      1.8583: real time      1.8630
    TRIAL :  cpu time      1.6973: real time      1.7017
    CORREC:  cpu time      3.1805: real time      3.1889
    CHARGE:  cpu time      0.1518: real time      0.1522
    --------------------------------------------
      LOOP:  cpu time      7.3669: real time      7.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2493325E-06  (-0.3997667E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9983772 magnetization      -0.5518481

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.87526396
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78413698
  PAW double counting   =     84633.37870931   -92069.66348417
  entropy T*S    EENTRO =        -0.01994669
  eigenvalues    EBANDS =    -21668.22230812
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945867 eV

  energy without entropy =    -1001.17951198  energy(sigma->0) =    -1001.18948532


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




--------------------------------------- Iteration      5(  51)  ---------------------------------------


    POTLOK:  cpu time      0.5296: real time      0.5309
    SETDIJ:  cpu time      1.8537: real time      1.8583
    TRIAL :  cpu time      1.6961: real time      1.7006
    CORREC:  cpu time      3.1744: real time      3.1826
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.4065: real time      7.4260

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2465822E-06  (-0.3800009E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9982423 magnetization      -0.5518478

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.87781164
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78430276
  PAW double counting   =     84633.38605793   -92069.66656648
  entropy T*S    EENTRO =        -0.01994665
  eigenvalues    EBANDS =    -21668.22419233
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945842 eV

  energy without entropy =    -1001.17951177  energy(sigma->0) =    -1001.18948510


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




--------------------------------------- Iteration      5(  52)  ---------------------------------------


    POTLOK:  cpu time      0.4751: real time      0.4764
    SETDIJ:  cpu time      2.0942: real time      2.0995
    TRIAL :  cpu time      1.7293: real time      1.7338
    CORREC:  cpu time      3.1705: real time      3.1788
    CHARGE:  cpu time      0.1559: real time      0.1563
    --------------------------------------------
      LOOP:  cpu time      7.6259: real time      7.6462

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2443703E-06  (-0.3610633E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9981130 magnetization      -0.5518475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.88027093
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78446268
  PAW double counting   =     84633.39306208   -92069.66947917
  entropy T*S    EENTRO =        -0.01994661
  eigenvalues    EBANDS =    -21668.22598422
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945818 eV

  energy without entropy =    -1001.17951157  energy(sigma->0) =    -1001.18948487


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




--------------------------------------- Iteration      5(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4646: real time      0.4657
    SETDIJ:  cpu time      1.8526: real time      1.8572
    TRIAL :  cpu time      1.7963: real time      1.8012
    CORREC:  cpu time      3.2722: real time      3.2806
    CHARGE:  cpu time      0.1496: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.5365: real time      7.5560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2415472E-06  (-0.3435135E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9979890 magnetization      -0.5518472

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.88264524
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78461700
  PAW double counting   =     84633.39971310   -92069.67220900
  entropy T*S    EENTRO =        -0.01994658
  eigenvalues    EBANDS =    -21668.22768521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945794 eV

  energy without entropy =    -1001.17951136  energy(sigma->0) =    -1001.18948465


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




--------------------------------------- Iteration      5(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4810: real time      0.4823
    SETDIJ:  cpu time      1.8553: real time      1.8599
    TRIAL :  cpu time      1.7085: real time      1.7130
    CORREC:  cpu time      3.1800: real time      3.1884
    CHARGE:  cpu time      0.1502: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.3761: real time      7.3954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2375746E-06  (-0.3272357E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9978699 magnetization      -0.5518469

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.88493503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78476574
  PAW double counting   =     84633.40604435   -92069.67478009
  entropy T*S    EENTRO =        -0.01994654
  eigenvalues    EBANDS =    -21668.22930412
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945770 eV

  energy without entropy =    -1001.17951116  energy(sigma->0) =    -1001.18948443


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




--------------------------------------- Iteration      5(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4985: real time      0.4997
    SETDIJ:  cpu time      1.8541: real time      1.8588
    TRIAL :  cpu time      1.6972: real time      1.7018
    CORREC:  cpu time      3.1732: real time      3.1814
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3633: real time      7.3826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2328161E-06  (-0.3116130E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9977557 magnetization      -0.5518466

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.88713858
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78490886
  PAW double counting   =     84633.41208041   -92069.67720984
  entropy T*S    EENTRO =        -0.01994651
  eigenvalues    EBANDS =    -21668.23084978
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945747 eV

  energy without entropy =    -1001.17951096  energy(sigma->0) =    -1001.18948421


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




--------------------------------------- Iteration      5(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4527: real time      0.4540
    SETDIJ:  cpu time      1.8575: real time      1.8620
    TRIAL :  cpu time      1.6914: real time      1.6960
    CORREC:  cpu time      3.1520: real time      3.1601
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.2937: real time      7.3126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2287852E-06  (-0.2969677E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9976462 magnetization      -0.5518464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.88925637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78504640
  PAW double counting   =     84633.41782772   -92069.67950217
  entropy T*S    EENTRO =        -0.01994648
  eigenvalues    EBANDS =    -21668.23232433
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945724 eV

  energy without entropy =    -1001.17951076  energy(sigma->0) =    -1001.18948400


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




--------------------------------------- Iteration      5(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4541
    SETDIJ:  cpu time      1.8378: real time      1.8424
    TRIAL :  cpu time      1.8045: real time      1.8094
    CORREC:  cpu time      3.2655: real time      3.2740
    CHARGE:  cpu time      0.1505: real time      0.1508
    --------------------------------------------
      LOOP:  cpu time      7.5121: real time      7.5320

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2237939E-06  (-0.2834985E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9975410 magnetization      -0.5518461

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.89129186
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78517857
  PAW double counting   =     84633.42330819   -92069.68167171
  entropy T*S    EENTRO =        -0.01994645
  eigenvalues    EBANDS =    -21668.23373174
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945701 eV

  energy without entropy =    -1001.17951056  energy(sigma->0) =    -1001.18948379


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




--------------------------------------- Iteration      5(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4698: real time      0.4709
    SETDIJ:  cpu time      1.8425: real time      1.8471
    TRIAL :  cpu time      1.6936: real time      1.6982
    CORREC:  cpu time      3.2070: real time      3.2153
    CHARGE:  cpu time      0.1532: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.3674: real time      7.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2182351E-06  (-0.2706404E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9974400 magnetization      -0.5518459

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.89324860
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78530563
  PAW double counting   =     84633.42853965   -92069.68372730
  entropy T*S    EENTRO =        -0.01994642
  eigenvalues    EBANDS =    -21668.23507774
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945680 eV

  energy without entropy =    -1001.17951037  energy(sigma->0) =    -1001.18948358


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




--------------------------------------- Iteration      5(  59)  ---------------------------------------


    POTLOK:  cpu time      0.5324: real time      0.5338
    SETDIJ:  cpu time      1.8675: real time      1.8722
    TRIAL :  cpu time      1.6961: real time      1.7004
    CORREC:  cpu time      3.1788: real time      3.1872
    CHARGE:  cpu time      0.1507: real time      0.1510
    --------------------------------------------
      LOOP:  cpu time      7.4265: real time      7.4461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2128654E-06  (-0.2581724E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9973432 magnetization      -0.5518457

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.89512951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78542779
  PAW double counting   =     84633.43352899   -92069.68567179
  entropy T*S    EENTRO =        -0.01994640
  eigenvalues    EBANDS =    -21668.23636366
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945658 eV

  energy without entropy =    -1001.17951019  energy(sigma->0) =    -1001.18948338


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




--------------------------------------- Iteration      5(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4875: real time      0.4887
    SETDIJ:  cpu time      1.9359: real time      1.9407
    TRIAL :  cpu time      1.8496: real time      1.8545
    CORREC:  cpu time      3.1586: real time      3.1668
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.5717: real time      7.5915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2076849E-06  (-0.2460955E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9972503 magnetization      -0.5518454

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.89693848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78554534
  PAW double counting   =     84633.43827402   -92069.68750004
  entropy T*S    EENTRO =        -0.01994637
  eigenvalues    EBANDS =    -21668.23758884
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945638 eV

  energy without entropy =    -1001.17951000  energy(sigma->0) =    -1001.18948319


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




--------------------------------------- Iteration      5(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4555
    SETDIJ:  cpu time      1.8720: real time      1.8767
    TRIAL :  cpu time      1.7197: real time      1.7242
    CORREC:  cpu time      3.2280: real time      3.2365
    CHARGE:  cpu time      0.1592: real time      0.1596
    --------------------------------------------
      LOOP:  cpu time      7.4344: real time      7.4538

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2023589E-06  (-0.2346475E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9971613 magnetization      -0.5518453

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.89868114
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78565864
  PAW double counting   =     84633.44278455   -92069.68921750
  entropy T*S    EENTRO =        -0.01994635
  eigenvalues    EBANDS =    -21668.23875237
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945617 eV

  energy without entropy =    -1001.17950982  energy(sigma->0) =    -1001.18948300


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




--------------------------------------- Iteration      5(  62)  ---------------------------------------


    POTLOK:  cpu time      0.5218: real time      0.5231
    SETDIJ:  cpu time      1.8577: real time      1.8624
    TRIAL :  cpu time      1.6916: real time      1.6962
    CORREC:  cpu time      3.2158: real time      3.2241
    CHARGE:  cpu time      0.1500: real time      0.1504
    --------------------------------------------
      LOOP:  cpu time      7.4381: real time      7.4573

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1973531E-06  (-0.2240186E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9970760 magnetization      -0.5518451

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.90036148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78576797
  PAW double counting   =     84633.44705778   -92069.69081595
  entropy T*S    EENTRO =        -0.01994633
  eigenvalues    EBANDS =    -21668.23985597
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945598 eV

  energy without entropy =    -1001.17950965  energy(sigma->0) =    -1001.18948281


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




--------------------------------------- Iteration      5(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4965: real time      0.4978
    SETDIJ:  cpu time      1.8509: real time      1.8556
    TRIAL :  cpu time      1.7168: real time      1.7212
    CORREC:  cpu time      3.1708: real time      3.1792
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.3850: real time      7.4046

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1911831E-06  (-0.2141467E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9969940 magnetization      -0.5518450

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.90198281
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78587351
  PAW double counting   =     84633.45111504   -92069.69230857
  entropy T*S    EENTRO =        -0.01994631
  eigenvalues    EBANDS =    -21668.24090465
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945578 eV

  energy without entropy =    -1001.17950948  energy(sigma->0) =    -1001.18948263


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




--------------------------------------- Iteration      5(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4936: real time      0.4947
    SETDIJ:  cpu time      1.8777: real time      1.8825
    TRIAL :  cpu time      1.7625: real time      1.7672
    CORREC:  cpu time      3.1575: real time      3.1657
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4310: real time      7.4507

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1852313E-06  (-0.2049382E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9969153 magnetization      -0.5518448

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.90354476
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78597523
  PAW double counting   =     84633.45497545   -92069.69370894
  entropy T*S    EENTRO =        -0.01994629
  eigenvalues    EBANDS =    -21668.24190430
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945560 eV

  energy without entropy =    -1001.17950931  energy(sigma->0) =    -1001.18948246


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




--------------------------------------- Iteration      5(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4547
    SETDIJ:  cpu time      1.8418: real time      1.8463
    TRIAL :  cpu time      1.8418: real time      1.8467
    CORREC:  cpu time      3.3013: real time      3.3099
    CHARGE:  cpu time      0.1496: real time      0.1500
    --------------------------------------------
      LOOP:  cpu time      7.5893: real time      7.6090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1793669E-06  (-0.1962053E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9968397 magnetization      -0.5518447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.90504667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78607308
  PAW double counting   =     84633.45866298   -92069.69503557
  entropy T*S    EENTRO =        -0.01994627
  eigenvalues    EBANDS =    -21668.24286097
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945542 eV

  energy without entropy =    -1001.17950915  energy(sigma->0) =    -1001.18948229


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




--------------------------------------- Iteration      5(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4873: real time      0.4885
    SETDIJ:  cpu time      1.8700: real time      1.8747
    TRIAL :  cpu time      1.7003: real time      1.7049
    CORREC:  cpu time      3.2147: real time      3.2231
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4190: real time      7.4385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1739973E-06  (-0.1877447E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9967671 magnetization      -0.5518446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.90648823
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78616703
  PAW double counting   =     84633.46218911   -92069.69629612
  entropy T*S    EENTRO =        -0.01994625
  eigenvalues    EBANDS =    -21668.24377878
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945525 eV

  energy without entropy =    -1001.17950900  energy(sigma->0) =    -1001.18948212


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




--------------------------------------- Iteration      5(  67)  ---------------------------------------


    POTLOK:  cpu time      0.5338: real time      0.5352
    SETDIJ:  cpu time      1.8579: real time      1.8625
    TRIAL :  cpu time      1.7437: real time      1.7482
    CORREC:  cpu time      3.1825: real time      3.1911
    CHARGE:  cpu time      0.1536: real time      0.1540
    --------------------------------------------
      LOOP:  cpu time      7.4725: real time      7.4923

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1684966E-06  (-0.1797213E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9966974 magnetization      -0.5518444

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.90786934
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78625705
  PAW double counting   =     84633.46555900   -92069.69749396
  entropy T*S    EENTRO =        -0.01994623
  eigenvalues    EBANDS =    -21668.24465960
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945508 eV

  energy without entropy =    -1001.17950885  energy(sigma->0) =    -1001.18948196


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




--------------------------------------- Iteration      5(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4742: real time      0.4753
    SETDIJ:  cpu time      1.8588: real time      1.8635
    TRIAL :  cpu time      1.7745: real time      1.7792
    CORREC:  cpu time      3.1385: real time      3.1467
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.3865: real time      7.4057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1636217E-06  (-0.1722111E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9966305 magnetization      -0.5518443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.90919247
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78634334
  PAW double counting   =     84633.46878359   -92069.69863545
  entropy T*S    EENTRO =        -0.01994622
  eigenvalues    EBANDS =    -21668.24550571
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945491 eV

  energy without entropy =    -1001.17950870  energy(sigma->0) =    -1001.18948181


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




--------------------------------------- Iteration      5(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4507: real time      0.4519
    SETDIJ:  cpu time      1.8715: real time      1.8761
    TRIAL :  cpu time      1.8002: real time      1.8050
    CORREC:  cpu time      3.2366: real time      3.2449
    CHARGE:  cpu time      0.1723: real time      0.1729
    --------------------------------------------
      LOOP:  cpu time      7.5323: real time      7.5520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1587032E-06  (-0.1648658E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9965663 magnetization      -0.5518442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91045927
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78642598
  PAW double counting   =     84633.47187249   -92069.69972532
  entropy T*S    EENTRO =        -0.01994620
  eigenvalues    EBANDS =    -21668.24632043
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945475 eV

  energy without entropy =    -1001.17950855  energy(sigma->0) =    -1001.18948165


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




--------------------------------------- Iteration      5(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4754: real time      0.4765
    SETDIJ:  cpu time      1.8627: real time      1.8674
    TRIAL :  cpu time      1.7160: real time      1.7206
    CORREC:  cpu time      3.1804: real time      3.1886
    CHARGE:  cpu time      0.1447: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time      7.3801: real time      7.3995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1540611E-06  (-0.1581048E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9965046 magnetization      -0.5518440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91167248
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78650519
  PAW double counting   =     84633.47482344   -92069.70075971
  entropy T*S    EENTRO =        -0.01994619
  eigenvalues    EBANDS =    -21668.24710285
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945460 eV

  energy without entropy =    -1001.17950842  energy(sigma->0) =    -1001.18948151


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




--------------------------------------- Iteration      5(  71)  ---------------------------------------


    POTLOK:  cpu time      0.5003: real time      0.5016
    SETDIJ:  cpu time      1.8581: real time      1.8626
    TRIAL :  cpu time      1.7006: real time      1.7052
    CORREC:  cpu time      3.1731: real time      3.1813
    CHARGE:  cpu time      0.1437: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time      7.3765: real time      7.3960

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1492008E-06  (-0.1517625E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9964452 magnetization      -0.5518439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91283444
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78658108
  PAW double counting   =     84633.47765196   -92069.70174805
  entropy T*S    EENTRO =        -0.01994617
  eigenvalues    EBANDS =    -21668.24785685
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945445 eV

  energy without entropy =    -1001.17950828  energy(sigma->0) =    -1001.18948137


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




--------------------------------------- Iteration      5(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4969: real time      0.4983
    SETDIJ:  cpu time      1.8892: real time      1.8940
    TRIAL :  cpu time      1.7024: real time      1.7070
    CORREC:  cpu time      3.1641: real time      3.1723
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.3936: real time      7.4132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1443404E-06  (-0.1458455E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9963881 magnetization      -0.5518438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91394676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78665378
  PAW double counting   =     84633.48036819   -92069.70269631
  entropy T*S    EENTRO =        -0.01994616
  eigenvalues    EBANDS =    -21668.24858505
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945431 eV

  energy without entropy =    -1001.17950815  energy(sigma->0) =    -1001.18948123


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




--------------------------------------- Iteration      5(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4541
    SETDIJ:  cpu time      1.8572: real time      1.8619
    TRIAL :  cpu time      1.8269: real time      1.8318
    CORREC:  cpu time      3.2727: real time      3.2811
    CHARGE:  cpu time      0.1470: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time      7.5579: real time      7.5776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1396402E-06  (-0.1403456E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9963331 magnetization      -0.5518437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91501042
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78672332
  PAW double counting   =     84633.48298060   -92069.70360904
  entropy T*S    EENTRO =        -0.01994614
  eigenvalues    EBANDS =    -21668.24929049
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945417 eV

  energy without entropy =    -1001.17950802  energy(sigma->0) =    -1001.18948110


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




--------------------------------------- Iteration      5(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4645
    SETDIJ:  cpu time      1.8537: real time      1.8583
    TRIAL :  cpu time      1.6937: real time      1.6981
    CORREC:  cpu time      3.1607: real time      3.1691
    CHARGE:  cpu time      0.1569: real time      0.1573
    --------------------------------------------
      LOOP:  cpu time      7.3290: real time      7.3486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1347216E-06  (-0.1349441E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9962802 magnetization      -0.5518435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91602636
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78678977
  PAW double counting   =     84633.48549930   -92069.70449251
  entropy T*S    EENTRO =        -0.01994613
  eigenvalues    EBANDS =    -21668.24997611
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945403 eV

  energy without entropy =    -1001.17950790  energy(sigma->0) =    -1001.18948097


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




--------------------------------------- Iteration      5(  75)  ---------------------------------------


    POTLOK:  cpu time      0.5378: real time      0.5391
    SETDIJ:  cpu time      1.8438: real time      1.8484
    TRIAL :  cpu time      1.7152: real time      1.7198
    CORREC:  cpu time      3.2043: real time      3.2126
    CHARGE:  cpu time      0.1476: real time      0.1480
    --------------------------------------------
      LOOP:  cpu time      7.4495: real time      7.4691

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1301378E-06  (-0.1297948E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9962293 magnetization      -0.5518434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91699720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78685333
  PAW double counting   =     84633.48792282   -92069.70534424
  entropy T*S    EENTRO =        -0.01994612
  eigenvalues    EBANDS =    -21668.25064050
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945390 eV

  energy without entropy =    -1001.17950778  energy(sigma->0) =    -1001.18948084


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




--------------------------------------- Iteration      5(  76)  ---------------------------------------


    POTLOK:  cpu time      0.5283: real time      0.5297
    SETDIJ:  cpu time      1.8972: real time      1.9020
    TRIAL :  cpu time      1.8011: real time      1.8057
    CORREC:  cpu time      3.1773: real time      3.1856
    CHARGE:  cpu time      0.1403: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time      7.5450: real time      7.5650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1257431E-06  (-0.1248230E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9961803 magnetization      -0.5518433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91792583
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78691415
  PAW double counting   =     84633.49026049   -92069.70617072
  entropy T*S    EENTRO =        -0.01994611
  eigenvalues    EBANDS =    -21668.25128377
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945378 eV

  energy without entropy =    -1001.17950767  energy(sigma->0) =    -1001.18948072


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




--------------------------------------- Iteration      5(  77)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4544
    SETDIJ:  cpu time      1.8607: real time      1.8654
    TRIAL :  cpu time      1.6981: real time      1.7027
    CORREC:  cpu time      3.3054: real time      3.3139
    CHARGE:  cpu time      0.1428: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time      7.4611: real time      7.4806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1213048E-06  (-0.1200427E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9961331 magnetization      -0.5518431

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91881627
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78697252
  PAW double counting   =     84633.49250921   -92069.70696609
  entropy T*S    EENTRO =        -0.01994610
  eigenvalues    EBANDS =    -21668.25190494
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945366 eV

  energy without entropy =    -1001.17950756  energy(sigma->0) =    -1001.18948061


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




--------------------------------------- Iteration      5(  78)  ---------------------------------------


    POTLOK:  cpu time      0.5162: real time      0.5176
    SETDIJ:  cpu time      1.8690: real time      1.8737
    TRIAL :  cpu time      1.7046: real time      1.7090
    CORREC:  cpu time      3.1794: real time      3.1878
    CHARGE:  cpu time      0.1665: real time      0.1669
    --------------------------------------------
      LOOP:  cpu time      7.4367: real time      7.4564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1171720E-06  (-0.1154779E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9960877 magnetization      -0.5518430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.91967056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78702857
  PAW double counting   =     84633.49467409   -92069.70773322
  entropy T*S    EENTRO =        -0.01994609
  eigenvalues    EBANDS =    -21668.25250434
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945354 eV

  energy without entropy =    -1001.17950745  energy(sigma->0) =    -1001.18948049


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




--------------------------------------- Iteration      5(  79)  ---------------------------------------


    POTLOK:  cpu time      0.5409: real time      0.5421
    SETDIJ:  cpu time      1.8388: real time      1.8435
    TRIAL :  cpu time      1.7019: real time      1.7064
    CORREC:  cpu time      3.2210: real time      3.2292
    CHARGE:  cpu time      0.1521: real time      0.1525
    --------------------------------------------
      LOOP:  cpu time      7.4558: real time      7.4750

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1131702E-06  (-0.1111200E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9960439 magnetization      -0.5518429

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.92049123
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78708243
  PAW double counting   =     84633.49675918   -92069.70847376
  entropy T*S    EENTRO =        -0.01994608
  eigenvalues    EBANDS =    -21668.25308198
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945343 eV

  energy without entropy =    -1001.17950735  energy(sigma->0) =    -1001.18948039


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




--------------------------------------- Iteration      5(  80)  ---------------------------------------


    POTLOK:  cpu time      0.5135: real time      0.5149
    SETDIJ:  cpu time      1.8531: real time      1.8578
    TRIAL :  cpu time      1.6954: real time      1.6999
    CORREC:  cpu time      3.1703: real time      3.1785
    CHARGE:  cpu time      0.1392: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3723: real time      7.3918

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1088483E-06  (-0.1067662E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9960018 magnetization      -0.5518427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.92128102
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78713427
  PAW double counting   =     84633.49876916   -92069.70918957
  entropy T*S    EENTRO =        -0.01994607
  eigenvalues    EBANDS =    -21668.25363810
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945332 eV

  energy without entropy =    -1001.17950725  energy(sigma->0) =    -1001.18948028


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




--------------------------------------- Iteration      5(  81)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8482: real time      1.8529
    TRIAL :  cpu time      1.7479: real time      1.7525
    CORREC:  cpu time      3.1802: real time      3.1884
    CHARGE:  cpu time      0.1430: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3741: real time      7.3934

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1051376E-06  (-0.1027140E-06)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9959613 magnetization      -0.5518426

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.92204249
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78718426
  PAW double counting   =     84633.50070157   -92069.70987737
  entropy T*S    EENTRO =        -0.01994606
  eigenvalues    EBANDS =    -21668.25417114
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945321 eV

  energy without entropy =    -1001.17950715  energy(sigma->0) =    -1001.18948018


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




--------------------------------------- Iteration      5(  82)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4555
    SETDIJ:  cpu time      1.8482: real time      1.8528
    TRIAL :  cpu time      1.7584: real time      1.7632
    CORREC:  cpu time      3.1386: real time      3.1467
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3404: real time      7.3597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1009175E-06  (-0.9849532E-07)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9959223 magnetization      -0.5518425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.92277698
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78723248
  PAW double counting   =     84633.50256326   -92069.71054118
  entropy T*S    EENTRO =        -0.01994605
  eigenvalues    EBANDS =    -21668.25468266
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945311 eV

  energy without entropy =    -1001.17950706  energy(sigma->0) =    -1001.18948008


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




--------------------------------------- Iteration      5(  83)  ---------------------------------------


    POTLOK:  cpu time      0.4757: real time      0.4769
    SETDIJ:  cpu time      1.8465: real time      1.8511
    TRIAL :  cpu time      1.7794: real time      1.7841
    CORREC:  cpu time      3.1727: real time      3.1811
    EDDIAG:  cpu time      0.5058: real time      0.5070
    CHARGE:  cpu time      0.1490: real time      0.1493
    --------------------------------------------
      LOOP:  cpu time      7.9300: real time      7.9508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9831274E-07  (-0.9466032E-07)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9958849 magnetization      -0.5518424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.14181890
  Ewald energy   TEWEN  =     -5332.99996248
  -Hartree energ DENC   =    -64361.92348270
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78727881
  PAW double counting   =     84633.50435024   -92069.71117899
  entropy T*S    EENTRO =        -0.01994604
  eigenvalues    EBANDS =    -21668.25517234
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19945301 eV

  energy without entropy =    -1001.17950697  energy(sigma->0) =    -1001.18947999


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


  average scaling for gradient   0.7646


 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 -90.3451       2 -54.7681       3 -51.7080       4 -55.0144       5 -53.7528
       6 -50.8200       7 -50.5835       8 -52.1580       9 -50.5757      10-103.8830
      11-105.2912      12-104.1843      13-104.5346      14-105.2687      15-103.9436
      16-105.5285      17-106.0877      18-105.9286      19-105.6117      20-105.1783
      21-105.2742      22-104.3925      23-105.3433      24 -85.2929      25 -86.0806
      26 -85.9581      27 -85.2738      28 -84.3476      29 -85.6387      30 -85.2764
      31 -83.9434      32 -86.7158      33 -85.6084      34 -84.2816      35 -85.2436
      36 -85.4885      37 -86.2533      38-125.9920      39-123.0335      40-125.5589
      41-126.5082      42-127.3725      43-126.1204      44-125.4444      45-124.9639
      46-122.8334      47-123.3991      48-126.5188      49-124.9069      50-125.5599
      51-125.6598      52-125.3204      53-124.7982      54-124.2744      55-122.9281
      56-123.2082      57-122.6557      58-125.3056      59-126.5159      60-127.0187
      61-125.9020      62-125.4716      63-125.1777      64-124.3895      65-125.2918
      66-124.9313      67-124.4876      68-125.4166      69-122.6379      70-125.6753
      71-126.8752      72-122.7663      73-126.2536      74-123.5196      75-123.1886
      76-124.9949      77-127.3674      78-126.8226      79-127.0384      80-123.0330
      81-126.8882      82-124.2621      83-122.4732      84-125.6641      85-123.8367
      86-125.4582      87-125.7557      88-124.7039      89-125.5128      90-124.1669
      91-125.5930      92-123.6482      93-123.2515      94-126.6865      95-126.9820
      96-126.4679      97-125.3131      98-124.1183      99-124.9287     100-125.7437
     101-125.0538     102-126.4693     103-124.8151     104-127.0705     105-122.7742
     106-123.9367     107-125.6173     108-124.5244     109-123.1971
 
 
 
 E-fermi :  -1.1106     XC(G=0):  -6.7656     alpha+bet : -6.2305

 Fermi energy:        -1.1106491676

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9675      1.00000
      2    -140.7225      1.00000
      3    -139.7086      1.00000
      4    -138.0949      1.00000
      5    -137.6271      1.00000
      6    -136.7538      1.00000
      7    -136.5110      1.00000
      8    -136.5065      1.00000
      9    -117.2400      1.00000
     10    -106.9095      1.00000
     11    -106.7545      1.00000
     12    -106.4351      1.00000
     13    -106.3520      1.00000
     14    -106.1673      1.00000
     15    -106.1142      1.00000
     16    -106.0934      1.00000
     17    -106.0923      1.00000
     18    -106.0046      1.00000
     19    -105.3585      1.00000
     20    -105.2139      1.00000
     21    -105.0108      1.00000
     22    -104.7656      1.00000
     23    -104.7073      1.00000
     24     -95.2018      1.00000
     25     -95.1901      1.00000
     26     -95.1677      1.00000
     27     -94.9643      1.00000
     28     -94.9370      1.00000
     29     -94.9236      1.00000
     30     -93.9766      1.00000
     31     -93.9394      1.00000
     32     -93.8315      1.00000
     33     -92.3820      1.00000
     34     -92.2750      1.00000
     35     -92.2695      1.00000
     36     -91.9252      1.00000
     37     -91.8102      1.00000
     38     -91.7909      1.00000
     39     -90.9792      1.00000
     40     -90.9670      1.00000
     41     -90.9529      1.00000
     42     -90.7572      1.00000
     43     -90.7318      1.00000
     44     -90.7241      1.00000
     45     -90.7236      1.00000
     46     -90.7055      1.00000
     47     -90.6949      1.00000
     48     -73.1633      1.00000
     49     -73.1513      1.00000
     50     -73.0926      1.00000
     51     -66.6846      1.00000
     52     -66.6252      1.00000
     53     -66.6036      1.00000
     54     -66.5168      1.00000
     55     -66.4864      1.00000
     56     -66.4433      1.00000
     57     -66.2001      1.00000
     58     -66.1728      1.00000
     59     -66.1418      1.00000
     60     -66.1159      1.00000
     61     -66.0674      1.00000
     62     -66.0322      1.00000
     63     -65.9238      1.00000
     64     -65.9052      1.00000
     65     -65.8826      1.00000
     66     -65.8590      1.00000
     67     -65.8542      1.00000
     68     -65.8491      1.00000
     69     -65.8447      1.00000
     70     -65.8429      1.00000
     71     -65.8335      1.00000
     72     -65.7937      1.00000
     73     -65.7844      1.00000
     74     -65.7700      1.00000
     75     -65.7640      1.00000
     76     -65.7407      1.00000
     77     -65.6843      1.00000
     78     -65.1080      1.00000
     79     -65.0889      1.00000
     80     -65.0608      1.00000
     81     -64.9914      1.00000
     82     -64.9541      1.00000
     83     -64.8811      1.00000
     84     -64.7870      1.00000
     85     -64.7363      1.00000
     86     -64.6911      1.00000
     87     -64.5380      1.00000
     88     -64.4965      1.00000
     89     -64.4603      1.00000
     90     -64.4495      1.00000
     91     -64.4466      1.00000
     92     -64.3951      1.00000
     93     -26.1219      1.00000
     94     -25.8660      1.00000
     95     -25.4008      1.00000
     96     -25.3089      1.00000
     97     -25.1213      1.00000
     98     -24.9787      1.00000
     99     -24.9415      1.00000
    100     -24.7886      1.00000
    101     -24.6708      1.00000
    102     -24.5255      1.00000
    103     -24.1748      1.00000
    104     -24.1123      1.00000
    105     -23.8439      1.00000
    106     -23.7403      1.00000
    107     -23.6758      1.00000
    108     -23.3885      1.00000
    109     -23.3715      1.00000
    110     -23.2443      1.00000
    111     -23.1476      1.00000
    112     -23.1120      1.00000
    113     -23.0635      1.00000
    114     -23.0378      1.00000
    115     -22.9989      1.00000
    116     -22.9835      1.00000
    117     -22.8795      1.00000
    118     -22.8074      1.00000
    119     -22.7174      1.00000
    120     -22.6816      1.00000
    121     -22.6690      1.00000
    122     -22.5834      1.00000
    123     -22.4313      1.00000
    124     -22.4129      1.00000
    125     -22.3436      1.00000
    126     -22.2946      1.00000
    127     -22.2098      1.00000
    128     -22.1822      1.00000
    129     -22.0916      1.00000
    130     -22.0696      1.00000
    131     -22.0459      1.00000
    132     -21.9799      1.00000
    133     -21.9373      1.00000
    134     -21.8638      1.00000
    135     -21.7574      1.00000
    136     -21.7140      1.00000
    137     -21.6729      1.00000
    138     -21.4373      1.00000
    139     -21.3611      1.00000
    140     -21.3221      1.00000
    141     -21.2141      1.00000
    142     -21.1159      1.00000
    143     -21.0242      1.00000
    144     -20.9340      1.00000
    145     -20.8571      1.00000
    146     -20.8058      1.00000
    147     -20.7029      1.00000
    148     -20.6058      1.00000
    149     -20.4360      1.00000
    150     -20.3072      1.00000
    151     -20.1587      1.00000
    152     -20.0726      1.00000
    153     -19.8133      1.00000
    154     -19.7492      1.00000
    155     -19.4997      1.00000
    156     -19.3694      1.00000
    157     -19.2308      1.00000
    158     -19.2111      1.00000
    159     -19.0931      1.00000
    160     -18.9448      1.00000
    161     -18.9346      1.00000
    162     -18.8485      1.00000
    163     -18.7598      1.00000
    164     -18.6387      1.00000
    165     -14.4806      1.00000
    166     -14.3056      1.00000
    167     -13.7588      1.00000
    168     -13.2376      1.00000
    169     -12.9324      1.00000
    170     -12.7225      1.00000
    171     -12.6491      1.00000
    172     -12.5516      1.00000
    173     -12.2167      1.00000
    174     -12.0796      1.00000
    175     -11.6115      1.00000
    176     -11.4364      1.00000
    177     -11.3600      1.00000
    178     -11.0598      1.00000
    179     -10.9518      1.00000
    180     -10.8180      1.00000
    181     -10.7413      1.00000
    182     -10.5452      1.00000
    183     -10.4799      1.00000
    184     -10.4208      1.00000
    185     -10.3432      1.00000
    186     -10.3008      1.00000
    187     -10.2406      1.00000
    188     -10.1330      1.00000
    189     -10.0431      1.00000
    190      -9.8824      1.00000
    191      -9.8213      1.00000
    192      -9.6932      1.00000
    193      -9.6081      1.00000
    194      -9.5977      1.00000
    195      -9.4520      1.00000
    196      -9.4068      1.00000
    197      -9.2831      1.00000
    198      -9.2421      1.00000
    199      -9.1410      1.00000
    200      -9.0721      1.00000
    201      -8.9848      1.00000
    202      -8.9529      1.00000
    203      -8.8908      1.00000
    204      -8.8006      1.00000
    205      -8.7637      1.00000
    206      -8.6865      1.00000
    207      -8.6486      1.00000
    208      -8.6224      1.00000
    209      -8.4990      1.00000
    210      -8.4952      1.00000
    211      -8.4717      1.00000
    212      -8.4302      1.00000
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    224      -7.5860      1.00000
    225      -7.5539      1.00000
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    384      -1.4063      1.00000
    385      -1.1431      0.79747
    386      -1.0842      0.20253
    387       2.7659      0.00000
    388       3.2289      0.00000
    389       3.4010      0.00000
    390       3.9261      0.00000
    391       4.3526      0.00000
    392       4.4542      0.00000
    393       4.5866      0.00000
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    411       6.0542      0.00000
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    414       6.1739      0.00000
    415       6.2414      0.00000
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    417       6.2966      0.00000
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    420       6.4261      0.00000
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    450       7.5870      0.00000
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    478       8.4373      0.00000
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    519       9.7997      0.00000
    520       9.8346      0.00000
 Fermi energy:        -1.1106491676

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9675      1.00000
      2    -140.7225      1.00000
      3    -139.7087      1.00000
      4    -138.0949      1.00000
      5    -137.6271      1.00000
      6    -136.7537      1.00000
      7    -136.5110      1.00000
      8    -136.5054      1.00000
      9    -118.2347      1.00000
     10    -106.9096      1.00000
     11    -106.7545      1.00000
     12    -106.4351      1.00000
     13    -106.3518      1.00000
     14    -106.1673      1.00000
     15    -106.1142      1.00000
     16    -106.0934      1.00000
     17    -106.0923      1.00000
     18    -106.0046      1.00000
     19    -105.3585      1.00000
     20    -105.2138      1.00000
     21    -105.0107      1.00000
     22    -104.7656      1.00000
     23    -104.7071      1.00000
     24     -95.2018      1.00000
     25     -95.1901      1.00000
     26     -95.1677      1.00000
     27     -94.9643      1.00000
     28     -94.9370      1.00000
     29     -94.9236      1.00000
     30     -93.9767      1.00000
     31     -93.9395      1.00000
     32     -93.8314      1.00000
     33     -92.3820      1.00000
     34     -92.2750      1.00000
     35     -92.2695      1.00000
     36     -91.9252      1.00000
     37     -91.8102      1.00000
     38     -91.7909      1.00000
     39     -90.9792      1.00000
     40     -90.9670      1.00000
     41     -90.9529      1.00000
     42     -90.7572      1.00000
     43     -90.7303      1.00000
     44     -90.7241      1.00000
     45     -90.7222      1.00000
     46     -90.7036      1.00000
     47     -90.6949      1.00000
     48     -74.6519      1.00000
     49     -74.2121      1.00000
     50     -73.4175      1.00000
     51     -66.6846      1.00000
     52     -66.6252      1.00000
     53     -66.6037      1.00000
     54     -66.5169      1.00000
     55     -66.4864      1.00000
     56     -66.4433      1.00000
     57     -66.2001      1.00000
     58     -66.1728      1.00000
     59     -66.1416      1.00000
     60     -66.1159      1.00000
     61     -66.0673      1.00000
     62     -66.0321      1.00000
     63     -65.9238      1.00000
     64     -65.9052      1.00000
     65     -65.8826      1.00000
     66     -65.8590      1.00000
     67     -65.8542      1.00000
     68     -65.8491      1.00000
     69     -65.8447      1.00000
     70     -65.8429      1.00000
     71     -65.8335      1.00000
     72     -65.7936      1.00000
     73     -65.7844      1.00000
     74     -65.7701      1.00000
     75     -65.7640      1.00000
     76     -65.7407      1.00000
     77     -65.6843      1.00000
     78     -65.1079      1.00000
     79     -65.0889      1.00000
     80     -65.0608      1.00000
     81     -64.9914      1.00000
     82     -64.9541      1.00000
     83     -64.8811      1.00000
     84     -64.7868      1.00000
     85     -64.7361      1.00000
     86     -64.6908      1.00000
     87     -64.5380      1.00000
     88     -64.4965      1.00000
     89     -64.4600      1.00000
     90     -64.4492      1.00000
     91     -64.4466      1.00000
     92     -64.3947      1.00000
     93     -26.1280      1.00000
     94     -25.8660      1.00000
     95     -25.4121      1.00000
     96     -25.3350      1.00000
     97     -25.1219      1.00000
     98     -24.9793      1.00000
     99     -24.9417      1.00000
    100     -24.7886      1.00000
    101     -24.6708      1.00000
    102     -24.5255      1.00000
    103     -24.1751      1.00000
    104     -24.1123      1.00000
    105     -23.8591      1.00000
    106     -23.7488      1.00000
    107     -23.7082      1.00000
    108     -23.4071      1.00000
    109     -23.3772      1.00000
    110     -23.2477      1.00000
    111     -23.1574      1.00000
    112     -23.1201      1.00000
    113     -23.0680      1.00000
    114     -23.0460      1.00000
    115     -23.0078      1.00000
    116     -22.9839      1.00000
    117     -22.8798      1.00000
    118     -22.8622      1.00000
    119     -22.7183      1.00000
    120     -22.6937      1.00000
    121     -22.6724      1.00000
    122     -22.5857      1.00000
    123     -22.4315      1.00000
    124     -22.4132      1.00000
    125     -22.3437      1.00000
    126     -22.2952      1.00000
    127     -22.2098      1.00000
    128     -22.1823      1.00000
    129     -22.0917      1.00000
    130     -22.0696      1.00000
    131     -22.0460      1.00000
    132     -21.9800      1.00000
    133     -21.9374      1.00000
    134     -21.8641      1.00000
    135     -21.7575      1.00000
    136     -21.7141      1.00000
    137     -21.6732      1.00000
    138     -21.4395      1.00000
    139     -21.3743      1.00000
    140     -21.3278      1.00000
    141     -21.2466      1.00000
    142     -21.1998      1.00000
    143     -21.0541      1.00000
    144     -20.9377      1.00000
    145     -20.8594      1.00000
    146     -20.8088      1.00000
    147     -20.7091      1.00000
    148     -20.6061      1.00000
    149     -20.4383      1.00000
    150     -20.3110      1.00000
    151     -20.2201      1.00000
    152     -20.0746      1.00000
    153     -19.8135      1.00000
    154     -19.7495      1.00000
    155     -19.4998      1.00000
    156     -19.3698      1.00000
    157     -19.2348      1.00000
    158     -19.2164      1.00000
    159     -19.1475      1.00000
    160     -18.9772      1.00000
    161     -18.9544      1.00000
    162     -18.8819      1.00000
    163     -18.8000      1.00000
    164     -18.7330      1.00000
    165     -14.4832      1.00000
    166     -14.3057      1.00000
    167     -13.7598      1.00000
    168     -13.2483      1.00000
    169     -12.9356      1.00000
    170     -12.7235      1.00000
    171     -12.6518      1.00000
    172     -12.5540      1.00000
    173     -12.2170      1.00000
    174     -12.0797      1.00000
    175     -11.6157      1.00000
    176     -11.4414      1.00000
    177     -11.3616      1.00000
    178     -11.0662      1.00000
    179     -10.9615      1.00000
    180     -10.8250      1.00000
    181     -10.7419      1.00000
    182     -10.5520      1.00000
    183     -10.4886      1.00000
    184     -10.4252      1.00000
    185     -10.3493      1.00000
    186     -10.3083      1.00000
    187     -10.2456      1.00000
    188     -10.1381      1.00000
    189     -10.0514      1.00000
    190      -9.8909      1.00000
    191      -9.8433      1.00000
    192      -9.7096      1.00000
    193      -9.6319      1.00000
    194      -9.6055      1.00000
    195      -9.4565      1.00000
    196      -9.4095      1.00000
    197      -9.2850      1.00000
    198      -9.2451      1.00000
    199      -9.1427      1.00000
    200      -9.0730      1.00000
    201      -8.9864      1.00000
    202      -8.9555      1.00000
    203      -8.8970      1.00000
    204      -8.8011      1.00000
    205      -8.7662      1.00000
    206      -8.6877      1.00000
    207      -8.6524      1.00000
    208      -8.6268      1.00000
    209      -8.5302      1.00000
    210      -8.4993      1.00000
    211      -8.4771      1.00000
    212      -8.4356      1.00000
    213      -8.3116      1.00000
    214      -8.2394      1.00000
    215      -8.1375      1.00000
    216      -7.9588      1.00000
    217      -7.9418      1.00000
    218      -7.8892      1.00000
    219      -7.8815      1.00000
    220      -7.8435      1.00000
    221      -7.7268      1.00000
    222      -7.6924      1.00000
    223      -7.6744      1.00000
    224      -7.5929      1.00000
    225      -7.5613      1.00000
    226      -7.5277      1.00000
    227      -7.5120      1.00000
    228      -7.4608      1.00000
    229      -7.4235      1.00000
    230      -7.3771      1.00000
    231      -7.3077      1.00000
    232      -7.2777      1.00000
    233      -7.2301      1.00000
    234      -7.1856      1.00000
    235      -7.0673      1.00000
    236      -6.9581      1.00000
    237      -6.9355      1.00000
    238      -6.8534      1.00000
    239      -6.8481      1.00000
    240      -6.7707      1.00000
    241      -6.7096      1.00000
    242      -6.6266      1.00000
    243      -6.5415      1.00000
    244      -6.5096      1.00000
    245      -6.4511      1.00000
    246      -6.4265      1.00000
    247      -6.3733      1.00000
    248      -6.3424      1.00000
    249      -6.3154      1.00000
    250      -6.2730      1.00000
    251      -6.2331      1.00000
    252      -6.1718      1.00000
    253      -6.1392      1.00000
    254      -6.1237      1.00000
    255      -6.1123      1.00000
    256      -6.0932      1.00000
    257      -6.0779      1.00000
    258      -6.0474      1.00000
    259      -5.9798      1.00000
    260      -5.9383      1.00000
    261      -5.9060      1.00000
    262      -5.8838      1.00000
    263      -5.8462      1.00000
    264      -5.8234      1.00000
    265      -5.8054      1.00000
    266      -5.7966      1.00000
    267      -5.7730      1.00000
    268      -5.7572      1.00000
    269      -5.7379      1.00000
    270      -5.7238      1.00000
    271      -5.6619      1.00000
    272      -5.6380      1.00000
    273      -5.6180      1.00000
    274      -5.6097      1.00000
    275      -5.6042      1.00000
    276      -5.5415      1.00000
    277      -5.5358      1.00000
    278      -5.5206      1.00000
    279      -5.5033      1.00000
    280      -5.4710      1.00000
    281      -5.4506      1.00000
    282      -5.4315      1.00000
    283      -5.3733      1.00000
    284      -5.3373      1.00000
    285      -5.3285      1.00000
    286      -5.3123      1.00000
    287      -5.2766      1.00000
    288      -5.2532      1.00000
    289      -5.2332      1.00000
    290      -5.2153      1.00000
    291      -5.1964      1.00000
    292      -5.1466      1.00000
    293      -5.1176      1.00000
    294      -5.0948      1.00000
    295      -5.0779      1.00000
    296      -5.0049      1.00000
    297      -4.9369      1.00000
    298      -4.9168      1.00000
    299      -4.8556      1.00000
    300      -4.8438      1.00000
    301      -4.7887      1.00000
    302      -4.7792      1.00000
    303      -4.7409      1.00000
    304      -4.6886      1.00000
    305      -4.6549      1.00000
    306      -4.6238      1.00000
    307      -4.6055      1.00000
    308      -4.5335      1.00000
    309      -4.4857      1.00000
    310      -4.4631      1.00000
    311      -4.4482      1.00000
    312      -4.3710      1.00000
    313      -4.3568      1.00000
    314      -4.3311      1.00000
    315      -4.3073      1.00000
    316      -4.3008      1.00000
    317      -4.2823      1.00000
    318      -4.2499      1.00000
    319      -4.2172      1.00000
    320      -4.1891      1.00000
    321      -4.1830      1.00000
    322      -4.1603      1.00000
    323      -4.1530      1.00000
    324      -4.0945      1.00000
    325      -4.0729      1.00000
    326      -4.0279      1.00000
    327      -3.9748      1.00000
    328      -3.9578      1.00000
    329      -3.9243      1.00000
    330      -3.8813      1.00000
    331      -3.8494      1.00000
    332      -3.8463      1.00000
    333      -3.8046      1.00000
    334      -3.7997      1.00000
    335      -3.7905      1.00000
    336      -3.7471      1.00000
    337      -3.7394      1.00000
    338      -3.6919      1.00000
    339      -3.6862      1.00000
    340      -3.6392      1.00000
    341      -3.6015      1.00000
    342      -3.5875      1.00000
    343      -3.5559      1.00000
    344      -3.4906      1.00000
    345      -3.4807      1.00000
    346      -3.4348      1.00000
    347      -3.4146      1.00000
    348      -3.3708      1.00000
    349      -3.3496      1.00000
    350      -3.2683      1.00000
    351      -3.2205      1.00000
    352      -3.2029      1.00000
    353      -3.1595      1.00000
    354      -3.1038      1.00000
    355      -3.0899      1.00000
    356      -3.0639      1.00000
    357      -3.0351      1.00000
    358      -2.9808      1.00000
    359      -2.9423      1.00000
    360      -2.9342      1.00000
    361      -2.8975      1.00000
    362      -2.8672      1.00000
    363      -2.8272      1.00000
    364      -2.7526      1.00000
    365      -2.7390      1.00000
    366      -2.7077      1.00000
    367      -2.6607      1.00000
    368      -2.6200      1.00000
    369      -2.5834      1.00000
    370      -2.5486      1.00000
    371      -2.4900      1.00000
    372      -2.4577      1.00000
    373      -2.4463      1.00000
    374      -2.3746      1.00000
    375      -2.2477      1.00000
    376      -2.1841      1.00000
    377      -2.0781      1.00000
    378      -1.8902      1.00000
    379      -1.8731      1.00000
    380      -1.7715      1.00000
    381      -1.7578      1.00000
    382      -1.6820      1.00000
    383      -1.6554      1.00000
    384      -1.6219      1.00000
    385      -1.4444      1.00000
    386      -1.4073      1.00000
    387       2.7534      0.00000
    388       3.1849      0.00000
    389       3.3957      0.00000
    390       3.8661      0.00000
    391       4.3502      0.00000
    392       4.4505      0.00000
    393       4.5852      0.00000
    394       4.7460      0.00000
    395       5.0434      0.00000
    396       5.0921      0.00000
    397       5.1348      0.00000
    398       5.2052      0.00000
    399       5.4232      0.00000
    400       5.5046      0.00000
    401       5.5520      0.00000
    402       5.5952      0.00000
    403       5.6559      0.00000
    404       5.6767      0.00000
    405       5.7097      0.00000
    406       5.7725      0.00000
    407       5.7957      0.00000
    408       5.9011      0.00000
    409       5.9969      0.00000
    410       6.0208      0.00000
    411       6.0529      0.00000
    412       6.1326      0.00000
    413       6.1611      0.00000
    414       6.1646      0.00000
    415       6.2389      0.00000
    416       6.2509      0.00000
    417       6.2867      0.00000
    418       6.3442      0.00000
    419       6.3813      0.00000
    420       6.4235      0.00000
    421       6.4437      0.00000
    422       6.5383      0.00000
    423       6.5840      0.00000
    424       6.6522      0.00000
    425       6.6791      0.00000
    426       6.7201      0.00000
    427       6.7898      0.00000
    428       6.8114      0.00000
    429       6.9564      0.00000
    430       6.9820      0.00000
    431       6.9973      0.00000
    432       7.0496      0.00000
    433       7.0770      0.00000
    434       7.0966      0.00000
    435       7.1113      0.00000
    436       7.1218      0.00000
    437       7.1455      0.00000
    438       7.1872      0.00000
    439       7.2136      0.00000
    440       7.2971      0.00000
    441       7.3180      0.00000
    442       7.3474      0.00000
    443       7.3855      0.00000
    444       7.4132      0.00000
    445       7.4453      0.00000
    446       7.4589      0.00000
    447       7.5238      0.00000
    448       7.5393      0.00000
    449       7.5623      0.00000
    450       7.5859      0.00000
    451       7.6077      0.00000
    452       7.6611      0.00000
    453       7.6912      0.00000
    454       7.7335      0.00000
    455       7.7972      0.00000
    456       7.8347      0.00000
    457       7.8558      0.00000
    458       7.8563      0.00000
    459       7.8889      0.00000
    460       7.9156      0.00000
    461       7.9617      0.00000
    462       7.9991      0.00000
    463       8.0287      0.00000
    464       8.0532      0.00000
    465       8.0619      0.00000
    466       8.0815      0.00000
    467       8.1378      0.00000
    468       8.1458      0.00000
    469       8.1649      0.00000
    470       8.2010      0.00000
    471       8.2402      0.00000
    472       8.2572      0.00000
    473       8.2919      0.00000
    474       8.3066      0.00000
    475       8.3137      0.00000
    476       8.4011      0.00000
    477       8.4075      0.00000
    478       8.4330      0.00000
    479       8.4783      0.00000
    480       8.4984      0.00000
    481       8.5303      0.00000
    482       8.5653      0.00000
    483       8.5938      0.00000
    484       8.6138      0.00000
    485       8.6361      0.00000
    486       8.7166      0.00000
    487       8.7249      0.00000
    488       8.7537      0.00000
    489       8.8126      0.00000
    490       8.8275      0.00000
    491       8.8660      0.00000
    492       8.8760      0.00000
    493       8.9245      0.00000
    494       8.9361      0.00000
    495       8.9732      0.00000
    496       9.0086      0.00000
    497       9.0323      0.00000
    498       9.0822      0.00000
    499       9.1004      0.00000
    500       9.1169      0.00000
    501       9.1545      0.00000
    502       9.2013      0.00000
    503       9.2160      0.00000
    504       9.2468      0.00000
    505       9.2600      0.00000
    506       9.3009      0.00000
    507       9.3302      0.00000
    508       9.3712      0.00000
    509       9.4502      0.00000
    510       9.4536      0.00000
    511       9.4979      0.00000
    512       9.5112      0.00000
    513       9.5541      0.00000
    514       9.6021      0.00000
    515       9.6180      0.00000
    516       9.6586      0.00000
    517       9.6761      0.00000
    518       9.7436      0.00000
    519       9.7971      0.00000
    520       9.8298      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
-79.688  16.714 -16.696   0.113  -0.103   0.002   0.099  -0.089
 16.714   3.730  -6.571  -0.017   0.023   0.003  -0.015   0.021
-16.696  -6.571  15.588   0.032  -0.030   0.003   0.017  -0.018
  0.113  -0.017   0.032 -75.412  -0.026  -0.020 -65.716  -0.023
 -0.103   0.023  -0.030  -0.026 -75.400   0.020  -0.023 -65.702
  0.002   0.003   0.003  -0.020   0.020 -75.420  -0.027   0.016
  0.099  -0.015   0.017 -65.716  -0.023  -0.027 -57.319  -0.020
 -0.089   0.021  -0.018  -0.023 -65.702   0.016  -0.020 -57.306
  0.002   0.002  -0.001  -0.027   0.016 -65.726  -0.030   0.013
  0.068  -0.012  -0.015   7.223  -0.000   0.072   3.862   0.001
 -0.085  -0.005   0.024  -0.000   7.189   0.011   0.001   3.825
 -0.009  -0.009   0.001   0.072   0.011   7.241   0.084   0.011
 -0.042  -0.034   0.021   0.004   0.010   0.079   0.004   0.008
 -0.036   0.006  -0.006  -0.099   0.103   0.010  -0.085   0.088
  0.023   0.005  -0.001  -0.036  -0.090  -0.013  -0.033  -0.077
  0.024  -0.010   0.010   0.010  -0.021  -0.087   0.008  -0.018
 -0.008  -0.004   0.003  -0.087   0.006  -0.003  -0.076   0.005
 -0.054   0.026   0.197   0.004  -0.011  -0.060   0.002  -0.008
  0.011   0.005   0.068   0.077  -0.082  -0.011   0.069  -0.071
  0.016  -0.012  -0.096   0.023   0.083   0.009   0.023   0.072
 -0.015  -0.000  -0.036  -0.011   0.020   0.071  -0.008   0.016
 -0.007   0.004   0.031   0.062  -0.003   0.001   0.056  -0.003
  0.124   0.057  -0.079  -0.007   0.012   0.035  -0.009   0.012
  0.007   0.002  -0.043  -0.050   0.063   0.012  -0.043   0.053
 -0.045  -0.016   0.056  -0.003  -0.064  -0.010  -0.000  -0.059
  0.011   0.003   0.021   0.012  -0.018  -0.046   0.012  -0.017
  0.016   0.007  -0.013  -0.033   0.002   0.006  -0.025   0.001
 -0.002   0.000   0.005   0.004   0.010  -0.017   0.004   0.007
 -0.001  -0.001   0.009  -0.021  -0.091   0.030  -0.018  -0.066
  0.000  -0.002   0.005   0.052  -0.065  -0.044   0.037  -0.046
  0.005  -0.001  -0.016  -0.050  -0.044   0.046  -0.041  -0.039
 -0.002   0.001  -0.001  -0.044   0.053   0.024  -0.036   0.038
  0.003  -0.001  -0.006  -0.006  -0.022  -0.016  -0.008  -0.016
 -0.003  -0.000   0.010   0.017   0.002  -0.004   0.007   0.001
  0.004   0.001  -0.000  -0.024  -0.030  -0.012  -0.020  -0.028
 -0.002   0.008  -0.004   0.062   0.248  -0.101   0.060   0.233
 -0.002   0.009  -0.016  -0.154   0.212   0.165  -0.141   0.189
 -0.010  -0.005  -0.000   0.169   0.160  -0.147   0.155   0.146
  0.006  -0.004   0.013   0.165  -0.177  -0.055   0.147  -0.158
 -0.005  -0.000  -0.004   0.027   0.067   0.054   0.026   0.062
  0.007   0.006  -0.002   0.009  -0.003   0.006  -0.001  -0.004
 pseudopotential strength for first ion, spin component:           2
-79.735  16.908 -16.839   0.099  -0.063   0.013   0.088  -0.057
 16.908   3.728  -6.520  -0.011   0.006  -0.002  -0.010   0.005
-16.839  -6.520  15.660   0.015   0.007   0.015   0.003   0.014
  0.099  -0.011   0.015 -76.015   0.159   0.330 -66.232   0.130
 -0.063   0.006   0.007   0.159 -76.444  -0.061   0.130 -66.592
  0.013  -0.002   0.015   0.330  -0.061 -75.896   0.275  -0.048
  0.088  -0.010   0.003 -66.232   0.130   0.275 -57.760   0.106
 -0.057   0.005   0.014   0.130 -66.592  -0.048   0.106 -58.063
  0.011  -0.002   0.010   0.275  -0.048 -66.133   0.230  -0.038
  0.047  -0.013  -0.004   6.830   0.111   0.198   3.530   0.104
 -0.032   0.001   0.015   0.111   6.600  -0.052   0.104   3.324
  0.008  -0.007  -0.008   0.198  -0.052   6.904   0.184  -0.050
  0.351  -0.087   0.068   0.003  -0.005   0.082   0.003  -0.004
  0.167  -0.050   0.067  -0.065   0.065  -0.005  -0.060   0.059
 -0.302   0.067  -0.065  -0.058  -0.068   0.004  -0.050  -0.060
 -0.064   0.024  -0.037  -0.005   0.009  -0.065  -0.004   0.006
  0.063  -0.016   0.017  -0.085  -0.000  -0.001  -0.075   0.001
 -0.371   0.046   0.075   0.003   0.008  -0.062   0.001   0.006
 -0.185   0.034   0.036   0.033  -0.036   0.008   0.033  -0.034
  0.297  -0.040  -0.018   0.048   0.053  -0.009   0.042   0.048
  0.080  -0.018  -0.031   0.008  -0.015   0.043   0.006  -0.012
 -0.067   0.010   0.012   0.057   0.005  -0.001   0.052   0.003
  0.359   0.037   0.053   0.001  -0.011   0.033  -0.002  -0.009
  0.184   0.009   0.025   0.006   0.004  -0.011   0.009  -0.000
 -0.270  -0.010  -0.056  -0.032  -0.021   0.010  -0.027  -0.019
 -0.084  -0.005  -0.010  -0.011   0.026  -0.010  -0.009   0.023
  0.065   0.005   0.008  -0.025  -0.008   0.008  -0.018  -0.008
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.002  -0.003
  0.002  -0.001  -0.011   0.012   0.026  -0.013   0.009   0.025
  0.004  -0.000  -0.017  -0.026   0.018   0.014  -0.024   0.018
  0.006   0.000  -0.017   0.019   0.005  -0.018   0.015   0.002
 -0.004  -0.000   0.014   0.014  -0.013  -0.016   0.011  -0.013
  0.004  -0.000  -0.013   0.005   0.007   0.008   0.002   0.007
 -0.003  -0.001   0.008  -0.002  -0.002  -0.002  -0.006  -0.001
  0.002   0.003   0.003  -0.015   0.019  -0.109  -0.012   0.016
  0.001  -0.002   0.011  -0.027  -0.219   0.014  -0.025  -0.178
  0.003  -0.006   0.007   0.182  -0.171  -0.056   0.152  -0.140
 -0.007  -0.007  -0.002  -0.058   0.035   0.070  -0.053   0.025
  0.001   0.006  -0.006  -0.056   0.119   0.142  -0.050   0.098
 -0.004  -0.004   0.003   0.033  -0.052  -0.006   0.023  -0.043
  0.004   0.005   0.008   0.105   0.009  -0.017   0.080   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.004   0.001  -0.002  -0.000  -0.002   0.002   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001
 -0.004   0.833   0.002  -0.194   0.276   0.027   0.208  -0.296  -0.027  -0.005   0.008   0.001   0.238   0.030  -0.054  -0.001
  0.004   0.002   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.001
  0.001  -0.194  -0.001   3.204  -0.497  -0.602  -1.291   0.535   0.641   0.035  -0.013  -0.015   0.066  -0.004  -0.062  -0.074
 -0.002   0.276  -0.000  -0.497   3.740   0.347   0.534  -1.864  -0.375  -0.013   0.050   0.009   0.012  -0.015   0.072   0.040
 -0.000   0.027  -0.000  -0.602   0.347   2.913   0.640  -0.375  -0.979  -0.015   0.009   0.027   0.030  -0.039  -0.020  -0.009
 -0.002   0.208   0.001  -1.291   0.534   0.640   1.386  -0.575  -0.680  -0.035   0.014   0.017  -0.072   0.007   0.067   0.079
  0.002  -0.296  -0.000   0.535  -1.864  -0.375  -0.575   1.999   0.406   0.014  -0.051  -0.010  -0.013   0.014  -0.077  -0.043
  0.000  -0.027   0.000   0.641  -0.375  -0.979  -0.680   0.406   1.052   0.017  -0.010  -0.027  -0.033   0.041   0.022   0.011
 -0.000  -0.005  -0.000   0.035  -0.013  -0.015  -0.035   0.014   0.017   0.001  -0.000  -0.000   0.002  -0.002  -0.002  -0.002
 -0.000   0.008  -0.000  -0.013   0.050   0.009   0.014  -0.051  -0.010  -0.000   0.001   0.000   0.001   0.001   0.001   0.000
 -0.000   0.001  -0.000  -0.015   0.009   0.027   0.017  -0.010  -0.027  -0.000   0.000   0.001   0.001  -0.001  -0.001  -0.002
  0.002   0.238  -0.001   0.066   0.012   0.030  -0.072  -0.013  -0.033   0.002   0.001   0.001   1.998   0.016  -0.002  -0.014
  0.001   0.030  -0.001  -0.004  -0.015  -0.039   0.007   0.014   0.041  -0.002   0.001  -0.001   0.016   1.746   0.150   0.222
 -0.001  -0.054   0.001  -0.062   0.072  -0.020   0.067  -0.077   0.022  -0.002   0.001  -0.001  -0.002   0.150   1.948  -0.122
 -0.001  -0.001   0.001  -0.074   0.040  -0.009   0.079  -0.043   0.011  -0.002   0.000  -0.002  -0.014   0.222  -0.122   1.858
  0.000   0.031  -0.000  -0.062   0.021  -0.029   0.068  -0.023   0.032  -0.003   0.001  -0.001  -0.002  -0.022   0.014   0.021
  0.002  -0.070  -0.000  -0.011  -0.032  -0.001   0.012   0.035   0.002  -0.000  -0.001  -0.000  -0.038   0.006  -0.008  -0.003
  0.001  -0.062  -0.000   0.067  -0.076  -0.028  -0.073   0.084   0.031   0.002  -0.002  -0.001   0.007  -0.021  -0.014  -0.015
 -0.001   0.039   0.000  -0.025  -0.006   0.029   0.028   0.006  -0.031  -0.001  -0.000   0.001  -0.008  -0.013  -0.040   0.012
 -0.000   0.041   0.000  -0.023   0.022   0.019   0.025  -0.023  -0.021  -0.001   0.001   0.001  -0.004  -0.015   0.013  -0.036
  0.000  -0.016  -0.000   0.033  -0.027  -0.007  -0.036   0.029   0.008   0.001  -0.001  -0.000   0.002   0.001  -0.004  -0.005
 -0.000  -0.009  -0.000  -0.002  -0.004   0.000   0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.001
 -0.000  -0.007  -0.000   0.008  -0.010  -0.004  -0.009   0.011   0.004   0.000  -0.000  -0.000   0.001   0.004  -0.002  -0.003
  0.000   0.005   0.000  -0.003  -0.002   0.004   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.000  -0.002   0.001   0.002
  0.000   0.005   0.000  -0.003   0.002   0.002   0.003  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.003   0.002   0.002
 -0.000  -0.002  -0.000   0.004  -0.003  -0.001  -0.004   0.004   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.001  -0.005  -0.000  -0.005  -0.002   0.038   0.008   0.002  -0.027  -0.000  -0.000   0.001   0.004  -0.001  -0.001  -0.001
 -0.000   0.022   0.000  -0.027   0.093   0.022   0.029  -0.084  -0.021  -0.001   0.002   0.001   0.003  -0.002   0.006   0.002
 -0.000   0.028   0.000  -0.051   0.069   0.024   0.046  -0.064  -0.026  -0.001   0.002   0.001  -0.003  -0.004   0.002   0.008
 -0.001   0.009   0.000  -0.004  -0.001  -0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.000   0.003   0.007  -0.001
  0.001  -0.014  -0.000   0.020  -0.051  -0.040  -0.022   0.049   0.034   0.001  -0.001  -0.001   0.003   0.006   0.003   0.001
 -0.001   0.015   0.000  -0.030   0.022  -0.004   0.028  -0.021   0.003  -0.001   0.001  -0.000  -0.002  -0.003   0.003   0.008
  0.001   0.006   0.000  -0.048   0.012   0.023   0.039  -0.014  -0.023  -0.001   0.000   0.001   0.003  -0.003   0.001   0.002
  0.000  -0.000  -0.000   0.000  -0.000   0.007   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.002   0.010   0.003   0.002  -0.005  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.006   0.007   0.001   0.003  -0.004  -0.002  -0.000   0.000   0.000  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   0.000
  0.000  -0.001  -0.000   0.001  -0.004  -0.006  -0.002   0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000   0.001   0.000  -0.003   0.002  -0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.008   0.001   0.002   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.001  -0.040   0.001   0.041  -0.031  -0.023  -0.044   0.033   0.024   0.001  -0.001  -0.001   0.024  -0.117   0.056   0.095
 -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   0.001  -0.000  -0.000
  0.000   0.041  -0.000  -0.038   0.034   0.020   0.036  -0.031  -0.021  -0.002   0.002   0.001  -0.007   0.096  -0.057  -0.075
  0.001  -0.031   0.000   0.034  -0.038  -0.020  -0.031   0.029   0.018   0.002  -0.003  -0.001   0.004  -0.098   0.051   0.078
 -0.000  -0.023   0.000   0.020  -0.020  -0.018  -0.021   0.019   0.015   0.001  -0.001  -0.001   0.013  -0.057   0.032   0.046
 -0.000  -0.044   0.000   0.036  -0.031  -0.021  -0.032   0.028   0.021   0.001  -0.001  -0.001   0.008  -0.104   0.061   0.081
 -0.001   0.033  -0.000  -0.031   0.029   0.019   0.028  -0.018  -0.016  -0.001   0.001   0.001  -0.004   0.106  -0.055  -0.084
  0.000   0.024  -0.000  -0.021   0.018   0.015   0.021  -0.016  -0.011  -0.001   0.001   0.001  -0.014   0.062  -0.034  -0.050
 -0.000   0.001  -0.000  -0.002   0.002   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.002  -0.003
  0.000  -0.001   0.000   0.002  -0.003  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.004   0.002   0.003
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.002
  0.000   0.024   0.000  -0.007   0.004   0.013   0.008  -0.004  -0.014  -0.000  -0.000   0.000  -0.008   0.033  -0.016  -0.027
 -0.000  -0.117   0.001   0.096  -0.098  -0.057  -0.104   0.106   0.062   0.003  -0.004  -0.002   0.033  -0.279   0.147   0.221
  0.000   0.056  -0.000  -0.057   0.051   0.032   0.061  -0.055  -0.034  -0.002   0.002   0.001  -0.016   0.147  -0.078  -0.117
  0.000   0.095  -0.000  -0.075   0.078   0.046   0.081  -0.084  -0.050  -0.003   0.003   0.002  -0.027   0.221  -0.117  -0.176
 -0.000  -0.007   0.000   0.004  -0.008  -0.006  -0.005   0.009   0.006   0.000  -0.000  -0.000   0.002  -0.020   0.011   0.016
 -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.006  -0.003  -0.001   0.003
 -0.001   0.015  -0.000  -0.012   0.012   0.007   0.012  -0.012  -0.007  -0.000   0.000   0.000  -0.004   0.044  -0.022  -0.031
  0.001  -0.008   0.000   0.006  -0.006  -0.004  -0.006   0.006   0.004   0.000  -0.000  -0.000  -0.000  -0.022   0.015   0.018
  0.000  -0.012   0.000   0.009  -0.009  -0.006  -0.009   0.010   0.006   0.000  -0.000  -0.000   0.003  -0.031   0.018   0.029
 -0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.004  -0.002  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -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  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.001  -0.001   0.000   0.003  -0.002  -0.004  -0.001  -0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.002   0.001   0.002
  0.001  -0.000   0.000   0.003  -0.004   0.000   0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.005   0.003   0.002
  0.000   0.001   0.000   0.002   0.005  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.002   0.002  -0.003  -0.001
 -0.001  -0.001  -0.000   0.001   0.002   0.003  -0.002   0.002   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.001
  0.000  -0.001   0.000   0.004  -0.001   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.005   0.002   0.001
 -0.000  -0.001   0.000   0.003  -0.001  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.004   0.001   0.003
 -0.000  -0.000   0.000  -0.000   0.000  -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  -0.004  -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   0.000   0.003  -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   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.003   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0077: real time      0.0077
    FORNL :  cpu time      0.2577: real time      0.2585
    STRESS:  cpu time      2.7293: real time      2.7362
    FORCOR:  cpu time      0.4125: real time      0.4136
    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  1014.14182  1014.14182  1014.14182
  Ewald    -378.21522  -963.71799 -3991.41310 -1170.31314    37.45756 -1603.06670
  Hartree 22712.10764 22110.13387 19539.68265 -1081.44992   109.21960 -1711.37296
  E(xc)   -4576.32202 -4576.69491 -4575.24809    -0.37361     0.50003    -0.45035
  Local  -37747.36929-36549.82777-30957.73924  2240.01440  -157.08071  3324.65573
  n-local   459.24938   449.50439   436.29609     9.89850    -5.50989     4.00838
  augment  3756.94150  3753.80402  3752.35241     4.23737     3.30503    -2.71886
  Kinetic 14759.58893 14762.73988 14781.96599    -2.01598    12.12293   -10.98113
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.12274     0.08331     0.03855    -0.00238     0.01454     0.07413
  in kB       0.08713     0.05914     0.02736    -0.00169     0.01032     0.05262
  external pressure =        0.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2257.12
      direct lattice vectors                 reciprocal lattice vectors
    13.674725254  0.294482234  0.171134608     0.072256408  0.040813659 -0.000616057
    -6.583272357 11.652698928 -0.153124041    -0.001833672  0.084789225  0.000619601
     0.174978999 -0.098501717 13.997301913    -0.000903485  0.000428557  0.071456650

  length of vectors
    13.678966247 13.384629775 13.998742125     0.082988691  0.084811314  0.071463647


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.873E+03 0.473E+03 0.680E+02   -.876E+03 -.466E+03 -.799E+02   0.341E+01 -.721E+01 0.119E+02
   -.187E+02 0.275E+03 0.223E+03   0.126E+02 -.274E+03 -.221E+03   0.609E+01 -.163E+01 -.168E+01
   -.286E+02 -.243E+03 -.143E+03   0.285E+02 0.254E+03 0.145E+03   0.957E-01 -.115E+02 -.223E+01
   -.185E+03 -.284E+03 0.158E+03   0.186E+03 0.286E+03 -.159E+03   -.626E+00 -.172E+01 0.687E+00
   -.341E+03 0.852E+02 -.108E+04   0.347E+03 -.771E+02 0.111E+04   -.667E+01 -.801E+01 -.339E+02
   -.548E+02 -.293E+03 -.234E+03   0.528E+02 0.292E+03 0.237E+03   0.195E+01 0.284E+00 -.225E+01
   -.267E+03 -.191E+03 0.241E+03   0.268E+03 0.191E+03 -.242E+03   -.165E+01 -.156E+00 0.116E+01
   0.868E+01 0.372E+03 0.337E+03   -.168E+02 -.364E+03 -.326E+03   0.809E+01 -.818E+01 -.110E+02
   0.299E+02 0.341E+03 0.210E+03   -.289E+02 -.339E+03 -.209E+03   -.992E+00 -.179E+01 -.108E+01
   -.179E+03 -.168E+03 0.999E+02   0.179E+03 0.162E+03 -.104E+03   -.338E+00 0.630E+01 0.408E+01
   0.567E+02 0.299E+03 0.153E+03   -.446E+02 -.299E+03 -.153E+03   -.121E+02 0.182E+00 0.601E+00
   -.221E+03 -.630E+02 -.268E+03   0.227E+03 0.548E+02 0.267E+03   -.625E+01 0.814E+01 0.921E+00
   0.194E+02 -.262E+03 -.113E+03   -.235E+02 0.262E+03 0.113E+03   0.408E+01 0.620E+00 -.283E-01
   0.252E+03 -.350E+02 0.278E+03   -.253E+03 0.371E+02 -.270E+03   0.909E+00 -.213E+01 -.742E+01
   -.257E+03 -.144E+03 0.165E+03   0.257E+03 0.143E+03 -.174E+03   0.391E+00 0.578E+00 0.893E+01
   -.748E+02 0.313E+03 0.355E+03   0.780E+02 -.317E+03 -.360E+03   -.320E+01 0.425E+01 0.461E+01
   -.177E+03 0.176E+02 -.311E+03   0.178E+03 -.214E+02 0.312E+03   -.475E+00 0.380E+01 -.887E+00
   -.310E+03 0.165E+03 -.261E+03   0.311E+03 -.169E+03 0.252E+03   -.122E+01 0.424E+01 0.924E+01
   0.237E+03 -.383E+02 0.288E+03   -.237E+03 0.414E+02 -.275E+03   0.444E+00 -.311E+01 -.123E+02
   0.303E+03 -.167E+03 0.135E+03   -.295E+03 0.164E+03 -.143E+03   -.859E+01 0.360E+01 0.871E+01
   -.276E+02 -.300E+03 -.230E+03   0.173E+02 0.302E+03 0.231E+03   0.103E+02 -.168E+01 -.152E+01
   0.199E+03 0.162E+03 -.150E+03   -.200E+03 -.156E+03 0.155E+03   0.121E+01 -.674E+01 -.449E+01
   0.147E+02 -.341E+03 -.317E+03   -.154E+02 0.338E+03 0.305E+03   0.668E+00 0.271E+01 0.120E+02
   0.135E+03 0.520E+02 -.913E+02   -.138E+03 -.511E+02 0.966E+02   0.274E+01 -.100E+01 -.557E+01
   -.101E+02 0.170E+03 -.987E+02   0.130E+02 -.174E+03 0.980E+02   -.298E+01 0.429E+01 0.687E+00
   -.564E+02 -.162E+03 -.706E+02   0.608E+02 0.163E+03 0.675E+02   -.456E+01 -.524E+00 0.323E+01
   0.852E+02 -.123E+03 0.114E+03   -.892E+02 0.126E+03 -.111E+03   0.420E+01 -.289E+01 -.371E+01
   0.863E+02 -.141E+03 0.170E+03   -.883E+02 0.141E+03 -.169E+03   0.206E+01 -.526E+00 -.467E+00
   -.780E+02 0.530E+02 -.119E+03   0.783E+02 -.517E+02 0.126E+03   -.302E+00 -.139E+01 -.669E+01
   -.919E+02 0.131E+03 -.114E+03   0.878E+02 -.129E+03 0.109E+03   0.427E+01 -.193E+01 0.553E+01
   -.748E+02 0.106E+03 -.988E+02   0.739E+02 -.106E+03 0.974E+02   0.974E+00 0.101E+00 0.145E+01
   0.784E+02 0.898E+02 0.906E+02   -.767E+02 -.911E+02 -.856E+02   -.175E+01 0.133E+01 -.529E+01
   -.115E+03 -.731E+02 0.927E+02   0.112E+03 0.769E+02 -.903E+02   0.324E+01 -.390E+01 -.248E+01
   -.102E+03 -.153E+02 0.100E+03   0.104E+03 0.131E+02 -.989E+02   -.139E+01 0.231E+01 -.144E+01
   0.138E+03 0.238E+01 -.970E+02   -.132E+03 -.773E+01 0.960E+02   -.591E+01 0.559E+01 0.100E+01
   0.612E+02 -.695E+02 0.939E+02   -.596E+02 0.695E+02 -.100E+03   -.161E+01 0.774E-02 0.659E+01
   0.951E+02 0.102E+03 -.513E+02   -.929E+02 -.973E+02 0.529E+02   -.234E+01 -.445E+01 -.169E+01
   -.134E+03 0.228E+03 -.127E+03   0.173E+03 -.227E+03 0.128E+03   -.393E+02 -.132E+01 -.110E+01
   -.227E+03 0.217E+03 -.101E+03   0.246E+03 -.234E+03 0.969E+02   -.189E+02 0.174E+02 0.387E+01
   0.976E+02 -.129E+03 -.331E+03   -.807E+02 0.139E+03 0.358E+03   -.169E+02 -.985E+01 -.265E+02
   -.555E+02 -.240E+03 0.354E+03   0.711E+02 0.245E+03 -.379E+03   -.157E+02 -.432E+01 0.253E+02
   0.256E+03 -.445E+02 0.344E+03   -.270E+03 0.642E+02 -.370E+03   0.143E+02 -.198E+02 0.264E+02
   -.404E+02 -.530E+02 -.258E+03   0.666E+02 0.679E+02 0.272E+03   -.263E+02 -.150E+02 -.136E+02
   -.780E+02 -.997E+02 0.284E+03   0.988E+02 0.803E+02 -.302E+03   -.208E+02 0.195E+02 0.173E+02
   0.776E+02 -.164E+03 -.172E+03   -.492E+02 0.184E+03 0.173E+03   -.285E+02 -.200E+02 -.118E+01
   0.256E+03 -.220E+03 0.146E+03   -.276E+03 0.238E+03 -.146E+03   0.203E+02 -.182E+02 -.216E+00
   0.167E+03 -.172E+03 0.102E+03   -.181E+03 0.194E+03 -.977E+02   0.139E+02 -.215E+02 -.411E+01
   -.248E+03 -.971E+02 -.471E+02   0.249E+03 0.689E+02 0.348E+02   -.111E+01 0.283E+02 0.124E+02
   -.102E+03 -.116E+03 0.366E+03   0.123E+03 0.105E+03 -.379E+03   -.209E+02 0.111E+02 0.128E+02
   0.682E+02 0.835E+02 -.324E+03   -.867E+02 -.651E+02 0.346E+03   0.185E+02 -.184E+02 -.213E+02
   -.643E+02 0.113E+03 0.270E+03   0.409E+02 -.129E+03 -.287E+03   0.235E+02 0.156E+02 0.168E+02
   0.890E+02 0.128E+03 -.395E+03   -.109E+03 -.116E+03 0.424E+03   0.203E+02 -.121E+02 -.292E+02
   -.632E+02 0.109E+03 0.199E+03   0.422E+02 -.116E+03 -.208E+03   0.210E+02 0.693E+01 0.831E+01
   0.111E+03 0.124E+03 -.305E+03   -.129E+03 -.108E+03 0.327E+03   0.184E+02 -.157E+02 -.226E+02
   0.101E+03 0.147E+03 0.442E+03   -.106E+03 -.157E+03 -.466E+03   0.490E+01 0.939E+01 0.242E+02
   -.128E+03 -.552E+02 -.203E+03   0.124E+03 0.522E+02 0.223E+03   0.365E+01 0.305E+01 -.207E+02
   -.736E+02 -.126E+03 -.172E+03   0.691E+02 0.126E+03 0.184E+03   0.458E+01 -.223E+00 -.122E+02
   0.369E+03 0.967E+02 0.171E+03   -.393E+03 -.125E+03 -.178E+03   0.245E+02 0.289E+02 0.707E+01
   -.463E+02 0.484E+03 0.136E+02   0.622E+02 -.512E+03 -.540E+01   -.159E+02 0.282E+02 -.827E+01
   -.340E+03 -.231E+03 -.495E+01   0.348E+03 0.246E+03 0.178E+02   -.814E+01 -.150E+02 -.129E+02
   0.254E+03 0.149E+03 0.146E+03   -.273E+03 -.179E+03 -.151E+03   0.191E+02 0.298E+02 0.458E+01
   -.177E+03 0.300E+03 0.476E+02   0.211E+03 -.314E+03 -.453E+02   -.349E+02 0.140E+02 -.236E+01
   0.334E+03 -.174E+03 -.136E+03   -.355E+03 0.163E+03 0.165E+03   0.208E+02 0.101E+02 -.287E+02
   -.923E+02 0.421E+03 -.264E+02   0.116E+03 -.438E+03 0.428E+02   -.234E+02 0.177E+02 -.165E+02
   0.697E+02 -.405E+03 0.764E+02   -.925E+02 0.419E+03 -.100E+03   0.228E+02 -.138E+02 0.237E+02
   -.362E+03 0.130E+03 0.386E+02   0.388E+03 -.121E+03 -.586E+02   -.266E+02 -.926E+01 0.201E+02
   0.109E+03 -.424E+03 0.112E+03   -.133E+03 0.441E+03 -.135E+03   0.239E+02 -.171E+02 0.231E+02
   0.908E+02 -.367E+03 0.329E+02   -.118E+03 0.386E+03 -.478E+02   0.277E+02 -.189E+02 0.149E+02
   -.313E+03 -.306E+03 -.251E+03   0.326E+03 0.323E+03 0.268E+03   -.129E+02 -.170E+02 -.168E+02
   -.352E+03 0.341E+02 -.595E+02   0.376E+03 -.138E+02 0.504E+02   -.244E+02 -.203E+02 0.907E+01
   0.293E+03 0.147E+03 -.104E+03   -.277E+03 -.173E+03 0.905E+02   -.163E+02 0.260E+02 0.138E+02
   0.111E+03 0.182E+03 0.166E+03   -.112E+03 -.186E+03 -.177E+03   0.911E+00 0.372E+01 0.117E+02
   0.916E+02 0.194E+03 0.200E+03   -.115E+03 -.185E+03 -.201E+03   0.239E+02 -.932E+01 0.101E+01
   -.876E+02 -.262E+03 -.238E+03   0.975E+02 0.272E+03 0.247E+03   -.996E+01 -.994E+01 -.943E+01
   -.766E+02 -.340E+03 -.378E+03   0.783E+02 0.356E+03 0.396E+03   -.171E+01 -.161E+02 -.178E+02
   0.235E+03 0.175E+03 -.303E+03   -.265E+03 -.159E+03 0.323E+03   0.302E+02 -.159E+02 -.203E+02
   -.864E+02 0.218E+03 0.352E+03   0.769E+02 -.234E+03 -.382E+03   0.952E+01 0.156E+02 0.308E+02
   -.150E+03 -.290E+03 0.370E+03   0.166E+03 0.291E+03 -.399E+03   -.163E+02 -.167E+01 0.298E+02
   0.172E+02 0.355E+03 -.416E+03   -.376E+02 -.355E+03 0.434E+03   0.204E+02 0.130E+00 -.173E+02
   0.704E+02 0.400E+03 0.255E+03   -.724E+02 -.419E+03 -.265E+03   0.193E+01 0.193E+02 0.943E+01
   0.177E+03 0.106E+03 -.279E+03   -.193E+03 -.116E+03 0.311E+03   0.156E+02 0.100E+02 -.328E+02
   -.105E+03 -.884E+02 0.368E+03   0.122E+03 0.659E+02 -.394E+03   -.173E+02 0.226E+02 0.268E+02
   -.363E+03 -.102E+03 0.449E+03   0.383E+03 0.103E+03 -.473E+03   -.197E+02 -.479E+00 0.245E+02
   0.532E+01 -.263E+03 -.370E+03   0.170E+02 0.276E+03 0.397E+03   -.223E+02 -.130E+02 -.274E+02
   0.865E+02 0.332E+03 0.394E+03   -.952E+02 -.347E+03 -.411E+03   0.873E+01 0.150E+02 0.170E+02
   0.153E+03 -.400E+02 0.332E+03   -.143E+03 0.617E+02 -.349E+03   -.102E+02 -.218E+02 0.179E+02
   -.132E+03 -.177E+02 -.386E+03   0.124E+03 -.215E+01 0.410E+03   0.801E+01 0.199E+02 -.237E+02
   0.233E+03 -.116E+03 0.323E+03   -.229E+03 0.142E+03 -.340E+03   -.337E+01 -.258E+02 0.173E+02
   0.800E+02 0.563E+02 0.314E+03   -.613E+02 -.371E+02 -.328E+03   -.188E+02 -.192E+02 0.146E+02
   -.985E+02 -.161E+02 -.337E+03   0.851E+02 -.311E+01 0.357E+03   0.134E+02 0.193E+02 -.196E+02
   -.239E+03 0.109E+03 -.297E+03   0.238E+03 -.135E+03 0.312E+03   0.122E+01 0.260E+02 -.147E+02
   0.345E+03 -.345E+03 0.136E+03   -.366E+03 0.362E+03 -.145E+03   0.204E+02 -.170E+02 0.888E+01
   0.201E+03 -.405E+03 0.613E+02   -.210E+03 0.426E+03 -.641E+02   0.921E+01 -.217E+02 0.286E+01
   0.746E+02 0.157E+03 -.183E+03   -.664E+02 -.155E+03 0.179E+03   -.826E+01 -.172E+01 0.402E+01
   -.192E+03 -.340E+02 -.224E+03   0.195E+03 0.320E+02 0.219E+03   -.261E+01 0.199E+01 0.479E+01
   -.266E+02 0.306E+03 0.442E+02   0.178E+02 -.298E+03 -.692E+02   0.884E+01 -.783E+01 0.251E+02
   0.293E+03 0.217E+03 -.905E+02   -.314E+03 -.231E+03 0.699E+02   0.213E+02 0.147E+02 0.207E+02
   -.329E+03 -.323E+02 -.575E+02   0.347E+03 0.384E+02 0.329E+02   -.176E+02 -.610E+01 0.247E+02
   -.359E+03 -.285E+02 -.266E+02   0.377E+03 0.407E+02 -.239E+01   -.182E+02 -.122E+02 0.291E+02
   0.119E+03 -.264E+03 -.379E+02   -.128E+03 0.274E+03 0.112E+02   0.953E+01 -.999E+01 0.267E+02
   0.338E+03 0.134E+02 0.440E+02   -.357E+03 -.236E+02 -.167E+02   0.184E+02 0.102E+02 -.274E+02
   -.218E+02 0.123E+03 0.523E+01   0.192E+02 -.122E+03 0.224E+02   0.266E+01 -.729E+00 -.277E+02
   0.460E+03 -.310E+03 0.187E+03   -.486E+03 0.325E+03 -.162E+03   0.269E+02 -.144E+02 -.245E+02
   0.298E+03 0.470E+02 0.859E+01   -.325E+03 -.598E+02 -.121E+02   0.277E+02 0.128E+02 0.349E+01
   -.324E+03 0.347E+03 -.107E+03   0.341E+03 -.363E+03 0.115E+03   -.169E+02 0.161E+02 -.847E+01
   -.208E+03 0.499E+03 -.345E+02   0.218E+03 -.525E+03 0.383E+02   -.100E+02 0.253E+02 -.382E+01
   -.212E+03 -.213E+03 0.690E+02   0.225E+03 0.217E+03 -.433E+02   -.132E+02 -.375E+01 -.257E+02
   -.255E+03 -.195E+03 0.103E+03   0.274E+03 0.206E+03 -.815E+02   -.192E+02 -.113E+02 -.217E+02
   0.212E+02 -.373E+02 -.944E+02   -.296E+02 0.254E+02 0.976E+02   0.850E+01 0.119E+02 -.326E+01
 -----------------------------------------------------------------------------------------------
   -.497E+01 0.193E+02 -.261E+02   0.109E-11 0.611E-12 -.101E-11   0.510E+01 -.193E+02 0.263E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71838      3.26318      5.57447         0.013168      0.011754     -0.003903
     -1.17938      5.09772      7.64024         0.009287      0.007638     -0.003070
     12.07905      2.98361      1.46935         0.002050      0.000350      0.001366
      3.23894      7.71625      7.86199         0.005259      0.002643      0.004691
      4.64559      4.03821      8.09000        -0.001142     -0.001117     -0.006037
     -1.14439     10.32258     10.73060        -0.001097     -0.000747      0.005453
      8.49967      6.75757      3.16679        -0.003278     -0.003899      0.003136
      8.37626      1.61441      3.24765        -0.006621     -0.001730      0.009192
      8.70701      9.10341     12.76317         0.008633     -0.003944     -0.013068
     -3.60092     11.40472     12.54013         0.002551     -0.002389     -0.005637
      5.63098      8.83762     12.58652        -0.002451     -0.004599     -0.001975
     -5.10876      9.11727      1.63651        -0.000687      0.000207     -0.000364
      1.58934      2.89810      1.34107        -0.003542      0.000761     -0.001736
     12.33570      2.82398     12.48485         0.003968     -0.003642     -0.010575
      9.90112      4.27516      3.36229        -0.000531      0.001047     -0.002219
      5.29079      1.65596      3.09210        -0.003428      0.002877      0.001810
      1.66063      5.11658     10.99207        -0.011563     -0.003339     -0.002014
      8.71291      1.32310      6.19638         0.009369     -0.002248      0.000083
     -1.10871     10.40656      7.68338         0.006397      0.010816      0.001576
      5.51679      6.80843      3.19016        -0.006662     -0.001646      0.000545
      1.88432     10.51877     10.92188        -0.013375     -0.007566      0.000351
     -2.61675      7.78461     10.62518         0.000265      0.003436     -0.002210
      8.63979      6.53674      6.34608         0.005268      0.007082     -0.002332
     -1.37318      5.03249     10.79263        -0.002450      0.018217     -0.011016
      5.56149      1.46973      6.35568         0.002288     -0.003357      0.010581
      5.66019      6.41803      6.43991        -0.001791      0.003231      0.001157
     -2.70013      7.68395      7.46734         0.007142      0.005993      0.004830
      3.63526      4.37767      2.85946        -0.000809     -0.005077      0.005585
      3.25955      7.73792     11.05601         0.001333     -0.004316      0.000946
     10.23835      4.06732      6.47803         0.005393     -0.002559     -0.002753
      2.95741      0.24812      1.82530         0.001158      0.000206     -0.003308
      1.76137      5.19841      7.75318         0.007895      0.002116     -0.002470
      2.02109     10.38007      7.72807        -0.007134     -0.005794     -0.005465
      1.88379      2.46348     12.24160        -0.008491     -0.007789     -0.010819
      5.35195      9.38822      1.65440         0.002011      0.006783     -0.004102
      4.31673     11.66144     12.27361        -0.002542     -0.004395      0.002110
     10.68413      0.38364      1.44718        -0.010340      0.001141      0.008262
     11.93442      1.23047      1.44973         0.005518      0.006201      0.004463
     -1.15844      8.69626     10.53057         0.002596      0.006510     -0.002717
     -0.00672      5.24883     11.44061         0.003569     -0.004465     -0.005130
     -1.66774      6.52180      7.05469         0.008613     -0.004519     -0.005492
      2.11656      6.64960      7.29251         0.009597     -0.001383     -0.001522
      7.02026      1.76083      6.62279         0.002517      0.008575     -0.005564
      5.11968     10.42196     11.99462        -0.013026      0.014120     -0.000534
      6.77768      9.84897      1.71416        -0.013191     -0.002332      0.000329
     -5.03741     10.43996     12.58964        -0.001278     -0.003168     -0.002501
      8.55264      3.17885      3.44161         0.005171      0.000013      0.004329
      5.29983      4.91879      6.71623         0.003459     -0.000192     -0.005952
      4.64100      3.22461      2.65551        -0.003907      0.001853      0.005603
      2.48082      8.95595     11.47659        -0.016549      0.011205      0.007135
      0.59546     10.04526      7.34743         0.037158      0.007727      0.007008
      9.31035      5.08746      7.13914        -0.000131      0.004518      0.003982
      0.36493      2.35893     12.08625        -0.012289     -0.001900     -0.008093
      2.11770      1.48035      2.20379        -0.001484      0.002731     -0.001072
      7.03061      6.54417      2.49844        -0.008833     -0.003130      0.005274
     11.16987      3.36478      2.67863        -0.000982      0.003207     -0.004777
     -2.26099     10.74990     11.76161         0.002199     -0.008989     -0.010461
     -1.90120      3.64133     11.06791        -0.013528     -0.027668     -0.003125
     -2.05067      3.85159      7.09743         0.002067      0.003946      0.002438
      4.67564      7.26688      7.31706         0.010187     -0.007573      0.004405
      5.12953      0.06586      6.67104         0.008596      0.029080     -0.002190
      4.68468      7.75800     11.54501        -0.002498     -0.001323      0.004772
      4.93581      8.43092      2.74803        -0.002676     -0.002580      0.007362
      4.26332      0.34101      2.63794         0.002048      0.004559      0.002289
     -3.91815      7.53325      6.57720        -0.022178     -0.013379     -0.020897
      2.38492      3.61861     11.35364        -0.006732     -0.004119     -0.000986
      2.47025      4.29186      1.89587        -0.003801     -0.003488     -0.004372
      2.99490     11.71088     11.55451        -0.014560     -0.009138     -0.005451
      8.86353      8.32131      3.08668        -0.006160     -0.010618     -0.001438
      2.56572     11.59899      7.02984         0.011128      0.012352      0.007976
      2.83556      4.21711      7.26838        -0.002040      0.003090     -0.008141
     -3.97730      8.29317     11.45307        -0.017965      0.007152      0.015529
      9.45170      0.98633      2.06197         0.022995     -0.008953     -0.006687
     -0.07659      3.01327      1.53089        -0.013895     -0.000410      0.001452
      0.28957     10.82472     11.27221         0.021346     -0.002395      0.011171
     -2.33072      6.11164     11.16796         0.031359     -0.054248     -0.006962
      0.38916      4.86312      7.11817        -0.003603      0.001777     -0.005398
      2.89620      9.15348      7.23011         0.007263      0.004678      0.008711
      4.66102      2.49380      7.18860        -0.004867      0.007431     -0.010027
      7.24993      8.48443     12.44904        -0.007577     -0.003685     -0.004366
      4.40901     10.68394      2.00056         0.002440      0.001481      0.003724
      2.56401      1.20451     11.77714        -0.002909      0.008818      0.000810
      9.61497      5.76552      2.57344        -0.005941     -0.001234      0.000688
      7.01077      6.74475      7.02523         0.017055     -0.000149      0.004875
      6.90668      1.25851      2.74103        -0.007423      0.002401      0.003181
     -1.98823      8.98312      7.15773        -0.011611     -0.026187      0.001737
      2.57058      6.47703     11.52081         0.010895      0.018526      0.005895
      4.31732      5.71053      2.61599        -0.001692      0.006795      0.007160
     11.69494      1.23989     12.15132        -0.010022      0.003801     -0.006215
     -4.37122     10.64654      2.07366         0.002280      0.001544     -0.000803
      9.73336      2.65172      6.70448         0.006630      0.002144     -0.000229
     11.74865      3.29869     14.00792        -0.003683      0.003869     -0.010758
     -1.38315     10.97309      9.24404         0.008062      0.005964      0.012790
     -1.12063      5.09867      9.23291         0.002896      0.001552     -0.006737
      3.28146      7.69077      9.46547        -0.006705      0.001964      0.023325
      5.10402      1.86824      4.92586        -0.007399      0.019500     -0.009137
      4.89009      8.93632      0.27641         0.002578     -0.002578     -0.004790
      3.28457      0.28550      0.34006         0.001026     -0.001102      0.002246
     10.54492      4.41454      5.05475         0.000275      0.001457     -0.004309
      5.41512      6.74058      4.99715         0.001091      0.000725     -0.000825
     -3.06082      7.46971      8.90905         0.010068      0.000857     -0.020327
      1.67418      5.20301      9.24043        -0.000772      0.001743     -0.000182
      3.06438      4.33002      4.29349        -0.003389     -0.017658      0.000755
      3.87131     11.59040     13.82224         0.006494      0.005491     -0.003383
     -4.65968      8.52064      0.09117         0.000851     -0.001885     -0.000504
      8.79175      0.81506      4.57886        -0.004087     -0.005174      0.008362
      2.25864     10.47617      9.20856        -0.004954     -0.004466      0.043368
      2.24674      2.79371     13.67415        -0.011527     -0.003123      0.007456
      8.33213      6.29785      4.72477         0.000335     -0.002293      0.004858
 -----------------------------------------------------------------------------------
    total drift:                                0.130804     -0.061695      0.211581


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.19945301 eV

  energy  without entropy=    -1001.17950697  energy(sigma->0) =    -1001.18947999
 
 d Force = 0.5277146E-03[ 0.947E-04, 0.961E-03]  d Energy = 0.7247826E-03-0.197E-03
 d Force =-0.3740158E+01[-0.374E+01,-0.374E+01]  d Ewald  =-0.3298469E+01-0.442E+00


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


    POTLOK:  cpu time      2.3132: real time      2.3190


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


 stress matrix after NEB project (eV)
      0.12274     -0.00168      0.07413
     -0.00238      0.08331      0.01430
      0.07466      0.01454      0.03855
  FORCES: max atom, RMS     0.063045    0.015226
  FORCE total and by dimension    0.158969    0.054248
  Stress total and by dimension    0.187047    0.122743


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


    WAVPRE:  cpu time      0.0195: real time      0.0197
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0021: real time      0.0021

 real space projection operators:
  total allocation   :      42390.27 KBytes
  max/ min on nodes  :       1609.41        926.62

    ORTHCH:  cpu time      0.1574: real time      0.1578
    POTLOK:  cpu time      2.2970: real time      2.3028
    EDDIAG:  cpu time      0.4672: real time      0.4684
     LOOP+:  cpu time    606.4281: real time    608.0194


--------------------------------------- Ionic step        6  -------------------------------------------




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


    TRIAL :  cpu time      2.8466: real time      2.8538
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.8544: real time      2.8616

 eigenvalue-minimisations  :  3210
 total energy-change (2. order) : 0.6786759E-03  (-0.5550483E-01)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9958849 magnetization      -0.5518424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64351.47829288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.24325502
  PAW double counting   =     84633.50607079   -92069.71179487
  entropy T*S    EENTRO =        -0.02283742
  eigenvalues    EBANDS =    -21676.21912993
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19877443 eV

  energy without entropy =    -1001.17593701  energy(sigma->0) =    -1001.18735572


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




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


    TRIAL :  cpu time      3.1190: real time      3.1268
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.1209: real time      3.1287

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.2243875E-02  (-0.2243874E-02)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9958849 magnetization      -0.5518424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64351.47829288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.24325502
  PAW double counting   =     84633.50607079   -92069.71179487
  entropy T*S    EENTRO =        -0.02283784
  eigenvalues    EBANDS =    -21676.22137339
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20101831 eV

  energy without entropy =    -1001.17818047  energy(sigma->0) =    -1001.18959939


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




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


    TRIAL :  cpu time      3.3209: real time      3.3292
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.3226: real time      3.3310

 eigenvalue-minimisations  :  4110
 total energy-change (2. order) :-0.2560934E-03  (-0.2560941E-03)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9958849 magnetization      -0.5518424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64351.47829288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.24325502
  PAW double counting   =     84633.50607079   -92069.71179487
  entropy T*S    EENTRO =        -0.02283785
  eigenvalues    EBANDS =    -21676.22162947
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20127440 eV

  energy without entropy =    -1001.17843656  energy(sigma->0) =    -1001.18985548


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




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


    TRIAL :  cpu time      3.0712: real time      3.0789
    CORREC:  cpu time      0.0010: real time      0.0010
    --------------------------------------------
      LOOP:  cpu time      3.0731: real time      3.0811

 eigenvalue-minimisations  :  3650
 total energy-change (2. order) :-0.1854093E-04  (-0.1853950E-04)
 number of electron     771.0000247 magnetization      -1.0000000
 augmentation part      163.9958849 magnetization      -0.5518424

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64351.47829288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.24325502
  PAW double counting   =     84633.50607079   -92069.71179487
  entropy T*S    EENTRO =        -0.02283785
  eigenvalues    EBANDS =    -21676.22164801
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20129294 eV

  energy without entropy =    -1001.17845510  energy(sigma->0) =    -1001.18987402


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




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


    TRIAL :  cpu time      3.3324: real time      3.3409
    CORREC:  cpu time      0.0009: real time      0.0009
    CHARGE:  cpu time      0.1397: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      3.4739: real time      3.4830

 eigenvalue-minimisations  :  4100
 total energy-change (2. order) :-0.4544636E-05  (-0.4545624E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9864187 magnetization      -0.5301488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64351.47829288
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.24325502
  PAW double counting   =     84633.50607079   -92069.71179487
  entropy T*S    EENTRO =        -0.02283785
  eigenvalues    EBANDS =    -21676.22165256
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.20129749 eV

  energy without entropy =    -1001.17845964  energy(sigma->0) =    -1001.18987856


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




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


    POTLOK:  cpu time      0.4548: real time      0.4558
    SETDIJ:  cpu time      1.7717: real time      1.7761
    TRIAL :  cpu time      1.7740: real time      1.7788
    CORREC:  cpu time      3.1726: real time      3.1808
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3134: real time      7.3327

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3908517E-01  (-0.2791729E-01)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9528446 magnetization      -0.5403984

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64377.99762481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.33520322
  PAW double counting   =     84616.86896721   -92053.11697070
  entropy T*S    EENTRO =        -0.02133575
  eigenvalues    EBANDS =    -21650.71290425
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.16221232 eV

  energy without entropy =    -1001.14087656  energy(sigma->0) =    -1001.15154444


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




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


    POTLOK:  cpu time      0.4533: real time      0.4571
    SETDIJ:  cpu time      1.8939: real time      1.8984
    TRIAL :  cpu time      1.7029: real time      1.7075
    CORREC:  cpu time      3.2266: real time      3.2350
    CHARGE:  cpu time      0.1714: real time      0.1719
    --------------------------------------------
      LOOP:  cpu time      7.4491: real time      7.4712

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2821598E-01  (-0.7789019E-02)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9620581 magnetization      -0.5500532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64367.25910050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.05621713
  PAW double counting   =     84604.29012287   -92037.45992831
  entropy T*S    EENTRO =        -0.01996109
  eigenvalues    EBANDS =    -21664.28035859
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19042829 eV

  energy without entropy =    -1001.17046720  energy(sigma->0) =    -1001.18044775


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




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


    POTLOK:  cpu time      0.4513: real time      0.4524
    SETDIJ:  cpu time      1.8603: real time      1.8650
    TRIAL :  cpu time      1.8435: real time      1.8485
    CORREC:  cpu time      3.1913: real time      3.1996
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4870: real time      7.5067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7834956E-02  (-0.1073409E-03)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9633365 magnetization      -0.5504243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64364.62169874
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.05550007
  PAW double counting   =     84600.95302615   -92035.37195752
  entropy T*S    EENTRO =        -0.01997449
  eigenvalues    EBANDS =    -21665.67712697
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19826325 eV

  energy without entropy =    -1001.17828876  energy(sigma->0) =    -1001.18827601


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




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


    POTLOK:  cpu time      0.4511: real time      0.4523
    SETDIJ:  cpu time      1.8575: real time      1.8620
    TRIAL :  cpu time      1.7162: real time      1.7209
    CORREC:  cpu time      3.2338: real time      3.2421
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.3995: real time      7.4190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1236942E-03  (-0.8787937E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9623519 magnetization      -0.5510333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64364.65841271
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.04556085
  PAW double counting   =     84601.99438856   -92036.61354283
  entropy T*S    EENTRO =        -0.01996072
  eigenvalues    EBANDS =    -21665.43036118
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19838694 eV

  energy without entropy =    -1001.17842623  energy(sigma->0) =    -1001.18840659


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




--------------------------------------- Iteration      6(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4542
    SETDIJ:  cpu time      1.8519: real time      1.8566
    TRIAL :  cpu time      1.7856: real time      1.7904
    CORREC:  cpu time      3.3599: real time      3.3685
    CHARGE:  cpu time      0.1552: real time      0.1556
    --------------------------------------------
      LOOP:  cpu time      7.6065: real time      7.6267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1212427E-03  (-0.4972839E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9608092 magnetization      -0.5510438

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64364.04683238
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.00445749
  PAW double counting   =     84603.22360714   -92037.88887047
  entropy T*S    EENTRO =        -0.01994195
  eigenvalues    EBANDS =    -21665.95486409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19850819 eV

  energy without entropy =    -1001.17856624  energy(sigma->0) =    -1001.18853721


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4733: real time      0.4745
    SETDIJ:  cpu time      1.8419: real time      1.8464
    TRIAL :  cpu time      1.6984: real time      1.7030
    CORREC:  cpu time      3.1453: real time      3.1535
    CHARGE:  cpu time      0.1429: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time      7.3028: real time      7.3220

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6570888E-04  (-0.3276067E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9610059 magnetization      -0.5509077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64363.52356519
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.97674267
  PAW double counting   =     84603.68841069   -92038.29051774
  entropy T*S    EENTRO =        -0.01996390
  eigenvalues    EBANDS =    -21666.51365724
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19857390 eV

  energy without entropy =    -1001.17861000  energy(sigma->0) =    -1001.18859195


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4544
    SETDIJ:  cpu time      1.8469: real time      1.8515
    TRIAL :  cpu time      1.8746: real time      1.8796
    CORREC:  cpu time      3.2621: real time      3.2705
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.5778: real time      7.5978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4383392E-04  (-0.4487104E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9592815 magnetization      -0.5510793

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64363.46152252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.96534210
  PAW double counting   =     84604.44729918   -92039.13651551
  entropy T*S    EENTRO =        -0.01993090
  eigenvalues    EBANDS =    -21666.47721194
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19861773 eV

  energy without entropy =    -1001.17868683  energy(sigma->0) =    -1001.18865228


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




--------------------------------------- Iteration      6(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4517: real time      0.4527
    SETDIJ:  cpu time      1.8620: real time      1.8667
    TRIAL :  cpu time      1.7344: real time      1.7391
    CORREC:  cpu time      3.2504: real time      3.2588
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4389: real time      7.4582

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6375268E-04  (-0.2941783E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9598640 magnetization      -0.5509192

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64362.83060884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.93141607
  PAW double counting   =     84605.08155770   -92039.72129185
  entropy T*S    EENTRO =        -0.01996308
  eigenvalues    EBANDS =    -21667.12377853
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19868148 eV

  energy without entropy =    -1001.17871841  energy(sigma->0) =    -1001.18869994


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




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


    POTLOK:  cpu time      0.4519: real time      0.4532
    SETDIJ:  cpu time      1.8481: real time      1.8528
    TRIAL :  cpu time      1.7870: real time      1.7918
    CORREC:  cpu time     12.7812: real time     12.8143
    CHARGE:  cpu time      0.1540: real time      0.1546
    --------------------------------------------
      LOOP:  cpu time     17.0237: real time     17.0681

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3486325E-04  (-0.9694918E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9580736 magnetization      -0.5511473

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64362.87439638
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.92427609
  PAW double counting   =     84605.84806532   -92040.59768263
  entropy T*S    EENTRO =        -0.01993948
  eigenvalues    EBANDS =    -21666.96297052
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19871635 eV

  energy without entropy =    -1001.17877687  energy(sigma->0) =    -1001.18874661


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




--------------------------------------- Iteration      6(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4859: real time      0.4871
    SETDIJ:  cpu time      1.8527: real time      1.8574
    TRIAL :  cpu time      1.8300: real time      1.8349
    CORREC:  cpu time      3.1540: real time      3.1622
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      7.4643: real time      7.4839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1422564E-03  (-0.3997696E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9561805 magnetization      -0.5515550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64361.74364964
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.84889259
  PAW double counting   =     84608.27984334   -92043.14209815
  entropy T*S    EENTRO =        -0.01987147
  eigenvalues    EBANDS =    -21667.90586212
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19885860 eV

  energy without entropy =    -1001.17898713  energy(sigma->0) =    -1001.18892287


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




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


    POTLOK:  cpu time      0.4599: real time      0.4610
    SETDIJ:  cpu time      1.8500: real time      1.8546
    TRIAL :  cpu time      1.8801: real time      1.8851
    CORREC:  cpu time      3.1617: real time      3.1699
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.4923: real time      7.5120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1071341E-04  (-0.5194389E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9578269 magnetization      -0.5511803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.96690325
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81575769
  PAW double counting   =     84608.27088935   -92042.98548082
  entropy T*S    EENTRO =        -0.01993959
  eigenvalues    EBANDS =    -21668.79721568
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19886932 eV

  energy without entropy =    -1001.17892973  energy(sigma->0) =    -1001.18889952


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




--------------------------------------- Iteration      6(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4550
    SETDIJ:  cpu time      1.8456: real time      1.8512
    TRIAL :  cpu time      1.8683: real time      1.8981
    CORREC:  cpu time      2.7656: real time      2.7726
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      7.0739: real time      7.1179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5180786E-04  ( 0.1390432E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9580357 magnetization      -0.5512418

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64361.34291298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.82310361
  PAW double counting   =     84608.92789028   -92043.79562321
  entropy T*S    EENTRO =        -0.01993178
  eigenvalues    EBANDS =    -21668.27539409
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19892112 eV

  energy without entropy =    -1001.17898934  energy(sigma->0) =    -1001.18895523


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




--------------------------------------- Iteration      6(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4494: real time      0.4505
    SETDIJ:  cpu time      1.8413: real time      1.8460
    TRIAL :  cpu time      1.7348: real time      1.7395
    CORREC:  cpu time      2.6954: real time      2.7020
    CHARGE:  cpu time      0.1543: real time      0.1548
    --------------------------------------------
      LOOP:  cpu time      6.8766: real time      6.8941

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1684039E-04  ( 0.8609533E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9580865 magnetization      -0.5513143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64361.23415786
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.81667302
  PAW double counting   =     84609.08824524   -92043.97537840
  entropy T*S    EENTRO =        -0.01992115
  eigenvalues    EBANDS =    -21668.35834304
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19893796 eV

  energy without entropy =    -1001.17901681  energy(sigma->0) =    -1001.18897739


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




--------------------------------------- Iteration      6(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4983: real time      0.4995
    SETDIJ:  cpu time      1.8482: real time      1.8528
    TRIAL :  cpu time      1.7854: real time      1.7902
    CORREC:  cpu time      2.6926: real time      2.6993
    CHARGE:  cpu time      0.1392: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.9647: real time      6.9828

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1517181E-04  ( 0.7185677E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9584469 magnetization      -0.5513094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64361.09716034
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80965344
  PAW double counting   =     84609.18592215   -92044.07420078
  entropy T*S    EENTRO =        -0.01992453
  eigenvalues    EBANDS =    -21668.48720131
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19895314 eV

  energy without entropy =    -1001.17902861  energy(sigma->0) =    -1001.18899087


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




--------------------------------------- Iteration      6(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8440: real time      1.8487
    TRIAL :  cpu time      1.7775: real time      1.7823
    CORREC:  cpu time      2.7658: real time      2.7726
    CHARGE:  cpu time      0.1393: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      6.9813: real time      6.9994

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1372540E-04  ( 0.5937127E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9586796 magnetization      -0.5513428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64361.04586653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.80497860
  PAW double counting   =     84609.37694060   -92044.29141362
  entropy T*S    EENTRO =        -0.01992102
  eigenvalues    EBANDS =    -21668.50763623
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19896686 eV

  energy without entropy =    -1001.17904584  energy(sigma->0) =    -1001.18900635


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




--------------------------------------- Iteration      6(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4532: real time      0.4543
    SETDIJ:  cpu time      1.8523: real time      1.8569
    TRIAL :  cpu time      1.7813: real time      1.7861
    CORREC:  cpu time      2.7250: real time      2.7318
    CHARGE:  cpu time      0.1390: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      6.9518: real time      6.9699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1371109E-04  ( 0.5661751E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9590140 magnetization      -0.5513551

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.95269699
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79921932
  PAW double counting   =     84609.51351322   -92044.44110277
  entropy T*S    EENTRO =        -0.01992137
  eigenvalues    EBANDS =    -21668.58194719
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19898057 eV

  energy without entropy =    -1001.17905921  energy(sigma->0) =    -1001.18901989


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




--------------------------------------- Iteration      6(  22)  ---------------------------------------


    POTLOK:  cpu time      0.4523: real time      0.4533
    SETDIJ:  cpu time      1.8517: real time      1.8564
    TRIAL :  cpu time      1.6960: real time      1.7006
    CORREC:  cpu time      2.6812: real time      2.6878
    CHARGE:  cpu time      0.1424: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time      6.8246: real time      6.8422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301483E-04  ( 0.5268386E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9593205 magnetization      -0.5513784

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.88503877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.79422343
  PAW double counting   =     84609.67314336   -92044.62102307
  entropy T*S    EENTRO =        -0.01991979
  eigenvalues    EBANDS =    -21668.62433203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19899359 eV

  energy without entropy =    -1001.17907379  energy(sigma->0) =    -1001.18903369


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




--------------------------------------- Iteration      6(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4575
    SETDIJ:  cpu time      1.8474: real time      1.8521
    TRIAL :  cpu time      1.7939: real time      1.7985
    CORREC:  cpu time      2.7635: real time      2.7705
    CHARGE:  cpu time      0.1499: real time      0.1502
    --------------------------------------------
      LOOP:  cpu time      7.0121: real time      7.0303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270362E-04  ( 0.5042943E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9596591 magnetization      -0.5513967

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.80702996
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78900377
  PAW double counting   =     84609.81516135   -92044.77961728
  entropy T*S    EENTRO =        -0.01991933
  eigenvalues    EBANDS =    -21668.68055923
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19900629 eV

  energy without entropy =    -1001.17908696  energy(sigma->0) =    -1001.18904663


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




--------------------------------------- Iteration      6(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4729: real time      0.4742
    SETDIJ:  cpu time      1.8480: real time      1.8526
    TRIAL :  cpu time      1.6995: real time      1.7039
    CORREC:  cpu time      2.7164: real time      2.7232
    CHARGE:  cpu time      0.1444: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time      6.8822: real time      6.9001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1208283E-04  ( 0.4854859E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9599832 magnetization      -0.5514195

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.73826400
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.78412884
  PAW double counting   =     84609.96069512   -92044.94355058
  entropy T*S    EENTRO =        -0.01991834
  eigenvalues    EBANDS =    -21668.72606327
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19901837 eV

  energy without entropy =    -1001.17910004  energy(sigma->0) =    -1001.18905920


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




--------------------------------------- Iteration      6(  25)  ---------------------------------------


    POTLOK:  cpu time      0.5185: real time      0.5199
    SETDIJ:  cpu time      1.8545: real time      1.8591
    TRIAL :  cpu time      1.7025: real time      1.7069
    CORREC:  cpu time      2.6816: real time      2.6884
    CHARGE:  cpu time      0.1494: real time      0.1498
    --------------------------------------------
      LOOP:  cpu time      6.9077: real time      6.9254

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1145327E-04  ( 0.4806962E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9602980 magnetization      -0.5514433

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.66896348
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.77933559
  PAW double counting   =     84610.09890657   -92045.09859495
  entropy T*S    EENTRO =        -0.01991767
  eigenvalues    EBANDS =    -21668.77375008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19902983 eV

  energy without entropy =    -1001.17911216  energy(sigma->0) =    -1001.18907099


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




--------------------------------------- Iteration      6(  26)  ---------------------------------------


    POTLOK:  cpu time      0.5254: real time      0.5268
    SETDIJ:  cpu time      1.9838: real time      1.9888
    TRIAL :  cpu time      1.8377: real time      1.8426
    CORREC:  cpu time      2.6804: real time      2.6870
    CHARGE:  cpu time      0.1391: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.1673: real time      7.1859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1061337E-04  ( 0.4924214E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9605816 magnetization      -0.5514695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.60498980
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.77481198
  PAW double counting   =     84610.23601727   -92045.25213357
  entropy T*S    EENTRO =        -0.01991686
  eigenvalues    EBANDS =    -21668.81678351
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19904044 eV

  energy without entropy =    -1001.17912358  energy(sigma->0) =    -1001.18908201


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




--------------------------------------- Iteration      6(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4545
    SETDIJ:  cpu time      1.8411: real time      1.8458
    TRIAL :  cpu time      1.8000: real time      1.8046
    CORREC:  cpu time      2.7571: real time      2.7641
    CHARGE:  cpu time      0.1680: real time      0.1684
    --------------------------------------------
      LOOP:  cpu time      7.0207: real time      7.0389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9692696E-05  ( 0.5556025E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9608345 magnetization      -0.5514951

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.54382968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.77049776
  PAW double counting   =     84610.36927745   -92045.40017102
  entropy T*S    EENTRO =        -0.01991616
  eigenvalues    EBANDS =    -21668.85886265
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19905013 eV

  energy without entropy =    -1001.17913398  energy(sigma->0) =    -1001.18909205


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




--------------------------------------- Iteration      6(  28)  ---------------------------------------


    POTLOK:  cpu time      0.5308: real time      0.5322
    SETDIJ:  cpu time      1.8688: real time      1.8735
    TRIAL :  cpu time      1.7163: real time      1.7209
    CORREC:  cpu time      2.6895: real time      2.6962
    CHARGE:  cpu time      0.1408: real time      0.1412
    --------------------------------------------
      LOOP:  cpu time      6.9475: real time      6.9652

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8646093E-05  ( 0.6845808E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9610544 magnetization      -0.5515197

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.48730582
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76645559
  PAW double counting   =     84610.50078442   -92045.54514051
  entropy T*S    EENTRO =        -0.01991542
  eigenvalues    EBANDS =    -21668.89789116
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19905878 eV

  energy without entropy =    -1001.17914336  energy(sigma->0) =    -1001.18910107


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




--------------------------------------- Iteration      6(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4594: real time      0.4606
    SETDIJ:  cpu time      1.8525: real time      1.8572
    TRIAL :  cpu time      1.7249: real time      1.7294
    CORREC:  cpu time      2.6825: real time      2.6893
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      6.8594: real time      6.8773

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7678755E-05  ( 0.9976288E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9612472 magnetization      -0.5515427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.43432973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.76265074
  PAW double counting   =     84610.62953949   -92045.68580483
  entropy T*S    EENTRO =        -0.01991473
  eigenvalues    EBANDS =    -21668.93516158
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19906646 eV

  energy without entropy =    -1001.17915173  energy(sigma->0) =    -1001.18910909


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




--------------------------------------- Iteration      6(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4513: real time      0.4525
    SETDIJ:  cpu time      1.8485: real time      1.8532
    TRIAL :  cpu time      1.7926: real time      1.7973
    CORREC:  cpu time      2.6752: real time      2.6819
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      6.9086: real time      6.9266

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6762682E-05  ( 0.1528970E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9614155 magnetization      -0.5515639

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.38548884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75910114
  PAW double counting   =     84610.75626570   -92045.82325058
  entropy T*S    EENTRO =        -0.01991402
  eigenvalues    EBANDS =    -21668.96974076
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19907322 eV

  energy without entropy =    -1001.17915920  energy(sigma->0) =    -1001.18911621


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




--------------------------------------- Iteration      6(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4534: real time      0.4546
    SETDIJ:  cpu time      1.8557: real time      1.8603
    TRIAL :  cpu time      1.7758: real time      1.7804
    CORREC:  cpu time      2.7254: real time      2.7323
    CHARGE:  cpu time      0.1539: real time      0.1543
    --------------------------------------------
      LOOP:  cpu time      6.9652: real time      6.9833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6044458E-05  ( 0.2182606E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9615685 magnetization      -0.5515834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.33978173
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75576315
  PAW double counting   =     84610.88015762   -92045.95661188
  entropy T*S    EENTRO =        -0.01991336
  eigenvalues    EBANDS =    -21669.00264725
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19907926 eV

  energy without entropy =    -1001.17916590  energy(sigma->0) =    -1001.18912258


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




--------------------------------------- Iteration      6(  32)  ---------------------------------------


    POTLOK:  cpu time      0.4930: real time      0.4943
    SETDIJ:  cpu time      1.8580: real time      1.8627
    TRIAL :  cpu time      1.7963: real time      1.8009
    CORREC:  cpu time      2.6978: real time      2.7046
    CHARGE:  cpu time      0.1393: real time      0.1396
    --------------------------------------------
      LOOP:  cpu time      6.9854: real time      7.0036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5447073E-05  ( 0.2131117E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9617052 magnetization      -0.5516019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.29782252
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.75266235
  PAW double counting   =     84611.00131343   -92046.08651033
  entropy T*S    EENTRO =        -0.01991267
  eigenvalues    EBANDS =    -21669.03276914
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19908471 eV

  energy without entropy =    -1001.17917204  energy(sigma->0) =    -1001.18912838


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




--------------------------------------- Iteration      6(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4530: real time      0.4543
    SETDIJ:  cpu time      1.8586: real time      1.8633
    TRIAL :  cpu time      1.7582: real time      1.7628
    CORREC:  cpu time      2.7548: real time      2.7618
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      6.9657: real time      6.9839

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4977264E-05  ( 0.2481460E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9618429 magnetization      -0.5516170

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.25810859
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74972635
  PAW double counting   =     84611.11841147   -92046.21127481
  entropy T*S    EENTRO =        -0.01991208
  eigenvalues    EBANDS =    -21669.06188630
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19908969 eV

  energy without entropy =    -1001.17917761  energy(sigma->0) =    -1001.18913365


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




--------------------------------------- Iteration      6(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4546
    SETDIJ:  cpu time      1.8769: real time      1.8816
    TRIAL :  cpu time      1.8313: real time      1.8360
    CORREC:  cpu time      3.0094: real time      3.0170
    CHARGE:  cpu time      0.1521: real time      0.1526
    --------------------------------------------
      LOOP:  cpu time      7.3243: real time      7.3430

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4481830E-05  ( 0.5069518E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9619728 magnetization      -0.5516308

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.22217038
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74702867
  PAW double counting   =     84611.23129978   -92046.33189864
  entropy T*S    EENTRO =        -0.01991139
  eigenvalues    EBANDS =    -21669.08739637
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19909417 eV

  energy without entropy =    -1001.17918278  energy(sigma->0) =    -1001.18913848


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




--------------------------------------- Iteration      6(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4511: real time      0.4522
    SETDIJ:  cpu time      1.8630: real time      1.8677
    TRIAL :  cpu time      1.6988: real time      1.7034
    CORREC:  cpu time     12.6928: real time     12.7256
    CHARGE:  cpu time      0.1541: real time      0.1544
    --------------------------------------------
      LOOP:  cpu time     16.8610: real time     16.9047

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4068992E-05  (-0.9320891E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9630038 magnetization      -0.5516893

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64360.18662264
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.74440166
  PAW double counting   =     84611.33745244   -92046.44467796
  entropy T*S    EENTRO =        -0.01990851
  eigenvalues    EBANDS =    -21669.11369521
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19909824 eV

  energy without entropy =    -1001.17918973  energy(sigma->0) =    -1001.18914399


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




--------------------------------------- Iteration      6(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4593: real time      0.4605
    SETDIJ:  cpu time      1.8540: real time      1.8587
    TRIAL :  cpu time      1.7682: real time      1.7729
    CORREC:  cpu time      3.1738: real time      3.1820
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3957: real time      7.4152

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1902944E-04  (-0.2517840E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9645132 magnetization      -0.5518070

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.98642202
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.72911546
  PAW double counting   =     84611.99786840   -92047.15862175
  entropy T*S    EENTRO =        -0.01989918
  eigenvalues    EBANDS =    -21669.24510372
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19911727 eV

  energy without entropy =    -1001.17921809  energy(sigma->0) =    -1001.18916768


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




--------------------------------------- Iteration      6(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4529: real time      0.4539
    SETDIJ:  cpu time      1.8477: real time      1.8523
    TRIAL :  cpu time      1.7608: real time      1.7655
    CORREC:  cpu time      3.1540: real time      3.1622
    CHARGE:  cpu time      0.1392: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.3557: real time      7.3747

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2487421E-04  (-0.2416567E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9685891 magnetization      -0.5520120

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.60743929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70206693
  PAW double counting   =     84613.01996467   -92048.24300168
  entropy T*S    EENTRO =        -0.01988937
  eigenvalues    EBANDS =    -21669.53478845
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19914214 eV

  energy without entropy =    -1001.17925277  energy(sigma->0) =    -1001.18919746


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




--------------------------------------- Iteration      6(  38)  ---------------------------------------


    POTLOK:  cpu time      0.4553: real time      0.4565
    SETDIJ:  cpu time      1.8519: real time      1.8565
    TRIAL :  cpu time      1.7740: real time      1.7786
    CORREC:  cpu time      3.2029: real time      3.2113
    CHARGE:  cpu time      0.1458: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time      7.4308: real time      7.4504

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2500074E-04  (-0.5103083E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9698266 magnetization      -0.5520556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.90263420
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64867575
  PAW double counting   =     84615.29285237   -92050.70489764
  entropy T*S    EENTRO =        -0.01988731
  eigenvalues    EBANDS =    -21669.99722891
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19916714 eV

  energy without entropy =    -1001.17927984  energy(sigma->0) =    -1001.18922349


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




--------------------------------------- Iteration      6(  39)  ---------------------------------------


    POTLOK:  cpu time      0.5184: real time      0.5197
    SETDIJ:  cpu time      1.8446: real time      1.8492
    TRIAL :  cpu time      1.8180: real time      1.8229
    CORREC:  cpu time      3.1537: real time      3.1618
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.4771: real time      7.4963

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8869989E-05  (-0.3271762E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9703469 magnetization      -0.5520649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.73239126
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63564269
  PAW double counting   =     84615.87149317   -92051.33868964
  entropy T*S    EENTRO =        -0.01988628
  eigenvalues    EBANDS =    -21670.09929852
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19917601 eV

  energy without entropy =    -1001.17928973  energy(sigma->0) =    -1001.18923287


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




--------------------------------------- Iteration      6(  40)  ---------------------------------------


    POTLOK:  cpu time      0.4543: real time      0.4555
    SETDIJ:  cpu time      1.8484: real time      1.8529
    TRIAL :  cpu time      1.7463: real time      1.7510
    CORREC:  cpu time      3.1699: real time      3.1782
    CHARGE:  cpu time      0.1399: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.3601: real time      7.3793

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3486552E-05  (-0.1389121E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9706431 magnetization      -0.5520629

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.68550327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63224938
  PAW double counting   =     84616.02179602   -92051.50755836
  entropy T*S    EENTRO =        -0.01988570
  eigenvalues    EBANDS =    -21670.12423184
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19917950 eV

  energy without entropy =    -1001.17929380  energy(sigma->0) =    -1001.18923665


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




--------------------------------------- Iteration      6(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4547
    SETDIJ:  cpu time      1.8720: real time      1.8767
    TRIAL :  cpu time      1.8021: real time      1.8069
    CORREC:  cpu time      3.2275: real time      3.2358
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4953: real time      7.5149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5697511E-06  (-0.1654495E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9710313 magnetization      -0.5520527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.68320554
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63235456
  PAW double counting   =     84616.01434847   -92051.50581049
  entropy T*S    EENTRO =        -0.01988575
  eigenvalues    EBANDS =    -21670.12093622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918007 eV

  energy without entropy =    -1001.17929432  energy(sigma->0) =    -1001.18923720


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




--------------------------------------- Iteration      6(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4549
    SETDIJ:  cpu time      1.8560: real time      1.8605
    TRIAL :  cpu time      1.7423: real time      1.7470
    CORREC:  cpu time      3.1992: real time      3.2075
    CHARGE:  cpu time      0.1516: real time      0.1519
    --------------------------------------------
      LOOP:  cpu time      7.4037: real time      7.4232

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1008593E-06  (-0.2711905E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9712410 magnetization      -0.5520347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.70351143
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63414795
  PAW double counting   =     84615.94196921   -92051.43881264
  entropy T*S    EENTRO =        -0.01988810
  eigenvalues    EBANDS =    -21670.09704217
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19917997 eV

  energy without entropy =    -1001.17929187  energy(sigma->0) =    -1001.18923592


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




--------------------------------------- Iteration      6(  43)  ---------------------------------------


    POTLOK:  cpu time      0.5154: real time      0.5168
    SETDIJ:  cpu time      1.8592: real time      1.8639
    TRIAL :  cpu time      1.8114: real time      1.8163
    CORREC:  cpu time      3.1641: real time      3.1722
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4911: real time      7.5106

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1628156E-05  (-0.1402984E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9713686 magnetization      -0.5520254

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.74854266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63712635
  PAW double counting   =     84615.84822728   -92051.34871402
  entropy T*S    EENTRO =        -0.01988834
  eigenvalues    EBANDS =    -21670.05134530
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918160 eV

  energy without entropy =    -1001.17929326  energy(sigma->0) =    -1001.18923743


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




--------------------------------------- Iteration      6(  44)  ---------------------------------------


    POTLOK:  cpu time      0.4608: real time      0.4619
    SETDIJ:  cpu time      1.8680: real time      1.8728
    TRIAL :  cpu time      1.7873: real time      1.7921
    CORREC:  cpu time      3.1867: real time      3.1950
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.4433: real time      7.4629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4173344E-06  (-0.1176613E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9715131 magnetization      -0.5520128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.77406701
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.63927122
  PAW double counting   =     84615.75396128   -92051.25307156
  entropy T*S    EENTRO =        -0.01988949
  eigenvalues    EBANDS =    -21670.02934245
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918202 eV

  energy without entropy =    -1001.17929252  energy(sigma->0) =    -1001.18923727


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




--------------------------------------- Iteration      6(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4569
    SETDIJ:  cpu time      1.8527: real time      1.8574
    TRIAL :  cpu time      1.8743: real time      1.8793
    CORREC:  cpu time      3.1727: real time      3.1809
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.4965: real time      7.5161

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2411543E-06  (-0.1034650E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9716297 magnetization      -0.5520032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.80350841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64139093
  PAW double counting   =     84615.67699055   -92051.17780757
  entropy T*S    EENTRO =        -0.01989003
  eigenvalues    EBANDS =    -21670.00031312
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918226 eV

  energy without entropy =    -1001.17929223  energy(sigma->0) =    -1001.18923724


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




--------------------------------------- Iteration      6(  46)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4596
    SETDIJ:  cpu time      1.8665: real time      1.8712
    TRIAL :  cpu time      1.7270: real time      1.7317
    CORREC:  cpu time      3.1997: real time      3.2078
    CHARGE:  cpu time      0.1745: real time      0.1749
    --------------------------------------------
      LOOP:  cpu time      7.4273: real time      7.4466

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1722365E-06  (-0.9208911E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9717449 magnetization      -0.5519936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.82586584
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64316940
  PAW double counting   =     84615.60186472   -92051.10294977
  entropy T*S    EENTRO =        -0.01989073
  eigenvalues    EBANDS =    -21669.97946576
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918243 eV

  energy without entropy =    -1001.17929170  energy(sigma->0) =    -1001.18923706


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




--------------------------------------- Iteration      6(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4825: real time      0.4838
    SETDIJ:  cpu time      1.8437: real time      1.8483
    TRIAL :  cpu time      1.7885: real time      1.7933
    CORREC:  cpu time      3.1710: real time      3.1792
    CHARGE:  cpu time      0.1391: real time      0.1395
    --------------------------------------------
      LOOP:  cpu time      7.4263: real time      7.4456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054141E-06  (-0.8396535E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9718517 magnetization      -0.5519848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.84739465
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64481926
  PAW double counting   =     84615.53414075   -92051.03626444
  entropy T*S    EENTRO =        -0.01989129
  eigenvalues    EBANDS =    -21669.95854757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918253 eV

  energy without entropy =    -1001.17929124  energy(sigma->0) =    -1001.18923689


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




--------------------------------------- Iteration      6(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8688: real time      1.8735
    TRIAL :  cpu time      1.8231: real time      1.8280
    CORREC:  cpu time      3.2324: real time      3.2408
    CHARGE:  cpu time      0.1411: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.5204: real time      7.5402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8288771E-07  (-0.7896508E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9719581 magnetization      -0.5519760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.86625848
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64630992
  PAW double counting   =     84615.46926929   -92050.97225502
  entropy T*S    EENTRO =        -0.01989186
  eigenvalues    EBANDS =    -21669.94031189
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918262 eV

  energy without entropy =    -1001.17929075  energy(sigma->0) =    -1001.18923668


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




--------------------------------------- Iteration      6(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4565
    SETDIJ:  cpu time      1.8455: real time      1.8501
    TRIAL :  cpu time      1.8372: real time      1.8421
    CORREC:  cpu time      3.3409: real time      3.3495
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.6196: real time      7.6395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1046428E-06  (-0.7571342E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9720651 magnetization      -0.5519671

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.88411811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64772280
  PAW double counting   =     84615.40635414   -92050.91045207
  entropy T*S    EENTRO =        -0.01989241
  eigenvalues    EBANDS =    -21669.92275247
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918272 eV

  energy without entropy =    -1001.17929031  energy(sigma->0) =    -1001.18923652


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




--------------------------------------- Iteration      6(  50)  ---------------------------------------


    POTLOK:  cpu time      0.4535: real time      0.4546
    SETDIJ:  cpu time      1.8631: real time      1.8678
    TRIAL :  cpu time      1.7475: real time      1.7522
    CORREC:  cpu time      3.1946: real time      3.2029
    CHARGE:  cpu time      0.1617: real time      0.1621
    --------------------------------------------
      LOOP:  cpu time      7.4217: real time      7.4408

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1664885E-06  (-0.7201438E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9721731 magnetization      -0.5519581

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.90091079
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64907102
  PAW double counting   =     84615.34376528   -92050.84910385
  entropy T*S    EENTRO =        -0.01989294
  eigenvalues    EBANDS =    -21669.90606700
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918289 eV

  energy without entropy =    -1001.17928995  energy(sigma->0) =    -1001.18923642


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




--------------------------------------- Iteration      6(  51)  ---------------------------------------


    POTLOK:  cpu time      0.5182: real time      0.5195
    SETDIJ:  cpu time      1.9104: real time      1.9152
    TRIAL :  cpu time      1.8015: real time      1.8063
    CORREC:  cpu time      3.2568: real time      3.2652
    CHARGE:  cpu time      0.1511: real time      0.1515
    --------------------------------------------
      LOOP:  cpu time      7.6392: real time      7.6590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2127199E-06  (-0.6861720E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9722822 magnetization      -0.5519489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.91665251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65034759
  PAW double counting   =     84615.28219759   -92050.78897963
  entropy T*S    EENTRO =        -0.01989345
  eigenvalues    EBANDS =    -21669.89015805
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918310 eV

  energy without entropy =    -1001.17928965  energy(sigma->0) =    -1001.18923638


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




--------------------------------------- Iteration      6(  52)  ---------------------------------------


    POTLOK:  cpu time      0.5021: real time      0.5035
    SETDIJ:  cpu time      1.9165: real time      1.9213
    TRIAL :  cpu time      1.7532: real time      1.7578
    CORREC:  cpu time      3.2221: real time      3.2305
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.5352: real time      7.5548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2439192E-06  (-0.6587824E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9723938 magnetization      -0.5519395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.93128849
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65155137
  PAW double counting   =     84615.22148549   -92050.72989387
  entropy T*S    EENTRO =        -0.01989394
  eigenvalues    EBANDS =    -21669.87509925
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918334 eV

  energy without entropy =    -1001.17928940  energy(sigma->0) =    -1001.18923637


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




--------------------------------------- Iteration      6(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4583
    SETDIJ:  cpu time      1.8718: real time      1.8765
    TRIAL :  cpu time      1.7675: real time      1.7722
    CORREC:  cpu time      3.1900: real time      3.1982
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.4272: real time      7.4463

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2830930E-06  (-0.6326513E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9725082 magnetization      -0.5519300

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.94496676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65269206
  PAW double counting   =     84615.16125323   -92050.67150655
  entropy T*S    EENTRO =        -0.01989441
  eigenvalues    EBANDS =    -21669.86071652
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918363 eV

  energy without entropy =    -1001.17928921  energy(sigma->0) =    -1001.18923642


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




--------------------------------------- Iteration      6(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4528: real time      0.4540
    SETDIJ:  cpu time      1.8701: real time      1.8747
    TRIAL :  cpu time      1.7747: real time      1.7795
    CORREC:  cpu time      3.2198: real time      3.2281
    CHARGE:  cpu time      0.1529: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.4712: real time      7.4909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3146997E-06  (-0.6123808E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9726267 magnetization      -0.5519205

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.95766307
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65376840
  PAW double counting   =     84615.10147915   -92050.61379457
  entropy T*S    EENTRO =        -0.01989488
  eigenvalues    EBANDS =    -21669.84703429
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918394 eV

  energy without entropy =    -1001.17928907  energy(sigma->0) =    -1001.18923650


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




--------------------------------------- Iteration      6(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4948: real time      0.4960
    SETDIJ:  cpu time      1.8791: real time      1.8839
    TRIAL :  cpu time      1.8673: real time      1.8722
    CORREC:  cpu time      3.1796: real time      3.1879
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.5623: real time      7.5822

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3505702E-06  (-0.6033319E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9727518 magnetization      -0.5519110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.96948650
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65478856
  PAW double counting   =     84615.04175752   -92050.55638135
  entropy T*S    EENTRO =        -0.01989533
  eigenvalues    EBANDS =    -21669.83392251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918429 eV

  energy without entropy =    -1001.17928896  energy(sigma->0) =    -1001.18923663


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




--------------------------------------- Iteration      6(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4642: real time      0.4654
    SETDIJ:  cpu time      1.8591: real time      1.8638
    TRIAL :  cpu time      1.8153: real time      1.8201
    CORREC:  cpu time      3.1892: real time      3.1976
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4695: real time      7.4890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4000030E-06  (-0.6154255E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9728889 magnetization      -0.5519013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.98060645
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65576803
  PAW double counting   =     84614.98103674   -92050.49826791
  entropy T*S    EENTRO =        -0.01989579
  eigenvalues    EBANDS =    -21669.82117463
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918469 eV

  energy without entropy =    -1001.17928890  energy(sigma->0) =    -1001.18923680


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




--------------------------------------- Iteration      6(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4538: real time      0.4548
    SETDIJ:  cpu time      1.8614: real time      1.8663
    TRIAL :  cpu time      1.8840: real time      1.8891
    CORREC:  cpu time      3.2410: real time      3.2494
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.5813: real time      7.6011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4858157E-06  (-0.6606372E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9730475 magnetization      -0.5518911

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.99134707
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65673686
  PAW double counting   =     84614.91710493   -92050.43737073
  entropy T*S    EENTRO =        -0.01989628
  eigenvalues    EBANDS =    -21669.80836824
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918518 eV

  energy without entropy =    -1001.17928890  energy(sigma->0) =    -1001.18923704


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




--------------------------------------- Iteration      6(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4559
    SETDIJ:  cpu time      1.8586: real time      1.8634
    TRIAL :  cpu time      1.7258: real time      1.7303
    CORREC:  cpu time      3.2049: real time      3.2133
    CHARGE:  cpu time      0.1602: real time      0.1606
    --------------------------------------------
      LOOP:  cpu time      7.4050: real time      7.4278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6331247E-06  (-0.7562170E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9732447 magnetization      -0.5518799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.00211286
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65773782
  PAW double counting   =     84614.84616661   -92050.37014081
  entropy T*S    EENTRO =        -0.01989683
  eigenvalues    EBANDS =    -21669.79489514
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918581 eV

  energy without entropy =    -1001.17928898  energy(sigma->0) =    -1001.18923740


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




--------------------------------------- Iteration      6(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4812: real time      0.4824
    SETDIJ:  cpu time      1.8682: real time      1.8729
    TRIAL :  cpu time      1.9016: real time      1.9066
    CORREC:  cpu time      3.2094: real time      3.2177
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.6022: real time      7.6218

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8776842E-06  (-0.1055460E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9735466 magnetization      -0.5518653

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.01340504
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65883002
  PAW double counting   =     84614.76187332   -92050.29070601
  entropy T*S    EENTRO =        -0.01989758
  eigenvalues    EBANDS =    -21669.77983699
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918669 eV

  energy without entropy =    -1001.17928911  energy(sigma->0) =    -1001.18923790


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




--------------------------------------- Iteration      6(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4645: real time      0.4658
    SETDIJ:  cpu time      1.8630: real time      1.8677
    TRIAL :  cpu time      1.8140: real time      1.8209
    CORREC:  cpu time      3.2099: real time      3.2181
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.4922: real time      7.5137

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1515597E-05  (-0.1022757E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9738455 magnetization      -0.5518536

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.02723278
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66025362
  PAW double counting   =     84614.63890683   -92050.17557500
  entropy T*S    EENTRO =        -0.01989822
  eigenvalues    EBANDS =    -21669.75959816
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918821 eV

  energy without entropy =    -1001.17928999  energy(sigma->0) =    -1001.18923910


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




--------------------------------------- Iteration      6(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8670: real time      1.8717
    TRIAL :  cpu time      1.8221: real time      1.8269
    CORREC:  cpu time      3.2026: real time      3.2109
    CHARGE:  cpu time      0.1707: real time      0.1711
    --------------------------------------------
      LOOP:  cpu time      7.5177: real time      7.5373

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1074572E-05  (-0.6289667E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9757483 magnetization      -0.5517836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.03671412
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66135986
  PAW double counting   =     84614.52361556   -92050.06856368
  entropy T*S    EENTRO =        -0.01990206
  eigenvalues    EBANDS =    -21669.74294353
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19918928 eV

  energy without entropy =    -1001.17928722  energy(sigma->0) =    -1001.18923825


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




--------------------------------------- Iteration      6(  62)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4598
    SETDIJ:  cpu time      1.8732: real time      1.8779
    TRIAL :  cpu time      1.7523: real time      1.7568
    CORREC:  cpu time      3.2549: real time      3.2635
    CHARGE:  cpu time      0.1700: real time      0.1704
    --------------------------------------------
      LOOP:  cpu time      7.5097: real time      7.5296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8738309E-05  (-0.6445130E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9779051 magnetization      -0.5517156

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.09214399
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66807722
  PAW double counting   =     84613.79567012   -92049.39372311
  entropy T*S    EENTRO =        -0.01990553
  eigenvalues    EBANDS =    -21669.64113106
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919802 eV

  energy without entropy =    -1001.17929248  energy(sigma->0) =    -1001.18924525


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




--------------------------------------- Iteration      6(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4963: real time      0.4975
    SETDIJ:  cpu time      1.8758: real time      1.8805
    TRIAL :  cpu time      1.7964: real time      1.8012
    CORREC:  cpu time      3.2054: real time      3.2137
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.5148: real time      7.5342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7689378E-05  (-0.1965808E-04)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9779049 magnetization      -0.5517186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.12346176
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67357478
  PAW double counting   =     84612.99649467   -92048.65851112
  entropy T*S    EENTRO =        -0.01990539
  eigenvalues    EBANDS =    -21669.55133622
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19919033 eV

  energy without entropy =    -1001.17928494  energy(sigma->0) =    -1001.18923763


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




--------------------------------------- Iteration      6(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4547: real time      0.4559
    SETDIJ:  cpu time      1.8684: real time      1.8731
    TRIAL :  cpu time      1.7602: real time      1.7649
    CORREC:  cpu time      3.1863: real time      3.1946
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.4102: real time      7.4299

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1995127E-04  (-0.1704893E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9779034 magnetization      -0.5517215

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.11810236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67320845
  PAW double counting   =     84613.00060795   -92048.66320029
  entropy T*S    EENTRO =        -0.01990521
  eigenvalues    EBANDS =    -21669.55577349
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921028 eV

  energy without entropy =    -1001.17930507  energy(sigma->0) =    -1001.18925768


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




--------------------------------------- Iteration      6(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4582
    SETDIJ:  cpu time      1.8622: real time      1.8669
    TRIAL :  cpu time      1.8471: real time      1.8532
    CORREC:  cpu time      2.8783: real time      2.8854
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.1850: real time      7.2043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2049390E-05  ( 0.2754219E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9778996 magnetization      -0.5517310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.11107010
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67272784
  PAW double counting   =     84613.00573792   -92048.66898392
  entropy T*S    EENTRO =        -0.01990466
  eigenvalues    EBANDS =    -21669.56167371
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921233 eV

  energy without entropy =    -1001.17930767  energy(sigma->0) =    -1001.18926000


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




--------------------------------------- Iteration      6(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4524: real time      0.4535
    SETDIJ:  cpu time      1.8455: real time      1.8500
    TRIAL :  cpu time      1.7341: real time      1.7386
    CORREC:  cpu time      2.7314: real time      2.7380
    CHARGE:  cpu time      0.1673: real time      0.1677
    --------------------------------------------
      LOOP:  cpu time      6.9319: real time      6.9492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1711465E-05  ( 0.1087070E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9778972 magnetization      -0.5517605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.08945592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67124475
  PAW double counting   =     84613.02183955   -92048.68710260
  entropy T*S    EENTRO =        -0.01990301
  eigenvalues    EBANDS =    -21669.57979002
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921404 eV

  energy without entropy =    -1001.17931104  energy(sigma->0) =    -1001.18926254


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




--------------------------------------- Iteration      6(  67)  ---------------------------------------


    POTLOK:  cpu time      0.5147: real time      0.5160
    SETDIJ:  cpu time      1.8607: real time      1.8652
    TRIAL :  cpu time      1.8230: real time      1.8277
    CORREC:  cpu time      2.7473: real time      2.7540
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.0860: real time      7.1043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5352020E-05  ( 0.1929308E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9779293 magnetization      -0.5518015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64359.02363958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66670607
  PAW double counting   =     84613.07176752   -92048.74355235
  entropy T*S    EENTRO =        -0.01990080
  eigenvalues    EBANDS =    -21669.63455290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19921939 eV

  energy without entropy =    -1001.17931859  energy(sigma->0) =    -1001.18926899


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




--------------------------------------- Iteration      6(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4590
    SETDIJ:  cpu time      1.8576: real time      1.8621
    TRIAL :  cpu time      1.7694: real time      1.7740
    CORREC:  cpu time      2.7509: real time      2.7576
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      6.9759: real time      6.9937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9235708E-05  ( 0.2757014E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9780432 magnetization      -0.5518635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.93371512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66044885
  PAW double counting   =     84613.14291923   -92048.82476553
  entropy T*S    EENTRO =        -0.01989753
  eigenvalues    EBANDS =    -21669.70817011
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19922863 eV

  energy without entropy =    -1001.17933110  energy(sigma->0) =    -1001.18927987


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




--------------------------------------- Iteration      6(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8821: real time      1.8867
    TRIAL :  cpu time      1.8202: real time      1.8250
    CORREC:  cpu time      3.2647: real time      3.2727
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.5623: real time      7.5812

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394817E-04  (-0.5459471E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9780803 magnetization      -0.5518614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.80113539
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65115613
  PAW double counting   =     84613.25202121   -92048.95038370
  entropy T*S    EENTRO =        -0.01989764
  eigenvalues    EBANDS =    -21669.81495815
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924258 eV

  energy without entropy =    -1001.17934494  energy(sigma->0) =    -1001.18929376


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




--------------------------------------- Iteration      6(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4562
    SETDIJ:  cpu time      1.8475: real time      1.8519
    TRIAL :  cpu time      1.6996: real time      1.7039
    CORREC:  cpu time      3.1789: real time      3.1867
    CHARGE:  cpu time      0.1402: real time      0.1406
    --------------------------------------------
      LOOP:  cpu time      7.3224: real time      7.3404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1180160E-06  (-0.1027458E-06)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781038 magnetization      -0.5518601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.80780257
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65159125
  PAW double counting   =     84613.24863496   -92048.94713912
  entropy T*S    EENTRO =        -0.01989772
  eigenvalues    EBANDS =    -21669.80858443
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924269 eV

  energy without entropy =    -1001.17934498  energy(sigma->0) =    -1001.18929384


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




--------------------------------------- Iteration      6(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4555: real time      0.4566
    SETDIJ:  cpu time      1.8390: real time      1.8433
    TRIAL :  cpu time      1.7732: real time      1.7776
    CORREC:  cpu time      3.2317: real time      3.2413
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.4406: real time      7.4606

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2283632E-06  (-0.3329390E-07)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781167 magnetization      -0.5518595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.81204415
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65186572
  PAW double counting   =     84613.24657998   -92048.94519551
  entropy T*S    EENTRO =        -0.01989776
  eigenvalues    EBANDS =    -21669.80450565
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924247 eV

  energy without entropy =    -1001.17934470  energy(sigma->0) =    -1001.18929358


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




--------------------------------------- Iteration      6(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8484: real time      1.8527
    TRIAL :  cpu time      1.7327: real time      1.7371
    CORREC:  cpu time      3.2516: real time      3.2595
    CHARGE:  cpu time      0.1402: real time      0.1405
    --------------------------------------------
      LOOP:  cpu time      7.4275: real time      7.4458

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1555018E-06  (-0.2383898E-07)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781275 magnetization      -0.5518590

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.81437473
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65201572
  PAW double counting   =     84613.24547195   -92048.94415412
  entropy T*S    EENTRO =        -0.01989780
  eigenvalues    EBANDS =    -21669.80225822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924231 eV

  energy without entropy =    -1001.17934451  energy(sigma->0) =    -1001.18929341


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




--------------------------------------- Iteration      6(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4595: real time      0.4606
    SETDIJ:  cpu time      1.8693: real time      1.8737
    TRIAL :  cpu time      1.7531: real time      1.7574
    CORREC:  cpu time      3.4630: real time      3.4714
    CHARGE:  cpu time      0.1737: real time      0.1741
    --------------------------------------------
      LOOP:  cpu time      7.7196: real time      7.7385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1349836E-06  (-0.1866864E-07)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781369 magnetization      -0.5518587

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.81632435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65214109
  PAW double counting   =     84613.24453145   -92048.94326758
  entropy T*S    EENTRO =        -0.01989784
  eigenvalues    EBANDS =    -21669.80037984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924218 eV

  energy without entropy =    -1001.17934434  energy(sigma->0) =    -1001.18929326


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




--------------------------------------- Iteration      6(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4748: real time      0.4759
    SETDIJ:  cpu time      1.9262: real time      1.9308
    TRIAL :  cpu time      1.7044: real time      1.7087
    CORREC:  cpu time      3.1681: real time      3.1758
    CHARGE:  cpu time      0.1401: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4147: real time      7.4328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1196167E-06  (-0.1538817E-07)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781453 magnetization      -0.5518584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.81802315
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65225024
  PAW double counting   =     84613.24369918   -92048.94248081
  entropy T*S    EENTRO =        -0.01989787
  eigenvalues    EBANDS =    -21669.79874452
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924206 eV

  energy without entropy =    -1001.17934419  energy(sigma->0) =    -1001.18929312


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




--------------------------------------- Iteration      6(  75)  ---------------------------------------


    POTLOK:  cpu time      0.4554: real time      0.4565
    SETDIJ:  cpu time      1.8821: real time      1.8865
    TRIAL :  cpu time      1.9260: real time      1.9308
    CORREC:  cpu time      3.2055: real time      3.2133
    CHARGE:  cpu time      0.1432: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time      7.6136: real time      7.6321

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1072913E-06  (-0.1310539E-07)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781529 magnetization      -0.5518582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.81954049
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65234763
  PAW double counting   =     84613.24294398   -92048.94176488
  entropy T*S    EENTRO =        -0.01989790
  eigenvalues    EBANDS =    -21669.79728517
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924195 eV

  energy without entropy =    -1001.17934405  energy(sigma->0) =    -1001.18929300


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




--------------------------------------- Iteration      6(  76)  ---------------------------------------


    POTLOK:  cpu time      0.4551: real time      0.4561
    SETDIJ:  cpu time      1.8500: real time      1.8544
    TRIAL :  cpu time      1.7769: real time      1.7814
    CORREC:  cpu time      3.2484: real time      3.2563
    EDDIAG:  cpu time      0.4655: real time      0.4666
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.9365: real time      7.9560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9739597E-07  (-0.1141789E-07)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781599 magnetization      -0.5518580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1013.74279950
  Ewald energy   TEWEN  =     -5334.53568625
  -Hartree energ DENC   =    -64358.82091760
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65243592
  PAW double counting   =     84613.24224924   -92048.94110460
  entropy T*S    EENTRO =        -0.01989792
  eigenvalues    EBANDS =    -21669.79596176
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19924185 eV

  energy without entropy =    -1001.17934393  energy(sigma->0) =    -1001.18929289


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


  average scaling for gradient   1.0494


 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 -90.3510       2 -54.7730       3 -51.7101       4 -55.0217       5 -53.7523
       6 -50.8266       7 -50.5882       8 -52.1653       9 -50.5790      10-103.8905
      11-105.2972      12-104.1897      13-104.5388      14-105.2707      15-103.9498
      16-105.5335      17-106.0940      18-105.9361      19-105.6239      20-105.1815
      21-105.2755      22-104.4060      23-105.3458      24 -85.2990      25 -86.0828
      26 -85.9604      27 -85.2768      28 -84.3517      29 -85.6415      30 -85.2780
      31 -83.9469      32 -86.7182      33 -85.6151      34 -84.2828      35 -85.2453
      36 -85.4872      37 -86.2538      38-125.9937      39-123.0406      40-125.5610
      41-126.5105      42-127.3698      43-126.1141      44-125.4424      45-124.9658
      46-122.8379      47-123.4019      48-126.5217      49-124.9080      50-125.5614
      51-125.6674      52-125.3209      53-124.7949      54-124.2762      55-122.9294
      56-123.2128      57-122.6625      58-125.3093      59-126.5183      60-127.0197
      61-125.9024      62-125.4723      63-125.1805      64-124.3934      65-125.2918
      66-124.9287      67-124.4887      68-125.4109      69-122.6394      70-125.6849
      71-126.8774      72-122.7738      73-126.2529      74-123.5216      75-123.1924
      76-125.0050      77-127.3676      78-126.8275      79-127.0482      80-123.0371
      81-126.8867      82-124.2623      83-122.4763      84-125.6659      85-123.8419
      86-125.4603      87-125.7607      88-124.7065      89-125.5100      90-124.1700
      91-125.5959      92-123.6522      93-123.2632      94-126.6950      95-126.9845
      96-126.4738      97-125.3104      98-124.1215      99-124.9261     100-125.7406
     101-125.0557     102-126.4654     103-124.8171     104-127.0634     105-122.7791
     106-123.9425     107-125.6192     108-124.5197     109-123.1968
 
 
 
 E-fermi :  -1.1174     XC(G=0):  -6.7637     alpha+bet : -6.2281

 Fermi energy:        -1.1174172940

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9751      1.00000
      2    -140.7273      1.00000
      3    -139.7078      1.00000
      4    -138.1024      1.00000
      5    -137.6289      1.00000
      6    -136.7603      1.00000
      7    -136.5158      1.00000
      8    -136.5096      1.00000
      9    -117.2456      1.00000
     10    -106.9158      1.00000
     11    -106.7620      1.00000
     12    -106.4472      1.00000
     13    -106.3570      1.00000
     14    -106.1698      1.00000
     15    -106.1202      1.00000
     16    -106.0946      1.00000
     17    -106.0941      1.00000
     18    -106.0077      1.00000
     19    -105.3626      1.00000
     20    -105.2276      1.00000
     21    -105.0162      1.00000
     22    -104.7719      1.00000
     23    -104.7149      1.00000
     24     -95.2096      1.00000
     25     -95.1978      1.00000
     26     -95.1756      1.00000
     27     -94.9692      1.00000
     28     -94.9420      1.00000
     29     -94.9285      1.00000
     30     -93.9759      1.00000
     31     -93.9387      1.00000
     32     -93.8308      1.00000
     33     -92.3898      1.00000
     34     -92.2824      1.00000
     35     -92.2770      1.00000
     36     -91.9270      1.00000
     37     -91.8121      1.00000
     38     -91.7929      1.00000
     39     -90.9858      1.00000
     40     -90.9735      1.00000
     41     -90.9596      1.00000
     42     -90.7621      1.00000
     43     -90.7349      1.00000
     44     -90.7290      1.00000
     45     -90.7268      1.00000
     46     -90.7086      1.00000
     47     -90.6999      1.00000
     48     -73.1691      1.00000
     49     -73.1571      1.00000
     50     -73.0980      1.00000
     51     -66.6912      1.00000
     52     -66.6314      1.00000
     53     -66.6099      1.00000
     54     -66.5245      1.00000
     55     -66.4938      1.00000
     56     -66.4508      1.00000
     57     -66.2125      1.00000
     58     -66.1850      1.00000
     59     -66.1468      1.00000
     60     -66.1281      1.00000
     61     -66.0725      1.00000
     62     -66.0373      1.00000
     63     -65.9264      1.00000
     64     -65.9078      1.00000
     65     -65.8887      1.00000
     66     -65.8601      1.00000
     67     -65.8566      1.00000
     68     -65.8553      1.00000
     69     -65.8467      1.00000
     70     -65.8443      1.00000
     71     -65.8354      1.00000
     72     -65.7997      1.00000
     73     -65.7862      1.00000
     74     -65.7734      1.00000
     75     -65.7654      1.00000
     76     -65.7438      1.00000
     77     -65.6874      1.00000
     78     -65.1122      1.00000
     79     -65.0932      1.00000
     80     -65.0649      1.00000
     81     -65.0053      1.00000
     82     -64.9679      1.00000
     83     -64.8947      1.00000
     84     -64.7926      1.00000
     85     -64.7417      1.00000
     86     -64.6965      1.00000
     87     -64.5444      1.00000
     88     -64.5029      1.00000
     89     -64.4681      1.00000
     90     -64.4571      1.00000
     91     -64.4528      1.00000
     92     -64.4027      1.00000
     93     -26.1162      1.00000
     94     -25.8587      1.00000
     95     -25.4007      1.00000
     96     -25.3112      1.00000
     97     -25.1227      1.00000
     98     -24.9814      1.00000
     99     -24.9444      1.00000
    100     -24.7820      1.00000
    101     -24.6736      1.00000
    102     -24.5247      1.00000
    103     -24.1715      1.00000
    104     -24.1092      1.00000
    105     -23.8427      1.00000
    106     -23.7329      1.00000
    107     -23.6728      1.00000
    108     -23.3878      1.00000
    109     -23.3709      1.00000
    110     -23.2455      1.00000
    111     -23.1444      1.00000
    112     -23.1078      1.00000
    113     -23.0652      1.00000
    114     -23.0404      1.00000
    115     -23.0026      1.00000
    116     -22.9826      1.00000
    117     -22.8780      1.00000
    118     -22.8081      1.00000
    119     -22.7209      1.00000
    120     -22.6821      1.00000
    121     -22.6689      1.00000
    122     -22.5827      1.00000
    123     -22.4330      1.00000
    124     -22.4102      1.00000
    125     -22.3438      1.00000
    126     -22.3020      1.00000
    127     -22.2074      1.00000
    128     -22.1801      1.00000
    129     -22.0917      1.00000
    130     -22.0659      1.00000
    131     -22.0464      1.00000
    132     -21.9827      1.00000
    133     -21.9404      1.00000
    134     -21.8614      1.00000
    135     -21.7581      1.00000
    136     -21.7116      1.00000
    137     -21.6731      1.00000
    138     -21.4311      1.00000
    139     -21.3602      1.00000
    140     -21.3187      1.00000
    141     -21.2106      1.00000
    142     -21.1140      1.00000
    143     -21.0206      1.00000
    144     -20.9367      1.00000
    145     -20.8597      1.00000
    146     -20.8064      1.00000
    147     -20.7050      1.00000
    148     -20.6084      1.00000
    149     -20.4427      1.00000
    150     -20.3054      1.00000
    151     -20.1630      1.00000
    152     -20.0772      1.00000
    153     -19.8161      1.00000
    154     -19.7509      1.00000
    155     -19.5028      1.00000
    156     -19.3760      1.00000
    157     -19.2380      1.00000
    158     -19.2100      1.00000
    159     -19.0968      1.00000
    160     -18.9494      1.00000
    161     -18.9380      1.00000
    162     -18.8522      1.00000
    163     -18.7611      1.00000
    164     -18.6420      1.00000
    165     -14.4804      1.00000
    166     -14.2996      1.00000
    167     -13.7607      1.00000
    168     -13.2426      1.00000
    169     -12.9330      1.00000
    170     -12.7188      1.00000
    171     -12.6514      1.00000
    172     -12.5539      1.00000
    173     -12.2200      1.00000
    174     -12.0805      1.00000
    175     -11.6107      1.00000
    176     -11.4349      1.00000
    177     -11.3568      1.00000
    178     -11.0590      1.00000
    179     -10.9505      1.00000
    180     -10.8156      1.00000
    181     -10.7386      1.00000
    182     -10.5452      1.00000
    183     -10.4812      1.00000
    184     -10.4200      1.00000
    185     -10.3452      1.00000
    186     -10.3007      1.00000
    187     -10.2406      1.00000
    188     -10.1353      1.00000
    189     -10.0438      1.00000
    190      -9.8820      1.00000
    191      -9.8236      1.00000
    192      -9.6919      1.00000
    193      -9.6089      1.00000
    194      -9.5995      1.00000
    195      -9.4525      1.00000
    196      -9.4078      1.00000
    197      -9.2831      1.00000
    198      -9.2421      1.00000
    199      -9.1432      1.00000
    200      -9.0721      1.00000
    201      -8.9853      1.00000
    202      -8.9531      1.00000
    203      -8.8903      1.00000
    204      -8.7982      1.00000
    205      -8.7625      1.00000
    206      -8.6872      1.00000
    207      -8.6490      1.00000
    208      -8.6210      1.00000
    209      -8.4995      1.00000
    210      -8.4927      1.00000
    211      -8.4704      1.00000
    212      -8.4296      1.00000
    213      -8.2530      1.00000
    214      -8.2023      1.00000
    215      -8.1334      1.00000
    216      -7.9477      1.00000
    217      -7.9325      1.00000
    218      -7.8843      1.00000
    219      -7.8745      1.00000
    220      -7.8323      1.00000
    221      -7.6981      1.00000
    222      -7.6797      1.00000
    223      -7.6547      1.00000
    224      -7.5862      1.00000
    225      -7.5540      1.00000
    226      -7.5122      1.00000
    227      -7.4964      1.00000
    228      -7.4526      1.00000
    229      -7.3783      1.00000
    230      -7.3048      1.00000
    231      -7.2974      1.00000
    232      -7.2362      1.00000
    233      -7.1867      1.00000
    234      -7.1428      1.00000
    235      -7.0506      1.00000
    236      -6.9468      1.00000
    237      -6.9238      1.00000
    238      -6.8414      1.00000
    239      -6.8409      1.00000
    240      -6.7567      1.00000
    241      -6.7071      1.00000
    242      -6.5932      1.00000
    243      -6.5396      1.00000
    244      -6.5086      1.00000
    245      -6.4477      1.00000
    246      -6.4239      1.00000
    247      -6.3592      1.00000
    248      -6.3375      1.00000
    249      -6.2981      1.00000
    250      -6.2621      1.00000
    251      -6.2305      1.00000
    252      -6.1700      1.00000
    253      -6.1353      1.00000
    254      -6.1188      1.00000
    255      -6.0999      1.00000
    256      -6.0838      1.00000
    257      -6.0623      1.00000
    258      -6.0271      1.00000
    259      -5.9395      1.00000
    260      -5.9119      1.00000
    261      -5.8950      1.00000
    262      -5.8772      1.00000
    263      -5.8301      1.00000
    264      -5.8126      1.00000
    265      -5.7966      1.00000
    266      -5.7821      1.00000
    267      -5.7508      1.00000
    268      -5.7373      1.00000
    269      -5.7193      1.00000
    270      -5.6680      1.00000
    271      -5.6485      1.00000
    272      -5.6278      1.00000
    273      -5.6077      1.00000
    274      -5.5940      1.00000
    275      -5.5358      1.00000
    276      -5.5335      1.00000
    277      -5.5177      1.00000
    278      -5.5015      1.00000
    279      -5.4630      1.00000
    280      -5.4440      1.00000
    281      -5.4288      1.00000
    282      -5.4119      1.00000
    283      -5.3664      1.00000
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    385      -1.1473      0.79829
    386      -1.0883      0.20171
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    389       3.4012      0.00000
    390       3.9235      0.00000
    391       4.3482      0.00000
    392       4.4507      0.00000
    393       4.5816      0.00000
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    411       6.0502      0.00000
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    414       6.1696      0.00000
    415       6.2371      0.00000
    416       6.2540      0.00000
    417       6.2927      0.00000
    418       6.3458      0.00000
    419       6.3807      0.00000
    420       6.4215      0.00000
    421       6.4433      0.00000
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    450       7.5831      0.00000
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    452       7.6590      0.00000
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    478       8.4330      0.00000
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    480       8.4977      0.00000
    481       8.5282      0.00000
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    511       9.4980      0.00000
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    519       9.7954      0.00000
    520       9.8297      0.00000
 Fermi energy:        -1.1174172940

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9751      1.00000
      2    -140.7273      1.00000
      3    -139.7079      1.00000
      4    -138.1023      1.00000
      5    -137.6289      1.00000
      6    -136.7602      1.00000
      7    -136.5158      1.00000
      8    -136.5085      1.00000
      9    -118.2404      1.00000
     10    -106.9159      1.00000
     11    -106.7620      1.00000
     12    -106.4472      1.00000
     13    -106.3569      1.00000
     14    -106.1698      1.00000
     15    -106.1202      1.00000
     16    -106.0946      1.00000
     17    -106.0941      1.00000
     18    -106.0077      1.00000
     19    -105.3626      1.00000
     20    -105.2275      1.00000
     21    -105.0161      1.00000
     22    -104.7719      1.00000
     23    -104.7147      1.00000
     24     -95.2096      1.00000
     25     -95.1978      1.00000
     26     -95.1756      1.00000
     27     -94.9692      1.00000
     28     -94.9419      1.00000
     29     -94.9285      1.00000
     30     -93.9760      1.00000
     31     -93.9388      1.00000
     32     -93.8307      1.00000
     33     -92.3898      1.00000
     34     -92.2824      1.00000
     35     -92.2770      1.00000
     36     -91.9270      1.00000
     37     -91.8121      1.00000
     38     -91.7929      1.00000
     39     -90.9858      1.00000
     40     -90.9735      1.00000
     41     -90.9596      1.00000
     42     -90.7621      1.00000
     43     -90.7334      1.00000
     44     -90.7291      1.00000
     45     -90.7254      1.00000
     46     -90.7067      1.00000
     47     -90.6999      1.00000
     48     -74.6579      1.00000
     49     -74.2180      1.00000
     50     -73.4229      1.00000
     51     -66.6912      1.00000
     52     -66.6314      1.00000
     53     -66.6099      1.00000
     54     -66.5245      1.00000
     55     -66.4938      1.00000
     56     -66.4508      1.00000
     57     -66.2125      1.00000
     58     -66.1850      1.00000
     59     -66.1466      1.00000
     60     -66.1281      1.00000
     61     -66.0724      1.00000
     62     -66.0372      1.00000
     63     -65.9264      1.00000
     64     -65.9078      1.00000
     65     -65.8887      1.00000
     66     -65.8601      1.00000
     67     -65.8566      1.00000
     68     -65.8553      1.00000
     69     -65.8466      1.00000
     70     -65.8442      1.00000
     71     -65.8354      1.00000
     72     -65.7997      1.00000
     73     -65.7862      1.00000
     74     -65.7734      1.00000
     75     -65.7654      1.00000
     76     -65.7438      1.00000
     77     -65.6874      1.00000
     78     -65.1122      1.00000
     79     -65.0932      1.00000
     80     -65.0650      1.00000
     81     -65.0052      1.00000
     82     -64.9679      1.00000
     83     -64.8947      1.00000
     84     -64.7924      1.00000
     85     -64.7414      1.00000
     86     -64.6962      1.00000
     87     -64.5444      1.00000
     88     -64.5028      1.00000
     89     -64.4677      1.00000
     90     -64.4568      1.00000
     91     -64.4528      1.00000
     92     -64.4024      1.00000
     93     -26.1224      1.00000
     94     -25.8587      1.00000
     95     -25.4129      1.00000
     96     -25.3367      1.00000
     97     -25.1234      1.00000
     98     -24.9820      1.00000
     99     -24.9446      1.00000
    100     -24.7820      1.00000
    101     -24.6737      1.00000
    102     -24.5247      1.00000
    103     -24.1718      1.00000
    104     -24.1092      1.00000
    105     -23.8581      1.00000
    106     -23.7427      1.00000
    107     -23.7038      1.00000
    108     -23.4071      1.00000
    109     -23.3762      1.00000
    110     -23.2489      1.00000
    111     -23.1551      1.00000
    112     -23.1151      1.00000
    113     -23.0694      1.00000
    114     -23.0488      1.00000
    115     -23.0118      1.00000
    116     -22.9829      1.00000
    117     -22.8784      1.00000
    118     -22.8632      1.00000
    119     -22.7218      1.00000
    120     -22.6932      1.00000
    121     -22.6721      1.00000
    122     -22.5850      1.00000
    123     -22.4332      1.00000
    124     -22.4104      1.00000
    125     -22.3440      1.00000
    126     -22.3027      1.00000
    127     -22.2075      1.00000
    128     -22.1802      1.00000
    129     -22.0917      1.00000
    130     -22.0659      1.00000
    131     -22.0466      1.00000
    132     -21.9828      1.00000
    133     -21.9405      1.00000
    134     -21.8618      1.00000
    135     -21.7581      1.00000
    136     -21.7116      1.00000
    137     -21.6733      1.00000
    138     -21.4335      1.00000
    139     -21.3735      1.00000
    140     -21.3247      1.00000
    141     -21.2450      1.00000
    142     -21.1971      1.00000
    143     -21.0496      1.00000
    144     -20.9405      1.00000
    145     -20.8621      1.00000
    146     -20.8094      1.00000
    147     -20.7111      1.00000
    148     -20.6087      1.00000
    149     -20.4449      1.00000
    150     -20.3093      1.00000
    151     -20.2239      1.00000
    152     -20.0792      1.00000
    153     -19.8163      1.00000
    154     -19.7512      1.00000
    155     -19.5030      1.00000
    156     -19.3764      1.00000
    157     -19.2419      1.00000
    158     -19.2155      1.00000
    159     -19.1508      1.00000
    160     -18.9800      1.00000
    161     -18.9605      1.00000
    162     -18.8849      1.00000
    163     -18.8027      1.00000
    164     -18.7342      1.00000
    165     -14.4830      1.00000
    166     -14.2997      1.00000
    167     -13.7617      1.00000
    168     -13.2534      1.00000
    169     -12.9362      1.00000
    170     -12.7200      1.00000
    171     -12.6540      1.00000
    172     -12.5564      1.00000
    173     -12.2203      1.00000
    174     -12.0806      1.00000
    175     -11.6150      1.00000
    176     -11.4400      1.00000
    177     -11.3584      1.00000
    178     -11.0655      1.00000
    179     -10.9603      1.00000
    180     -10.8224      1.00000
    181     -10.7392      1.00000
    182     -10.5521      1.00000
    183     -10.4899      1.00000
    184     -10.4245      1.00000
    185     -10.3513      1.00000
    186     -10.3083      1.00000
    187     -10.2455      1.00000
    188     -10.1406      1.00000
    189     -10.0522      1.00000
    190      -9.8906      1.00000
    191      -9.8458      1.00000
    192      -9.7089      1.00000
    193      -9.6327      1.00000
    194      -9.6068      1.00000
    195      -9.4568      1.00000
    196      -9.4105      1.00000
    197      -9.2850      1.00000
    198      -9.2451      1.00000
    199      -9.1449      1.00000
    200      -9.0730      1.00000
    201      -8.9868      1.00000
    202      -8.9555      1.00000
    203      -8.8968      1.00000
    204      -8.7988      1.00000
    205      -8.7650      1.00000
    206      -8.6883      1.00000
    207      -8.6529      1.00000
    208      -8.6254      1.00000
    209      -8.5288      1.00000
    210      -8.4998      1.00000
    211      -8.4748      1.00000
    212      -8.4349      1.00000
    213      -8.3124      1.00000
    214      -8.2425      1.00000
    215      -8.1375      1.00000
    216      -7.9595      1.00000
    217      -7.9431      1.00000
    218      -7.8899      1.00000
    219      -7.8818      1.00000
    220      -7.8439      1.00000
    221      -7.7271      1.00000
    222      -7.6944      1.00000
    223      -7.6740      1.00000
    224      -7.5932      1.00000
    225      -7.5615      1.00000
    226      -7.5286      1.00000
    227      -7.5118      1.00000
    228      -7.4625      1.00000
    229      -7.4239      1.00000
    230      -7.3770      1.00000
    231      -7.3055      1.00000
    232      -7.2811      1.00000
    233      -7.2325      1.00000
    234      -7.1859      1.00000
    235      -7.0672      1.00000
    236      -6.9596      1.00000
    237      -6.9363      1.00000
    238      -6.8529      1.00000
    239      -6.8492      1.00000
    240      -6.7718      1.00000
    241      -6.7104      1.00000
    242      -6.6293      1.00000
    243      -6.5404      1.00000
    244      -6.5113      1.00000
    245      -6.4524      1.00000
    246      -6.4269      1.00000
    247      -6.3738      1.00000
    248      -6.3438      1.00000
    249      -6.3182      1.00000
    250      -6.2736      1.00000
    251      -6.2341      1.00000
    252      -6.1730      1.00000
    253      -6.1402      1.00000
    254      -6.1256      1.00000
    255      -6.1132      1.00000
    256      -6.0953      1.00000
    257      -6.0791      1.00000
    258      -6.0479      1.00000
    259      -5.9813      1.00000
    260      -5.9394      1.00000
    261      -5.9062      1.00000
    262      -5.8857      1.00000
    263      -5.8481      1.00000
    264      -5.8243      1.00000
    265      -5.8049      1.00000
    266      -5.7984      1.00000
    267      -5.7744      1.00000
    268      -5.7586      1.00000
    269      -5.7400      1.00000
    270      -5.7249      1.00000
    271      -5.6635      1.00000
    272      -5.6403      1.00000
    273      -5.6186      1.00000
    274      -5.6114      1.00000
    275      -5.6049      1.00000
    276      -5.5431      1.00000
    277      -5.5371      1.00000
    278      -5.5204      1.00000
    279      -5.5065      1.00000
    280      -5.4720      1.00000
    281      -5.4526      1.00000
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    285      -5.3289      1.00000
    286      -5.3128      1.00000
    287      -5.2766      1.00000
    288      -5.2527      1.00000
    289      -5.2329      1.00000
    290      -5.2140      1.00000
    291      -5.1970      1.00000
    292      -5.1465      1.00000
    293      -5.1176      1.00000
    294      -5.0955      1.00000
    295      -5.0779      1.00000
    296      -5.0084      1.00000
    297      -4.9369      1.00000
    298      -4.9169      1.00000
    299      -4.8563      1.00000
    300      -4.8448      1.00000
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    304      -4.6898      1.00000
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    311      -4.4466      1.00000
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    314      -4.3325      1.00000
    315      -4.3091      1.00000
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    320      -4.1917      1.00000
    321      -4.1835      1.00000
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    325      -4.0755      1.00000
    326      -4.0290      1.00000
    327      -3.9795      1.00000
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    350      -3.2691      1.00000
    351      -3.2217      1.00000
    352      -3.2049      1.00000
    353      -3.1597      1.00000
    354      -3.1039      1.00000
    355      -3.0913      1.00000
    356      -3.0641      1.00000
    357      -3.0377      1.00000
    358      -2.9851      1.00000
    359      -2.9443      1.00000
    360      -2.9357      1.00000
    361      -2.8979      1.00000
    362      -2.8711      1.00000
    363      -2.8304      1.00000
    364      -2.7544      1.00000
    365      -2.7422      1.00000
    366      -2.7108      1.00000
    367      -2.6643      1.00000
    368      -2.6237      1.00000
    369      -2.5857      1.00000
    370      -2.5514      1.00000
    371      -2.4938      1.00000
    372      -2.4610      1.00000
    373      -2.4492      1.00000
    374      -2.3767      1.00000
    375      -2.2468      1.00000
    376      -2.1865      1.00000
    377      -2.0807      1.00000
    378      -1.8965      1.00000
    379      -1.8746      1.00000
    380      -1.7779      1.00000
    381      -1.7622      1.00000
    382      -1.6884      1.00000
    383      -1.6564      1.00000
    384      -1.6267      1.00000
    385      -1.4476      1.00000
    386      -1.4087      1.00000
    387       2.7534      0.00000
    388       3.1815      0.00000
    389       3.3959      0.00000
    390       3.8631      0.00000
    391       4.3457      0.00000
    392       4.4471      0.00000
    393       4.5802      0.00000
    394       4.7417      0.00000
    395       5.0388      0.00000
    396       5.0889      0.00000
    397       5.1302      0.00000
    398       5.2017      0.00000
    399       5.4207      0.00000
    400       5.5014      0.00000
    401       5.5479      0.00000
    402       5.5904      0.00000
    403       5.6517      0.00000
    404       5.6727      0.00000
    405       5.7064      0.00000
    406       5.7699      0.00000
    407       5.7924      0.00000
    408       5.8987      0.00000
    409       5.9935      0.00000
    410       6.0173      0.00000
    411       6.0488      0.00000
    412       6.1296      0.00000
    413       6.1557      0.00000
    414       6.1614      0.00000
    415       6.2346      0.00000
    416       6.2476      0.00000
    417       6.2829      0.00000
    418       6.3402      0.00000
    419       6.3773      0.00000
    420       6.4188      0.00000
    421       6.4400      0.00000
    422       6.5345      0.00000
    423       6.5798      0.00000
    424       6.6489      0.00000
    425       6.6751      0.00000
    426       6.7171      0.00000
    427       6.7864      0.00000
    428       6.8076      0.00000
    429       6.9532      0.00000
    430       6.9770      0.00000
    431       6.9932      0.00000
    432       7.0455      0.00000
    433       7.0722      0.00000
    434       7.0923      0.00000
    435       7.1067      0.00000
    436       7.1187      0.00000
    437       7.1416      0.00000
    438       7.1830      0.00000
    439       7.2095      0.00000
    440       7.2933      0.00000
    441       7.3134      0.00000
    442       7.3436      0.00000
    443       7.3820      0.00000
    444       7.4086      0.00000
    445       7.4396      0.00000
    446       7.4545      0.00000
    447       7.5188      0.00000
    448       7.5347      0.00000
    449       7.5588      0.00000
    450       7.5819      0.00000
    451       7.6034      0.00000
    452       7.6573      0.00000
    453       7.6870      0.00000
    454       7.7300      0.00000
    455       7.7931      0.00000
    456       7.8312      0.00000
    457       7.8509      0.00000
    458       7.8517      0.00000
    459       7.8834      0.00000
    460       7.9112      0.00000
    461       7.9581      0.00000
    462       7.9944      0.00000
    463       8.0247      0.00000
    464       8.0486      0.00000
    465       8.0577      0.00000
    466       8.0768      0.00000
    467       8.1339      0.00000
    468       8.1418      0.00000
    469       8.1598      0.00000
    470       8.1965      0.00000
    471       8.2355      0.00000
    472       8.2529      0.00000
    473       8.2867      0.00000
    474       8.3027      0.00000
    475       8.3103      0.00000
    476       8.3969      0.00000
    477       8.4029      0.00000
    478       8.4288      0.00000
    479       8.4743      0.00000
    480       8.4940      0.00000
    481       8.5255      0.00000
    482       8.5610      0.00000
    483       8.5894      0.00000
    484       8.6095      0.00000
    485       8.6313      0.00000
    486       8.7123      0.00000
    487       8.7199      0.00000
    488       8.7496      0.00000
    489       8.8076      0.00000
    490       8.8223      0.00000
    491       8.8609      0.00000
    492       8.8712      0.00000
    493       8.9205      0.00000
    494       8.9319      0.00000
    495       8.9686      0.00000
    496       9.0048      0.00000
    497       9.0285      0.00000
    498       9.0782      0.00000
    499       9.0965      0.00000
    500       9.1124      0.00000
    501       9.1491      0.00000
    502       9.1968      0.00000
    503       9.2117      0.00000
    504       9.2429      0.00000
    505       9.2548      0.00000
    506       9.2963      0.00000
    507       9.3249      0.00000
    508       9.3655      0.00000
    509       9.4452      0.00000
    510       9.4491      0.00000
    511       9.4933      0.00000
    512       9.5070      0.00000
    513       9.5499      0.00000
    514       9.5966      0.00000
    515       9.6137      0.00000
    516       9.6544      0.00000
    517       9.6714      0.00000
    518       9.7393      0.00000
    519       9.7928      0.00000
    520       9.8247      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
-79.689  16.715 -16.697   0.112  -0.103   0.001   0.098  -0.089
 16.715   3.730  -6.571  -0.017   0.023   0.003  -0.015   0.021
-16.697  -6.571  15.588   0.031  -0.030   0.002   0.017  -0.018
  0.112  -0.017   0.031 -75.416  -0.025  -0.020 -65.719  -0.023
 -0.103   0.023  -0.030  -0.025 -75.404   0.020  -0.023 -65.705
  0.001   0.003   0.002  -0.020   0.020 -75.424  -0.027   0.016
  0.098  -0.015   0.017 -65.719  -0.023  -0.027 -57.322  -0.020
 -0.089   0.021  -0.018  -0.023 -65.705   0.016  -0.020 -57.309
  0.002   0.002  -0.001  -0.027   0.016 -65.729  -0.030   0.013
  0.068  -0.011  -0.015   7.221  -0.000   0.072   3.860   0.001
 -0.085  -0.005   0.024  -0.000   7.187   0.011   0.001   3.823
 -0.010  -0.009   0.001   0.072   0.011   7.239   0.084   0.011
 -0.042  -0.034   0.021   0.004   0.010   0.079   0.003   0.008
 -0.036   0.006  -0.006  -0.099   0.103   0.010  -0.085   0.088
  0.023   0.005  -0.001  -0.036  -0.090  -0.012  -0.033  -0.077
  0.024  -0.010   0.010   0.010  -0.021  -0.087   0.008  -0.018
 -0.008  -0.004   0.003  -0.087   0.006  -0.004  -0.076   0.005
 -0.055   0.026   0.197   0.004  -0.011  -0.060   0.002  -0.008
  0.011   0.005   0.068   0.077  -0.081  -0.011   0.069  -0.071
  0.016  -0.012  -0.096   0.023   0.083   0.009   0.022   0.072
 -0.015  -0.000  -0.036  -0.011   0.021   0.071  -0.008   0.017
 -0.006   0.004   0.031   0.061  -0.003   0.001   0.056  -0.003
  0.124   0.057  -0.079  -0.007   0.012   0.035  -0.009   0.012
  0.007   0.002  -0.043  -0.050   0.062   0.012  -0.043   0.053
 -0.045  -0.016   0.056  -0.003  -0.064  -0.010  -0.000  -0.058
  0.011   0.003   0.021   0.012  -0.019  -0.046   0.012  -0.017
  0.016   0.007  -0.013  -0.033   0.002   0.006  -0.025   0.001
 -0.002   0.000   0.005   0.004   0.010  -0.017   0.004   0.007
 -0.001  -0.001   0.009  -0.021  -0.091   0.030  -0.018  -0.065
 -0.000  -0.002   0.005   0.052  -0.065  -0.044   0.037  -0.046
  0.005  -0.001  -0.016  -0.050  -0.044   0.046  -0.041  -0.039
 -0.002   0.001  -0.001  -0.044   0.053   0.024  -0.036   0.038
  0.003  -0.001  -0.006  -0.006  -0.022  -0.016  -0.008  -0.016
 -0.003  -0.000   0.010   0.017   0.002  -0.004   0.007   0.001
  0.004   0.001  -0.000  -0.024  -0.030  -0.012  -0.020  -0.028
 -0.002   0.008  -0.004   0.062   0.248  -0.101   0.060   0.233
 -0.002   0.009  -0.016  -0.154   0.212   0.166  -0.141   0.189
 -0.010  -0.005  -0.000   0.169   0.160  -0.147   0.155   0.146
  0.006  -0.004   0.013   0.166  -0.177  -0.055   0.147  -0.158
 -0.005  -0.000  -0.004   0.027   0.067   0.054   0.026   0.061
  0.007   0.006  -0.002   0.010  -0.003   0.006  -0.001  -0.004
 pseudopotential strength for first ion, spin component:           2
-79.736  16.909 -16.840   0.099  -0.063   0.012   0.088  -0.057
 16.909   3.728  -6.520  -0.011   0.006  -0.002  -0.010   0.005
-16.840  -6.520  15.660   0.015   0.008   0.015   0.003   0.014
  0.099  -0.011   0.015 -76.018   0.159   0.330 -66.234   0.130
 -0.063   0.006   0.008   0.159 -76.448  -0.062   0.130 -66.596
  0.012  -0.002   0.015   0.330  -0.062 -75.900   0.276  -0.049
  0.088  -0.010   0.003 -66.234   0.130   0.276 -57.762   0.106
 -0.057   0.005   0.014   0.130 -66.596  -0.049   0.106 -58.066
  0.010  -0.002   0.010   0.276  -0.049 -66.136   0.231  -0.038
  0.047  -0.013  -0.004   6.828   0.111   0.198   3.529   0.104
 -0.032   0.001   0.014   0.111   6.598  -0.052   0.104   3.322
  0.007  -0.007  -0.008   0.198  -0.052   6.902   0.184  -0.050
  0.351  -0.087   0.068   0.003  -0.006   0.082   0.003  -0.004
  0.167  -0.050   0.066  -0.065   0.065  -0.006  -0.060   0.059
 -0.303   0.067  -0.065  -0.058  -0.068   0.005  -0.050  -0.060
 -0.064   0.024  -0.037  -0.006   0.009  -0.065  -0.004   0.005
  0.063  -0.016   0.017  -0.084  -0.000  -0.002  -0.074   0.001
 -0.371   0.047   0.075   0.003   0.008  -0.062   0.001   0.006
 -0.185   0.034   0.035   0.033  -0.035   0.008   0.033  -0.034
  0.298  -0.040  -0.018   0.048   0.053  -0.010   0.042   0.048
  0.080  -0.018  -0.031   0.008  -0.014   0.043   0.006  -0.011
 -0.066   0.010   0.012   0.057   0.005  -0.001   0.052   0.003
  0.359   0.037   0.053   0.001  -0.011   0.033  -0.002  -0.009
  0.183   0.009   0.025   0.006   0.004  -0.011   0.009  -0.000
 -0.270  -0.010  -0.056  -0.032  -0.021   0.010  -0.026  -0.019
 -0.084  -0.005  -0.010  -0.011   0.026  -0.010  -0.009   0.023
  0.065   0.005   0.008  -0.025  -0.008   0.008  -0.018  -0.008
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.002  -0.003
  0.002  -0.001  -0.011   0.012   0.026  -0.013   0.009   0.025
  0.004  -0.000  -0.017  -0.026   0.018   0.014  -0.024   0.018
  0.006   0.000  -0.017   0.019   0.005  -0.018   0.015   0.002
 -0.004  -0.000   0.014   0.014  -0.013  -0.016   0.011  -0.013
  0.004  -0.000  -0.013   0.005   0.007   0.008   0.002   0.007
 -0.003  -0.001   0.008  -0.002  -0.002  -0.002  -0.006  -0.001
  0.002   0.003   0.003  -0.015   0.019  -0.110  -0.012   0.016
  0.001  -0.002   0.011  -0.027  -0.219   0.014  -0.025  -0.179
  0.003  -0.006   0.007   0.182  -0.171  -0.056   0.152  -0.141
 -0.007  -0.007  -0.002  -0.058   0.035   0.070  -0.053   0.025
  0.001   0.006  -0.006  -0.056   0.119   0.142  -0.050   0.098
 -0.004  -0.004   0.003   0.033  -0.051  -0.006   0.023  -0.043
  0.004   0.005   0.008   0.105   0.009  -0.017   0.080   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.005   0.001  -0.002  -0.000  -0.002   0.002   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001
 -0.004   0.832   0.002  -0.193   0.275   0.027   0.207  -0.294  -0.027  -0.005   0.008   0.001   0.237   0.030  -0.054  -0.001
  0.005   0.002   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.001
  0.001  -0.193  -0.001   3.202  -0.495  -0.602  -1.289   0.533   0.641   0.035  -0.013  -0.015   0.065  -0.005  -0.062  -0.073
 -0.002   0.275  -0.000  -0.495   3.739   0.347   0.533  -1.863  -0.375  -0.013   0.050   0.009   0.012  -0.015   0.072   0.040
 -0.000   0.027  -0.000  -0.602   0.347   2.914   0.640  -0.376  -0.980  -0.015   0.009   0.027   0.030  -0.039  -0.019  -0.009
 -0.002   0.207   0.001  -1.289   0.533   0.640   1.383  -0.573  -0.680  -0.035   0.014   0.017  -0.071   0.007   0.067   0.079
  0.002  -0.294  -0.000   0.533  -1.863  -0.376  -0.573   1.998   0.406   0.014  -0.051  -0.010  -0.013   0.014  -0.077  -0.042
  0.000  -0.027   0.000   0.641  -0.375  -0.980  -0.680   0.406   1.053   0.017  -0.010  -0.027  -0.033   0.042   0.022   0.011
 -0.000  -0.005  -0.000   0.035  -0.013  -0.015  -0.035   0.014   0.017   0.001  -0.000  -0.000   0.002  -0.002  -0.002  -0.002
 -0.000   0.008  -0.000  -0.013   0.050   0.009   0.014  -0.051  -0.010  -0.000   0.001   0.000   0.001   0.001   0.001   0.000
 -0.000   0.001  -0.000  -0.015   0.009   0.027   0.017  -0.010  -0.027  -0.000   0.000   0.001   0.001  -0.001  -0.001  -0.002
  0.002   0.237  -0.001   0.065   0.012   0.030  -0.071  -0.013  -0.033   0.002   0.001   0.001   1.998   0.016  -0.002  -0.014
  0.001   0.030  -0.001  -0.005  -0.015  -0.039   0.007   0.014   0.042  -0.002   0.001  -0.001   0.016   1.747   0.150   0.222
 -0.001  -0.054   0.001  -0.062   0.072  -0.019   0.067  -0.077   0.022  -0.002   0.001  -0.001  -0.002   0.150   1.948  -0.122
 -0.001  -0.001   0.001  -0.073   0.040  -0.009   0.079  -0.042   0.011  -0.002   0.000  -0.002  -0.014   0.222  -0.122   1.857
  0.000   0.030  -0.000  -0.061   0.021  -0.029   0.068  -0.023   0.032  -0.003   0.001  -0.001  -0.002  -0.022   0.014   0.021
  0.002  -0.070  -0.000  -0.011  -0.032  -0.001   0.012   0.035   0.002  -0.000  -0.001  -0.000  -0.038   0.006  -0.008  -0.003
  0.001  -0.061  -0.000   0.067  -0.076  -0.028  -0.073   0.084   0.031   0.002  -0.002  -0.001   0.007  -0.022  -0.014  -0.015
 -0.001   0.039   0.000  -0.025  -0.007   0.029   0.028   0.007  -0.031  -0.001  -0.000   0.001  -0.008  -0.013  -0.040   0.012
 -0.000   0.041   0.000  -0.023   0.022   0.019   0.025  -0.024  -0.021  -0.001   0.001   0.001  -0.004  -0.015   0.013  -0.036
  0.000  -0.016  -0.000   0.033  -0.026  -0.007  -0.036   0.029   0.008   0.001  -0.001  -0.000   0.002   0.001  -0.004  -0.005
 -0.000  -0.009  -0.000  -0.002  -0.004   0.000   0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.001
 -0.000  -0.007  -0.000   0.008  -0.010  -0.004  -0.009   0.011   0.004   0.000  -0.000  -0.000   0.001   0.004  -0.002  -0.003
  0.000   0.005   0.000  -0.003  -0.002   0.004   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.000  -0.002   0.001   0.002
  0.000   0.005   0.000  -0.003   0.002   0.002   0.003  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.003   0.002   0.002
 -0.000  -0.002  -0.000   0.004  -0.003  -0.001  -0.004   0.004   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.001  -0.005  -0.000  -0.005  -0.002   0.038   0.008   0.002  -0.027  -0.000  -0.000   0.001   0.004  -0.001  -0.001  -0.001
 -0.000   0.022   0.000  -0.027   0.093   0.022   0.029  -0.084  -0.021  -0.001   0.002   0.001   0.003  -0.002   0.006   0.002
 -0.000   0.028   0.000  -0.051   0.069   0.024   0.045  -0.064  -0.026  -0.001   0.002   0.001  -0.003  -0.004   0.002   0.008
 -0.001   0.009   0.000  -0.004  -0.001  -0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.000   0.003   0.007  -0.001
  0.001  -0.014  -0.000   0.020  -0.051  -0.040  -0.022   0.049   0.034   0.001  -0.001  -0.001   0.003   0.006   0.003   0.001
 -0.001   0.015   0.000  -0.030   0.022  -0.004   0.028  -0.021   0.003  -0.001   0.001  -0.000  -0.002  -0.002   0.003   0.008
  0.001   0.006   0.000  -0.048   0.012   0.023   0.039  -0.014  -0.023  -0.001   0.000   0.001   0.003  -0.003   0.001   0.002
  0.000  -0.000  -0.000   0.000  -0.000   0.007   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.002   0.010   0.003   0.002  -0.005  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.006   0.007   0.001   0.003  -0.004  -0.002  -0.000   0.000   0.000  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   0.000
  0.000  -0.001  -0.000   0.001  -0.004  -0.006  -0.002   0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000   0.001   0.000  -0.003   0.002  -0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.008   0.001   0.002   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.001  -0.040   0.001   0.041  -0.031  -0.023  -0.044   0.033   0.024   0.001  -0.001  -0.001   0.024  -0.117   0.056   0.095
 -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   0.001  -0.000  -0.000
  0.000   0.041  -0.000  -0.038   0.034   0.020   0.036  -0.031  -0.021  -0.002   0.002   0.001  -0.007   0.096  -0.057  -0.075
  0.001  -0.031   0.000   0.034  -0.038  -0.020  -0.031   0.029   0.019   0.002  -0.003  -0.001   0.004  -0.098   0.051   0.078
 -0.000  -0.023   0.000   0.020  -0.020  -0.018  -0.021   0.019   0.015   0.001  -0.001  -0.001   0.013  -0.057   0.032   0.046
 -0.000  -0.044   0.000   0.036  -0.031  -0.021  -0.032   0.028   0.021   0.001  -0.001  -0.001   0.008  -0.104   0.061   0.081
 -0.001   0.033  -0.000  -0.031   0.029   0.019   0.028  -0.018  -0.016  -0.001   0.001   0.001  -0.004   0.106  -0.055  -0.084
  0.000   0.024  -0.000  -0.021   0.019   0.015   0.021  -0.016  -0.011  -0.001   0.001   0.001  -0.014   0.062  -0.034  -0.050
 -0.000   0.001  -0.000  -0.002   0.002   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.002  -0.003
  0.000  -0.001   0.000   0.002  -0.003  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.004   0.002   0.003
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.002
  0.000   0.024   0.000  -0.007   0.004   0.013   0.008  -0.004  -0.014  -0.000  -0.000   0.000  -0.008   0.033  -0.016  -0.027
 -0.000  -0.117   0.001   0.096  -0.098  -0.057  -0.104   0.106   0.062   0.003  -0.004  -0.002   0.033  -0.278   0.147   0.221
  0.000   0.056  -0.000  -0.057   0.051   0.032   0.061  -0.055  -0.034  -0.002   0.002   0.001  -0.016   0.147  -0.078  -0.117
  0.000   0.095  -0.000  -0.075   0.078   0.046   0.081  -0.084  -0.050  -0.003   0.003   0.002  -0.027   0.221  -0.117  -0.176
 -0.000  -0.007   0.000   0.004  -0.008  -0.006  -0.005   0.009   0.006   0.000  -0.000  -0.000   0.002  -0.020   0.011   0.016
 -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.006  -0.003  -0.001   0.003
 -0.001   0.015  -0.000  -0.012   0.012   0.007   0.012  -0.012  -0.007  -0.000   0.000   0.000  -0.004   0.044  -0.022  -0.031
  0.001  -0.008   0.000   0.006  -0.006  -0.004  -0.006   0.006   0.004   0.000  -0.000  -0.000  -0.000  -0.022   0.015   0.018
  0.000  -0.012   0.000   0.009  -0.009  -0.006  -0.009   0.010   0.006   0.000  -0.000  -0.000   0.003  -0.031   0.018   0.029
 -0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.004  -0.002  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -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  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.001  -0.001   0.000   0.003  -0.002  -0.004  -0.001  -0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.002   0.001   0.002
  0.001  -0.000   0.000   0.003  -0.004   0.000   0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.005   0.003   0.002
  0.000   0.001   0.000   0.002   0.005  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.002   0.002  -0.003  -0.001
 -0.001  -0.001  -0.000   0.001   0.002   0.003  -0.002   0.002   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.001
  0.000  -0.001   0.000   0.004  -0.001   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.005   0.002   0.001
 -0.000  -0.001   0.000   0.003  -0.001  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.004   0.001   0.003
 -0.000  -0.000   0.000  -0.000   0.000  -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  -0.004  -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   0.000   0.003  -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   0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.003   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0042: real time      0.0042
    FORNL :  cpu time      0.2446: real time      0.2452
    STRESS:  cpu time      2.7371: real time      2.7436
    FORCOR:  cpu time      0.4582: real time      0.4593
    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  1013.74280  1013.74280  1013.74280
  Ewald    -375.74603  -965.21201 -3993.92382 -1174.95828    38.32237 -1604.61743
  Hartree 22713.50492 22107.93716 19537.38009 -1084.52806   109.56966 -1711.87925
  E(xc)   -4576.18133 -4576.55071 -4575.10278    -0.37061     0.49945    -0.44777
  Local  -37750.30667-36545.30051-30952.13142  2247.57835  -158.26258  3326.58469
  n-local   458.59859   448.85792   435.55594     9.84088    -5.49961     3.95641
  augment  3756.31365  3753.20870  3751.73315     4.25375     3.30875    -2.71334
  Kinetic 14759.24174 14762.52090 14781.70104    -1.91657    12.09914   -10.93555
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.83233    -0.79575    -1.04501    -0.10055     0.03719    -0.05224
  in kB      -0.59058    -0.56463    -0.74149    -0.07134     0.02639    -0.03707
  external pressure =       -0.63 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2258.01
      direct lattice vectors                 reciprocal lattice vectors
    13.677157284  0.294143341  0.171365288     0.072244656  0.040811247 -0.000617834
    -6.584772366 11.654141824 -0.153035925    -0.001831036  0.084779956  0.000618064
     0.175230156 -0.098269623 13.998796323    -0.000904395  0.000427233  0.071449033

  length of vectors
    13.681393122 13.386622754 14.000237892     0.082977285  0.084801979  0.071456034


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.872E+03 0.473E+03 0.689E+02   -.876E+03 -.465E+03 -.808E+02   0.342E+01 -.720E+01 0.118E+02
   -.187E+02 0.275E+03 0.223E+03   0.127E+02 -.274E+03 -.221E+03   0.608E+01 -.165E+01 -.165E+01
   -.285E+02 -.243E+03 -.142E+03   0.284E+02 0.254E+03 0.144E+03   0.839E-01 -.115E+02 -.224E+01
   -.186E+03 -.284E+03 0.158E+03   0.186E+03 0.286E+03 -.159E+03   -.624E+00 -.170E+01 0.687E+00
   -.340E+03 0.847E+02 -.108E+04   0.347E+03 -.766E+02 0.111E+04   -.667E+01 -.801E+01 -.339E+02
   -.548E+02 -.293E+03 -.234E+03   0.528E+02 0.292E+03 0.237E+03   0.196E+01 0.285E+00 -.227E+01
   -.266E+03 -.190E+03 0.241E+03   0.268E+03 0.191E+03 -.242E+03   -.163E+01 -.155E+00 0.115E+01
   0.840E+01 0.372E+03 0.337E+03   -.165E+02 -.364E+03 -.326E+03   0.810E+01 -.819E+01 -.110E+02
   0.302E+02 0.341E+03 0.209E+03   -.292E+02 -.339E+03 -.208E+03   -.994E+00 -.180E+01 -.107E+01
   -.179E+03 -.169E+03 0.996E+02   0.179E+03 0.162E+03 -.104E+03   -.324E+00 0.633E+01 0.408E+01
   0.569E+02 0.298E+03 0.153E+03   -.447E+02 -.298E+03 -.153E+03   -.122E+02 0.202E+00 0.610E+00
   -.221E+03 -.629E+02 -.268E+03   0.227E+03 0.547E+02 0.267E+03   -.627E+01 0.814E+01 0.934E+00
   0.195E+02 -.262E+03 -.113E+03   -.236E+02 0.262E+03 0.113E+03   0.410E+01 0.626E+00 -.333E-01
   0.252E+03 -.348E+02 0.277E+03   -.252E+03 0.369E+02 -.270E+03   0.962E+00 -.215E+01 -.740E+01
   -.257E+03 -.144E+03 0.165E+03   0.257E+03 0.143E+03 -.174E+03   0.376E+00 0.586E+00 0.896E+01
   -.745E+02 0.313E+03 0.355E+03   0.777E+02 -.317E+03 -.360E+03   -.320E+01 0.428E+01 0.460E+01
   -.177E+03 0.175E+02 -.311E+03   0.178E+03 -.213E+02 0.312E+03   -.473E+00 0.381E+01 -.924E+00
   -.310E+03 0.165E+03 -.261E+03   0.311E+03 -.169E+03 0.252E+03   -.124E+01 0.426E+01 0.923E+01
   0.237E+03 -.383E+02 0.288E+03   -.237E+03 0.415E+02 -.276E+03   0.422E+00 -.311E+01 -.124E+02
   0.303E+03 -.167E+03 0.134E+03   -.294E+03 0.164E+03 -.143E+03   -.857E+01 0.359E+01 0.873E+01
   -.281E+02 -.300E+03 -.230E+03   0.178E+02 0.302E+03 0.232E+03   0.103E+02 -.167E+01 -.154E+01
   0.199E+03 0.163E+03 -.150E+03   -.200E+03 -.156E+03 0.155E+03   0.120E+01 -.673E+01 -.451E+01
   0.147E+02 -.341E+03 -.317E+03   -.153E+02 0.338E+03 0.305E+03   0.664E+00 0.271E+01 0.120E+02
   0.135E+03 0.523E+02 -.910E+02   -.138E+03 -.513E+02 0.963E+02   0.277E+01 -.105E+01 -.557E+01
   -.102E+02 0.170E+03 -.987E+02   0.131E+02 -.174E+03 0.981E+02   -.298E+01 0.432E+01 0.671E+00
   -.566E+02 -.162E+03 -.707E+02   0.609E+02 0.163E+03 0.675E+02   -.455E+01 -.520E+00 0.324E+01
   0.852E+02 -.123E+03 0.114E+03   -.892E+02 0.126E+03 -.111E+03   0.418E+01 -.290E+01 -.373E+01
   0.863E+02 -.141E+03 0.170E+03   -.883E+02 0.141E+03 -.169E+03   0.205E+01 -.518E+00 -.460E+00
   -.780E+02 0.527E+02 -.119E+03   0.783E+02 -.514E+02 0.126E+03   -.302E+00 -.136E+01 -.668E+01
   -.918E+02 0.131E+03 -.114E+03   0.877E+02 -.129E+03 0.109E+03   0.426E+01 -.193E+01 0.553E+01
   -.748E+02 0.106E+03 -.987E+02   0.739E+02 -.106E+03 0.973E+02   0.976E+00 0.105E+00 0.145E+01
   0.785E+02 0.898E+02 0.906E+02   -.768E+02 -.911E+02 -.856E+02   -.176E+01 0.132E+01 -.529E+01
   -.115E+03 -.732E+02 0.926E+02   0.112E+03 0.769E+02 -.903E+02   0.328E+01 -.388E+01 -.244E+01
   -.102E+03 -.152E+02 0.100E+03   0.104E+03 0.130E+02 -.987E+02   -.140E+01 0.232E+01 -.142E+01
   0.137E+03 0.226E+01 -.969E+02   -.132E+03 -.760E+01 0.959E+02   -.592E+01 0.558E+01 0.101E+01
   0.611E+02 -.695E+02 0.937E+02   -.596E+02 0.694E+02 -.100E+03   -.161E+01 0.197E-01 0.658E+01
   0.948E+02 0.102E+03 -.512E+02   -.926E+02 -.973E+02 0.528E+02   -.230E+01 -.447E+01 -.172E+01
   -.134E+03 0.229E+03 -.127E+03   0.173E+03 -.227E+03 0.128E+03   -.393E+02 -.132E+01 -.110E+01
   -.227E+03 0.217E+03 -.100E+03   0.245E+03 -.234E+03 0.966E+02   -.189E+02 0.174E+02 0.389E+01
   0.974E+02 -.129E+03 -.331E+03   -.806E+02 0.139E+03 0.357E+03   -.168E+02 -.982E+01 -.265E+02
   -.554E+02 -.241E+03 0.354E+03   0.711E+02 0.245E+03 -.380E+03   -.157E+02 -.433E+01 0.254E+02
   0.255E+03 -.447E+02 0.344E+03   -.270E+03 0.644E+02 -.370E+03   0.143E+02 -.198E+02 0.265E+02
   -.409E+02 -.529E+02 -.258E+03   0.672E+02 0.678E+02 0.272E+03   -.263E+02 -.150E+02 -.136E+02
   -.780E+02 -.994E+02 0.284E+03   0.988E+02 0.800E+02 -.301E+03   -.208E+02 0.195E+02 0.173E+02
   0.774E+02 -.164E+03 -.172E+03   -.490E+02 0.184E+03 0.173E+03   -.285E+02 -.200E+02 -.116E+01
   0.256E+03 -.220E+03 0.146E+03   -.276E+03 0.238E+03 -.146E+03   0.203E+02 -.182E+02 -.212E+00
   0.167E+03 -.172E+03 0.102E+03   -.181E+03 0.194E+03 -.974E+02   0.140E+02 -.215E+02 -.413E+01
   -.248E+03 -.974E+02 -.471E+02   0.249E+03 0.693E+02 0.347E+02   -.110E+01 0.283E+02 0.124E+02
   -.102E+03 -.116E+03 0.366E+03   0.123E+03 0.104E+03 -.379E+03   -.209E+02 0.111E+02 0.129E+02
   0.680E+02 0.835E+02 -.325E+03   -.865E+02 -.652E+02 0.346E+03   0.185E+02 -.184E+02 -.213E+02
   -.639E+02 0.113E+03 0.270E+03   0.404E+02 -.129E+03 -.287E+03   0.235E+02 0.156E+02 0.168E+02
   0.890E+02 0.128E+03 -.395E+03   -.109E+03 -.116E+03 0.424E+03   0.203E+02 -.121E+02 -.292E+02
   -.633E+02 0.109E+03 0.199E+03   0.423E+02 -.116E+03 -.208E+03   0.211E+02 0.696E+01 0.832E+01
   0.111E+03 0.124E+03 -.304E+03   -.129E+03 -.108E+03 0.327E+03   0.184E+02 -.157E+02 -.226E+02
   0.101E+03 0.147E+03 0.442E+03   -.106E+03 -.157E+03 -.466E+03   0.490E+01 0.941E+01 0.242E+02
   -.128E+03 -.553E+02 -.203E+03   0.124E+03 0.523E+02 0.223E+03   0.362E+01 0.306E+01 -.207E+02
   -.731E+02 -.126E+03 -.172E+03   0.685E+02 0.126E+03 0.184E+03   0.458E+01 -.210E+00 -.122E+02
   0.369E+03 0.966E+02 0.171E+03   -.393E+03 -.125E+03 -.178E+03   0.245E+02 0.289E+02 0.706E+01
   -.463E+02 0.484E+03 0.136E+02   0.621E+02 -.512E+03 -.542E+01   -.159E+02 0.282E+02 -.825E+01
   -.340E+03 -.231E+03 -.517E+01   0.348E+03 0.246E+03 0.180E+02   -.814E+01 -.149E+02 -.129E+02
   0.254E+03 0.150E+03 0.146E+03   -.273E+03 -.180E+03 -.150E+03   0.190E+02 0.298E+02 0.461E+01
   -.177E+03 0.300E+03 0.473E+02   0.211E+03 -.314E+03 -.450E+02   -.349E+02 0.140E+02 -.234E+01
   0.334E+03 -.174E+03 -.136E+03   -.355E+03 0.164E+03 0.165E+03   0.208E+02 0.101E+02 -.287E+02
   -.922E+02 0.421E+03 -.263E+02   0.116E+03 -.438E+03 0.427E+02   -.234E+02 0.176E+02 -.165E+02
   0.695E+02 -.405E+03 0.764E+02   -.922E+02 0.419E+03 -.100E+03   0.228E+02 -.138E+02 0.237E+02
   -.361E+03 0.130E+03 0.387E+02   0.388E+03 -.121E+03 -.587E+02   -.266E+02 -.924E+01 0.201E+02
   0.109E+03 -.424E+03 0.112E+03   -.133E+03 0.441E+03 -.135E+03   0.239E+02 -.172E+02 0.231E+02
   0.908E+02 -.367E+03 0.328E+02   -.118E+03 0.386E+03 -.476E+02   0.278E+02 -.189E+02 0.149E+02
   -.313E+03 -.306E+03 -.251E+03   0.326E+03 0.323E+03 0.268E+03   -.128E+02 -.170E+02 -.168E+02
   -.352E+03 0.340E+02 -.599E+02   0.376E+03 -.137E+02 0.510E+02   -.244E+02 -.203E+02 0.901E+01
   0.294E+03 0.147E+03 -.104E+03   -.277E+03 -.173E+03 0.907E+02   -.163E+02 0.260E+02 0.138E+02
   0.111E+03 0.182E+03 0.166E+03   -.112E+03 -.186E+03 -.178E+03   0.964E+00 0.370E+01 0.117E+02
   0.920E+02 0.194E+03 0.199E+03   -.116E+03 -.184E+03 -.200E+03   0.239E+02 -.932E+01 0.103E+01
   -.879E+02 -.262E+03 -.238E+03   0.978E+02 0.272E+03 0.247E+03   -.993E+01 -.994E+01 -.944E+01
   -.762E+02 -.340E+03 -.378E+03   0.779E+02 0.356E+03 0.396E+03   -.173E+01 -.161E+02 -.179E+02
   0.236E+03 0.174E+03 -.302E+03   -.266E+03 -.158E+03 0.323E+03   0.302E+02 -.159E+02 -.204E+02
   -.866E+02 0.218E+03 0.352E+03   0.771E+02 -.234E+03 -.382E+03   0.953E+01 0.156E+02 0.309E+02
   -.150E+03 -.289E+03 0.369E+03   0.167E+03 0.291E+03 -.399E+03   -.163E+02 -.166E+01 0.298E+02
   0.172E+02 0.356E+03 -.416E+03   -.376E+02 -.356E+03 0.434E+03   0.204E+02 0.145E+00 -.173E+02
   0.705E+02 0.400E+03 0.255E+03   -.724E+02 -.419E+03 -.265E+03   0.192E+01 0.193E+02 0.943E+01
   0.177E+03 0.106E+03 -.279E+03   -.193E+03 -.116E+03 0.311E+03   0.156E+02 0.100E+02 -.328E+02
   -.105E+03 -.883E+02 0.367E+03   0.122E+03 0.658E+02 -.394E+03   -.174E+02 0.226E+02 0.268E+02
   -.363E+03 -.102E+03 0.449E+03   0.382E+03 0.103E+03 -.473E+03   -.197E+02 -.501E+00 0.245E+02
   0.542E+01 -.263E+03 -.370E+03   0.169E+02 0.276E+03 0.397E+03   -.224E+02 -.130E+02 -.274E+02
   0.864E+02 0.332E+03 0.394E+03   -.951E+02 -.346E+03 -.411E+03   0.875E+01 0.150E+02 0.170E+02
   0.153E+03 -.405E+02 0.331E+03   -.143E+03 0.623E+02 -.349E+03   -.102E+02 -.218E+02 0.179E+02
   -.133E+03 -.173E+02 -.386E+03   0.125E+03 -.256E+01 0.410E+03   0.793E+01 0.199E+02 -.237E+02
   0.233E+03 -.116E+03 0.323E+03   -.230E+03 0.142E+03 -.340E+03   -.335E+01 -.258E+02 0.173E+02
   0.800E+02 0.565E+02 0.314E+03   -.613E+02 -.373E+02 -.328E+03   -.188E+02 -.192E+02 0.146E+02
   -.983E+02 -.160E+02 -.337E+03   0.850E+02 -.316E+01 0.357E+03   0.134E+02 0.193E+02 -.196E+02
   -.239E+03 0.109E+03 -.297E+03   0.238E+03 -.135E+03 0.312E+03   0.123E+01 0.259E+02 -.146E+02
   0.345E+03 -.345E+03 0.136E+03   -.365E+03 0.362E+03 -.144E+03   0.203E+02 -.170E+02 0.887E+01
   0.201E+03 -.405E+03 0.614E+02   -.210E+03 0.427E+03 -.642E+02   0.921E+01 -.218E+02 0.284E+01
   0.744E+02 0.157E+03 -.183E+03   -.662E+02 -.155E+03 0.179E+03   -.830E+01 -.174E+01 0.404E+01
   -.192E+03 -.338E+02 -.223E+03   0.195E+03 0.318E+02 0.219E+03   -.259E+01 0.200E+01 0.476E+01
   -.267E+02 0.306E+03 0.442E+02   0.179E+02 -.298E+03 -.692E+02   0.880E+01 -.782E+01 0.251E+02
   0.293E+03 0.216E+03 -.902E+02   -.314E+03 -.231E+03 0.696E+02   0.214E+02 0.147E+02 0.207E+02
   -.329E+03 -.325E+02 -.573E+02   0.347E+03 0.386E+02 0.326E+02   -.176E+02 -.613E+01 0.247E+02
   -.358E+03 -.286E+02 -.262E+02   0.376E+03 0.407E+02 -.277E+01   -.182E+02 -.122E+02 0.291E+02
   0.119E+03 -.264E+03 -.376E+02   -.128E+03 0.274E+03 0.109E+02   0.954E+01 -.100E+02 0.268E+02
   0.338E+03 0.132E+02 0.436E+02   -.356E+03 -.234E+02 -.163E+02   0.184E+02 0.102E+02 -.274E+02
   -.219E+02 0.123E+03 0.490E+01   0.192E+02 -.122E+03 0.227E+02   0.265E+01 -.727E+00 -.277E+02
   0.460E+03 -.310E+03 0.187E+03   -.487E+03 0.324E+03 -.162E+03   0.269E+02 -.143E+02 -.245E+02
   0.297E+03 0.470E+02 0.857E+01   -.325E+03 -.598E+02 -.120E+02   0.277E+02 0.129E+02 0.347E+01
   -.324E+03 0.347E+03 -.107E+03   0.341E+03 -.363E+03 0.115E+03   -.169E+02 0.161E+02 -.847E+01
   -.207E+03 0.499E+03 -.343E+02   0.217E+03 -.525E+03 0.381E+02   -.100E+02 0.253E+02 -.381E+01
   -.212E+03 -.213E+03 0.693E+02   0.225E+03 0.217E+03 -.437E+02   -.131E+02 -.372E+01 -.257E+02
   -.255E+03 -.195E+03 0.103E+03   0.274E+03 0.206E+03 -.815E+02   -.193E+02 -.113E+02 -.218E+02
   0.212E+02 -.372E+02 -.943E+02   -.296E+02 0.253E+02 0.976E+02   0.850E+01 0.119E+02 -.327E+01
 -----------------------------------------------------------------------------------------------
   -.513E+01 0.191E+02 -.263E+02   -.643E-12 -.874E-12 -.767E-12   0.525E+01 -.191E+02 0.264E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.72021      3.26392      5.57551        -0.018797      0.015881     -0.019239
     -1.17927      5.09896      7.64085         0.011553     -0.000166     -0.013198
     12.08099      2.98372      1.46943         0.004676     -0.003729      0.000040
      3.23998      7.71751      7.86363         0.000664     -0.013432      0.001165
      4.64653      4.03837      8.09045         0.000549      0.012779      0.015187
     -1.14465     10.32395     10.73188         0.018153     -0.004609      0.024839
      8.50069      6.75784      3.16739        -0.002132      0.000276      0.004805
      8.37712      1.61424      3.24884         0.009086      0.005019      0.002796
      8.70869      9.10428     12.76459        -0.014189      0.001235      0.006291
     -3.60164     11.40553     12.54140        -0.006129      0.017112     -0.009558
      5.63250      8.83821     12.58765        -0.031393      0.017692      0.008553
     -5.10956      9.11849      1.63634        -0.015002     -0.005360      0.012736
      1.58892      2.89833      1.34182         0.011757     -0.001816     -0.023702
     12.33693      2.82485     12.48574         0.043331     -0.038788      0.001519
      9.90313      4.27522      3.36215        -0.014386      0.010025      0.021295
      5.29166      1.65574      3.09309        -0.010521      0.022860     -0.019419
      1.66051      5.11771     10.99425         0.007773     -0.017674     -0.034382
      8.71581      1.32242      6.19763        -0.019833      0.026051     -0.003119
     -1.10827     10.40811      7.68549        -0.009869      0.008338     -0.041617
      5.51701      6.80938      3.19028         0.006545     -0.009384      0.020121
      1.88346     10.51917     10.92336         0.017463      0.008281      0.012170
     -2.61700      7.78542     10.62730        -0.017952      0.002307     -0.025491
      8.64151      6.53745      6.34717         0.003647      0.001443     -0.014634
     -1.37371      5.03338     10.79282         0.035576     -0.033794      0.009045
      5.56221      1.47085      6.35655         0.050837     -0.014696      0.006404
      5.66156      6.41859      6.44129        -0.001974      0.014143     -0.015943
     -2.70024      7.68505      7.46788        -0.018190     -0.001728     -0.007835
      3.63560      4.37786      2.85997        -0.010242      0.000482      0.003988
      3.25962      7.73866     11.05793         0.016993      0.019591      0.005673
     10.24050      4.06777      6.47925         0.001524      0.007911     -0.023781
      2.95804      0.24812      1.82533        -0.004298      0.007569      0.002254
      1.76195      5.19906      7.75349         0.003309      0.012361      0.017244
      2.02148     10.38134      7.72921         0.020919     -0.002551      0.041198
      1.88380      2.46337     12.24221        -0.014396      0.008625      0.010611
      5.35284      9.38920      1.65507        -0.015944      0.002149     -0.015000
      4.31706     11.66282     12.27507        -0.017416      0.001876      0.002198
     10.68624      0.38369      1.44818        -0.003313     -0.019675     -0.020253
     11.93669      1.23083      1.45054        -0.008971     -0.005979      0.007406
     -1.15836      8.69754     10.53163        -0.009532     -0.004839     -0.001719
     -0.00733      5.24938     11.44178        -0.015646     -0.006022     -0.010621
     -1.66734      6.52295      7.05484         0.004173      0.011803     -0.004511
      2.11725      6.65067      7.29279         0.018876      0.007160      0.003550
      7.02147      1.76164      6.62364        -0.005009      0.006726     -0.004089
      5.12005     10.42326     11.99588        -0.005582     -0.004499      0.002673
      6.77856      9.85004      1.71447         0.000017     -0.000158     -0.002001
     -5.03864     10.44114     12.59076         0.005893     -0.002192     -0.005172
      8.55404      3.17891      3.44282         0.008444     -0.012650      0.010418
      5.30091      4.91911      6.71691         0.010441      0.009841     -0.001233
      4.64181      3.22500      2.65578        -0.005891      0.005263      0.001223
      2.48061      8.95677     11.47869        -0.001076     -0.019134      0.009707
      0.59635     10.04663      7.34833        -0.010710      0.002691     -0.004754
      9.31221      5.08800      7.14031         0.011012     -0.003257      0.001388
      0.36439      2.35878     12.08656         0.014321     -0.009858     -0.015077
      2.11804      1.48033      2.20386         0.002025     -0.008079     -0.006407
      7.03127      6.54432      2.49911        -0.003833     -0.003832      0.010390
     11.17195      3.36497      2.67863        -0.007570      0.005458     -0.002133
     -2.26167     10.75063     11.76243        -0.016440     -0.011262     -0.002334
     -1.90162      3.64183     11.06855         0.000035      0.019317     -0.026460
     -2.05083      3.85267      7.09816         0.006962      0.013551      0.006319
      4.67687      7.26748      7.31869         0.001591     -0.000189      0.018509
      5.13128      0.06682      6.67162         0.011459     -0.003345      0.012755
      4.68502      7.75836     11.54653        -0.007598      0.001384      0.006314
      4.93639      8.43175      2.74887         0.004713      0.012186     -0.003687
      4.26394      0.34131      2.63820        -0.008638      0.002098     -0.004518
     -3.91883      7.53445      6.57748         0.028786      0.004340      0.009005
      2.38562      3.61895     11.35421        -0.016740     -0.008065      0.001688
      2.47056      4.29249      1.89577         0.010119     -0.003998      0.001371
      2.99464     11.71202     11.55608         0.001913     -0.014125      0.010012
      8.86456      8.32193      3.08733        -0.011773     -0.005143     -0.010424
      2.56638     11.60083      7.03192         0.007526     -0.001533      0.029104
      2.83648      4.21750      7.26887        -0.012204      0.012805      0.006482
     -3.97862      8.29431     11.45450         0.020171     -0.015289     -0.018421
      9.45364      0.98599      2.06240        -0.011947      0.007447      0.019663
     -0.07725      3.01370      1.53133         0.001911      0.002011      0.004248
      0.28943     10.82575     11.27489        -0.031005     -0.009850      0.018749
     -2.33070      6.11166     11.16934        -0.019538      0.026231      0.000439
      0.38914      4.86401      7.11823         0.016743      0.007730      0.000108
      2.89703      9.15500      7.23143         0.012052     -0.000061      0.012892
      4.66181      2.49461      7.18971         0.003904     -0.005108      0.008009
      7.25136      8.48532     12.45035         0.013021     -0.000290     -0.001545
      4.40925     10.68490      2.00145         0.003705      0.003956     -0.000051
      2.56503      1.20476     11.77766         0.002416     -0.008851      0.002023
      9.61628      5.76599      2.57354        -0.010578     -0.002567      0.000677
      7.01249      6.74549      7.02652        -0.005093     -0.002256      0.002254
      6.90762      1.25878      2.74144         0.001928      0.003949      0.002092
     -1.98864      8.98435      7.15833         0.013819      0.021629      0.002666
      2.57157      6.47761     11.52268        -0.004412     -0.021710      0.013309
      4.31744      5.71127      2.61703        -0.016672     -0.012022      0.014615
     11.69663      1.24025     12.15205        -0.019888     -0.010426     -0.007162
     -4.37221     10.64801      2.07401         0.002382     -0.002046     -0.004901
      9.73558      2.65200      6.70519         0.009821      0.002526     -0.002740
     11.75116      3.29894     14.00933         0.004019      0.000399     -0.001548
     -1.38278     10.97487      9.24575         0.015342      0.009640      0.008273
     -1.12052      5.10005      9.23357         0.004995      0.013633     -0.007920
      3.28152      7.69165      9.46748        -0.009254      0.000716     -0.004929
      5.10526      1.86904      4.92623         0.008856      0.003942      0.006518
      4.89055      8.93708      0.27696         0.010804      0.003760      0.008337
      3.28524      0.28548      0.34011        -0.002295     -0.005938     -0.010373
     10.54696      4.41511      5.05570        -0.002430      0.000668      0.008040
      5.41591      6.74144      4.99842         0.004779      0.001517      0.020415
     -3.06106      7.47083      8.90956         0.013448      0.001114      0.004269
      1.67455      5.20390      9.24114         0.000481      0.003764     -0.017089
      3.06370      4.32958      4.29412        -0.007965     -0.020069     -0.021970
      3.87185     11.59188     13.82421         0.014150      0.006664      0.014278
     -4.66085      8.52148      0.09096        -0.002072     -0.003283     -0.004018
      8.79288      0.81427      4.57981        -0.009984     -0.007929      0.004431
      2.25800     10.47665      9.21061        -0.019050     -0.017079     -0.027453
      2.24667      2.79389     13.67559        -0.027518     -0.016408     -0.031577
      8.33339      6.29805      4.72568         0.001479     -0.003182     -0.000744
 -----------------------------------------------------------------------------------
    total drift:                                0.113039     -0.019991      0.101162


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.19924185 eV

  energy  without entropy=    -1001.17934393  energy(sigma->0) =    -1001.18929289
 
 d Force = 0.2295449E-03[-0.229E-03, 0.688E-03]  d Energy =-0.2111605E-03 0.441E-03
 d Force = 0.2116937E+01[ 0.212E+01, 0.212E+01]  d Ewald  = 0.1535724E+01 0.581E+00


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


    POTLOK:  cpu time      2.3393: real time      2.3448


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


 stress matrix after NEB project (eV)
     -0.83233     -0.09984     -0.05224
     -0.10055     -0.79575      0.03694
     -0.05170      0.03719     -1.04501
  FORCES: max atom, RMS     0.058175    0.022564
  FORCE total and by dimension    0.235575    0.050837
  Stress total and by dimension    1.564055    1.045010
 Conjugate gradient step on ions:
 trial-energy change:    0.000211  1 .order   -0.000078   -0.000726    0.000570
  (g-gl).g = 0.186E-02      g.g   = 0.123E-02  gl.gl    = 0.206E-02
 g(Force)  = 0.122E-02   g(Stress)= 0.155E-04 ortho     =-0.113E-03
 gamma     =   0.90218
 trial     =   0.64093
 opt step  =   0.18363  (harmonic =   0.35903) maximal distance =0.00036981
 next E    = -1001.199550   (d E  =  -0.00010)


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


    WAVPRE:  cpu time      0.0196: real time      0.0199
    FEWALD:  cpu time      0.0017: real time      0.0017
    GENKIN:  cpu time      0.0020: real time      0.0020

 real space projection operators:
  total allocation   :      42405.23 KBytes
  max/ min on nodes  :       1609.87        926.62

    ORTHCH:  cpu time      0.1572: real time      0.1576
    POTLOK:  cpu time      2.3278: real time      2.3333
    EDDIAG:  cpu time      0.4658: real time      0.4670
     LOOP+:  cpu time    566.0274: real time    567.5266


--------------------------------------- Ionic step        7  -------------------------------------------




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


    TRIAL :  cpu time      2.7190: real time      2.7254
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.7268: real time      2.7332

 eigenvalue-minimisations  :  3150
 total energy-change (2. order) : 0.5152734E-03  (-0.2813125E-01)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781599 magnetization      -0.5518580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64366.27389262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.03974690
  PAW double counting   =     84613.24160283   -92048.94048882
  entropy T*S    EENTRO =        -0.01769936
  eigenvalues    EBANDS =    -21664.11208726
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19872668 eV

  energy without entropy =    -1001.18102732  energy(sigma->0) =    -1001.18987700


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




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


    TRIAL :  cpu time      2.9894: real time      2.9964
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      2.9911: real time      2.9983

 eigenvalue-minimisations  :  3460
 total energy-change (2. order) :-0.1122366E-02  (-0.1122365E-02)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781599 magnetization      -0.5518580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64366.27389262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.03974690
  PAW double counting   =     84613.24160283   -92048.94048882
  entropy T*S    EENTRO =        -0.01769961
  eigenvalues    EBANDS =    -21664.11320937
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19984904 eV

  energy without entropy =    -1001.18214943  energy(sigma->0) =    -1001.19099924


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




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


    TRIAL :  cpu time      3.4595: real time      3.4676
    CORREC:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      3.4612: real time      3.4697

 eigenvalue-minimisations  :  4080
 total energy-change (2. order) :-0.1294262E-03  (-0.1294274E-03)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781599 magnetization      -0.5518580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64366.27389262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.03974690
  PAW double counting   =     84613.24160283   -92048.94048882
  entropy T*S    EENTRO =        -0.01769962
  eigenvalues    EBANDS =    -21664.11333879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19997847 eV

  energy without entropy =    -1001.18227885  energy(sigma->0) =    -1001.19112866


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




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


    TRIAL :  cpu time      3.1510: real time      3.1584
    CORREC:  cpu time      0.0009: real time      0.0009
    --------------------------------------------
      LOOP:  cpu time      3.1528: real time      3.1603

 eigenvalue-minimisations  :  3670
 total energy-change (2. order) :-0.8882882E-05  (-0.8882035E-05)
 number of electron     771.0000242 magnetization      -1.0000000
 augmentation part      163.9781599 magnetization      -0.5518580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64366.27389262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.03974690
  PAW double counting   =     84613.24160283   -92048.94048882
  entropy T*S    EENTRO =        -0.01769962
  eigenvalues    EBANDS =    -21664.11334767
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19998735 eV

  energy without entropy =    -1001.18228773  energy(sigma->0) =    -1001.19113754


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




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


    TRIAL :  cpu time      3.3225: real time      3.3304
    CORREC:  cpu time      0.0010: real time      0.0010
    CHARGE:  cpu time      0.1610: real time      0.1614
    --------------------------------------------
      LOOP:  cpu time      3.4851: real time      3.4938

 eigenvalue-minimisations  :  4090
 total energy-change (2. order) :-0.2141038E-05  (-0.2142324E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9767871 magnetization      -0.5653848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64366.27389262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4541.03974690
  PAW double counting   =     84613.24160283   -92048.94048882
  entropy T*S    EENTRO =        -0.01769962
  eigenvalues    EBANDS =    -21664.11334981
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19998949 eV

  energy without entropy =    -1001.18228988  energy(sigma->0) =    -1001.19113968


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




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


    POTLOK:  cpu time      0.5412: real time      0.5425
    SETDIJ:  cpu time      1.7933: real time      1.7976
    TRIAL :  cpu time      1.7361: real time      1.7404
    CORREC:  cpu time      3.1814: real time      3.1896
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.4019: real time      7.4207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1503320E-01  (-0.1018167E-01)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9984684 magnetization      -0.5597826

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64348.86598498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.31561577
  PAW double counting   =     84625.65552939   -92061.16680167
  entropy T*S    EENTRO =        -0.01883149
  eigenvalues    EBANDS =    -21680.96970684
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.18495630 eV

  energy without entropy =    -1001.16612480  energy(sigma->0) =    -1001.17554055


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




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


    POTLOK:  cpu time      0.5361: real time      0.5374
    SETDIJ:  cpu time      1.8898: real time      1.8956
    TRIAL :  cpu time      1.7452: real time      1.7501
    CORREC:  cpu time      3.1606: real time      3.1692
    CHARGE:  cpu time      0.1390: real time      0.1394
    --------------------------------------------
      LOOP:  cpu time      7.4714: real time      7.4928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1045958E-01  (-0.3665486E-02)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9938347 magnetization      -0.5526325

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64355.44517540
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.49439931
  PAW double counting   =     84633.14152363   -92070.66193608
  entropy T*S    EENTRO =        -0.01995225
  eigenvalues    EBANDS =    -21672.56948748
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19541587 eV

  energy without entropy =    -1001.17546362  energy(sigma->0) =    -1001.18543975


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4598: real time      0.4611
    SETDIJ:  cpu time      1.8701: real time      1.8748
    TRIAL :  cpu time      1.7080: real time      1.7130
    CORREC:  cpu time      3.2726: real time      3.2815
    CHARGE:  cpu time      0.1596: real time      0.1602
    --------------------------------------------
      LOOP:  cpu time      7.4711: real time      7.4919

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3656394E-02  (-0.1250599E-03)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9914888 magnetization      -0.5525071

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64357.76408262
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.50845663
  PAW double counting   =     84635.93480585   -92072.73197334
  entropy T*S    EENTRO =        -0.01992060
  eigenvalues    EBANDS =    -21670.99041817
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19907227 eV

  energy without entropy =    -1001.17915167  energy(sigma->0) =    -1001.18911197


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4631: real time      0.4643
    SETDIJ:  cpu time      1.8696: real time      1.8745
    TRIAL :  cpu time      1.6958: real time      1.7008
    CORREC:  cpu time     12.8091: real time     12.8427
    CHARGE:  cpu time      0.1464: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time     16.9853: real time     17.0303

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277703E-03  (-0.6690010E-04)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9961942 magnetization      -0.5515328

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64357.38745718
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.50225210
  PAW double counting   =     84634.94540924   -92071.46326975
  entropy T*S    EENTRO =        -0.01976539
  eigenvalues    EBANDS =    -21671.64030549
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19920004 eV

  energy without entropy =    -1001.17943464  energy(sigma->0) =    -1001.18931734


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.8712: real time      1.8759
    TRIAL :  cpu time      1.7000: real time      1.7045
    CORREC:  cpu time      3.1954: real time      3.2037
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.3680: real time      7.3873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6738295E-04  (-0.3732644E-03)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9966527 magnetization      -0.5516995

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.06234246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64332590
  PAW double counting   =     84629.90237044   -92066.37808517
  entropy T*S    EENTRO =        -0.01992800
  eigenvalues    EBANDS =    -21670.14872761
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19913265 eV

  energy without entropy =    -1001.17920465  energy(sigma->0) =    -1001.18916865


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      1.8728: real time      1.8774
    TRIAL :  cpu time      1.7933: real time      1.7981
    CORREC:  cpu time      3.3112: real time      3.3198
    CHARGE:  cpu time      0.1796: real time      0.1800
    --------------------------------------------
      LOOP:  cpu time      7.6151: real time      7.6355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3704608E-03  (-0.1979646E-04)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9963307 magnetization      -0.5519754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.58098293
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64761575
  PAW double counting   =     84630.57163281   -92067.03822988
  entropy T*S    EENTRO =        -0.01991935
  eigenvalues    EBANDS =    -21669.64370251
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19950312 eV

  energy without entropy =    -1001.17958377  energy(sigma->0) =    -1001.18954344


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4581
    SETDIJ:  cpu time      1.8790: real time      1.8837
    TRIAL :  cpu time      1.7061: real time      1.7107
    CORREC:  cpu time      3.1835: real time      3.1918
    CHARGE:  cpu time      0.1404: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.3673: real time      7.3864

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1830676E-04  (-0.4702565E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9966445 magnetization      -0.5520941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.51234209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.64673098
  PAW double counting   =     84630.33823275   -92066.75027406
  entropy T*S    EENTRO =        -0.01991955
  eigenvalues    EBANDS =    -21669.76604129
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19952142 eV

  energy without entropy =    -1001.17960188  energy(sigma->0) =    -1001.18956165


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




--------------------------------------- Iteration      7(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4669: real time      0.4683
    SETDIJ:  cpu time      1.8647: real time      1.8692
    TRIAL :  cpu time      1.7037: real time      1.7083
    CORREC:  cpu time      3.2499: real time      3.2583
    CHARGE:  cpu time      0.1608: real time      0.1613
    --------------------------------------------
      LOOP:  cpu time      7.4473: real time      7.4668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2152563E-05  (-0.3014114E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9967860 magnetization      -0.5521020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.59202929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65167582
  PAW double counting   =     84630.21264001   -92066.63168400
  entropy T*S    EENTRO =        -0.01991895
  eigenvalues    EBANDS =    -21669.68429822
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19952357 eV

  energy without entropy =    -1001.17960463  energy(sigma->0) =    -1001.18956410


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




--------------------------------------- Iteration      7(  14)  ---------------------------------------


    POTLOK:  cpu time      0.5125: real time      0.5137
    SETDIJ:  cpu time      1.8753: real time      1.8800
    TRIAL :  cpu time      1.7016: real time      1.7062
    CORREC:  cpu time      3.1774: real time      3.1856
    CHARGE:  cpu time      0.1390: real time      0.1393
    --------------------------------------------
      LOOP:  cpu time      7.4074: real time      7.4265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9128125E-06  (-0.2578472E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9968115 magnetization      -0.5521106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.64679929
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65527427
  PAW double counting   =     84630.12297311   -92066.54454400
  entropy T*S    EENTRO =        -0.01991750
  eigenvalues    EBANDS =    -21669.63060126
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19952449 eV

  energy without entropy =    -1001.17960699  energy(sigma->0) =    -1001.18956574


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




--------------------------------------- Iteration      7(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4620: real time      0.4631
    SETDIJ:  cpu time      1.8634: real time      1.8681
    TRIAL :  cpu time      1.7733: real time      1.7780
    CORREC:  cpu time      3.2620: real time      3.2705
    CHARGE:  cpu time      0.1494: real time      0.1499
    --------------------------------------------
      LOOP:  cpu time      7.5111: real time      7.5310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9825744E-06  (-0.2427434E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9968339 magnetization      -0.5521030

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.68735865
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.65844700
  PAW double counting   =     84630.01410582   -92066.42871523
  entropy T*S    EENTRO =        -0.01991836
  eigenvalues    EBANDS =    -21669.60017856
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19952547 eV

  energy without entropy =    -1001.17960711  energy(sigma->0) =    -1001.18956629


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




--------------------------------------- Iteration      7(  16)  ---------------------------------------


    POTLOK:  cpu time      0.4586: real time      0.4597
    SETDIJ:  cpu time      1.8624: real time      1.8671
    TRIAL :  cpu time      1.7425: real time      1.7472
    CORREC:  cpu time      3.1945: real time      3.2027
    CHARGE:  cpu time      0.1395: real time      0.1399
    --------------------------------------------
      LOOP:  cpu time      7.3982: real time      7.4197

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1024207E-05  (-0.2329611E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9967966 magnetization      -0.5520960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.73897078
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66183429
  PAW double counting   =     84629.92554878   -92066.33528736
  entropy T*S    EENTRO =        -0.01991863
  eigenvalues    EBANDS =    -21669.55682471
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19952649 eV

  energy without entropy =    -1001.17960787  energy(sigma->0) =    -1001.18956718


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




--------------------------------------- Iteration      7(  17)  ---------------------------------------


    POTLOK:  cpu time      0.4550: real time      0.4561
    SETDIJ:  cpu time      1.8737: real time      1.8784
    TRIAL :  cpu time      1.7043: real time      1.7089
    CORREC:  cpu time      3.2171: real time      3.2254
    CHARGE:  cpu time      0.1394: real time      0.1397
    --------------------------------------------
      LOOP:  cpu time      7.3906: real time      7.4097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094741E-05  (-0.2289267E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9967343 magnetization      -0.5520850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.78473153
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66502170
  PAW double counting   =     84629.83482275   -92066.23671024
  entropy T*S    EENTRO =        -0.01991946
  eigenvalues    EBANDS =    -21669.52210328
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19952759 eV

  energy without entropy =    -1001.17960813  energy(sigma->0) =    -1001.18956786


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




--------------------------------------- Iteration      7(  18)  ---------------------------------------


    POTLOK:  cpu time      0.4539: real time      0.4551
    SETDIJ:  cpu time      1.8687: real time      1.8734
    TRIAL :  cpu time      1.7040: real time      1.7085
    CORREC:  cpu time      3.1686: real time      3.1769
    CHARGE:  cpu time      0.1430: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time      7.3393: real time      7.3588

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1207067E-05  (-0.2294864E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9966206 magnetization      -0.5520745

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.83449826
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.66833462
  PAW double counting   =     84629.75076545   -92066.14496205
  entropy T*S    EENTRO =        -0.01991999
  eigenvalues    EBANDS =    -21669.48334074
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19952880 eV

  energy without entropy =    -1001.17960881  energy(sigma->0) =    -1001.18956880


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




--------------------------------------- Iteration      7(  19)  ---------------------------------------


    POTLOK:  cpu time      0.4667: real time      0.4678
    SETDIJ:  cpu time      1.8758: real time      1.8806
    TRIAL :  cpu time      1.8142: real time      1.8191
    CORREC:  cpu time      3.2661: real time      3.2746
    CHARGE:  cpu time      0.1720: real time      0.1724
    --------------------------------------------
      LOOP:  cpu time      7.5962: real time      7.6158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1403663E-05  (-0.2293900E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9964682 magnetization      -0.5520624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.88318500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67166622
  PAW double counting   =     84629.66465487   -92066.04912870
  entropy T*S    EENTRO =        -0.01992074
  eigenvalues    EBANDS =    -21669.44770924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953020 eV

  energy without entropy =    -1001.17960946  energy(sigma->0) =    -1001.18956983


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




--------------------------------------- Iteration      7(  20)  ---------------------------------------


    POTLOK:  cpu time      0.4643: real time      0.4655
    SETDIJ:  cpu time      1.8636: real time      1.8683
    TRIAL :  cpu time      1.7018: real time      1.7062
    CORREC:  cpu time      3.2430: real time      3.2515
    CHARGE:  cpu time      0.1417: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time      7.4157: real time      7.4350

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1615292E-05  (-0.2029755E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9962886 magnetization      -0.5520519

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.93421795
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67510519
  PAW double counting   =     84629.58113682   -92065.95510837
  entropy T*S    EENTRO =        -0.01992126
  eigenvalues    EBANDS =    -21669.41061841
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953182 eV

  energy without entropy =    -1001.17961056  energy(sigma->0) =    -1001.18957119


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




--------------------------------------- Iteration      7(  21)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4785
    SETDIJ:  cpu time      1.8617: real time      1.8664
    TRIAL :  cpu time      1.7045: real time      1.7091
    CORREC:  cpu time      3.2238: real time      3.2321
    CHARGE:  cpu time      0.1734: real time      0.1738
    --------------------------------------------
      LOOP:  cpu time      7.4417: real time      7.4612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306136E-05  (-0.1749431E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9961056 magnetization      -0.5520422

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64359.97893423
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.67816872
  PAW double counting   =     84629.50646369   -92065.86960208
  entropy T*S    EENTRO =        -0.01992180
  eigenvalues    EBANDS =    -21669.37979961
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953312 eV

  energy without entropy =    -1001.17961133  energy(sigma->0) =    -1001.18957222


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




--------------------------------------- Iteration      7(  22)  ---------------------------------------


    POTLOK:  cpu time      0.5039: real time      0.5053
    SETDIJ:  cpu time      1.9934: real time      1.9984
    TRIAL :  cpu time      1.6993: real time      1.7037
    CORREC:  cpu time      3.1792: real time      3.1876
    CHARGE:  cpu time      0.1397: real time      0.1400
    --------------------------------------------
      LOOP:  cpu time      7.5163: real time      7.5361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8904899E-06  (-0.1604593E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9959100 magnetization      -0.5520333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.01859880
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68086575
  PAW double counting   =     84629.44334774   -92065.79651495
  entropy T*S    EENTRO =        -0.01992222
  eigenvalues    EBANDS =    -21669.35280361
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953401 eV

  energy without entropy =    -1001.17961179  energy(sigma->0) =    -1001.18957290


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




--------------------------------------- Iteration      7(  23)  ---------------------------------------


    POTLOK:  cpu time      0.4557: real time      0.4568
    SETDIJ:  cpu time      1.8700: real time      1.8746
    TRIAL :  cpu time      1.7832: real time      1.7880
    CORREC:  cpu time      3.3047: real time      3.3133
    CHARGE:  cpu time      0.1632: real time      0.1635
    --------------------------------------------
      LOOP:  cpu time      7.5781: real time      7.5979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7191411E-06  (-0.1516844E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9957037 magnetization      -0.5520247

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.05481487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68335188
  PAW double counting   =     84629.38526583   -92065.72839807
  entropy T*S    EENTRO =        -0.01992265
  eigenvalues    EBANDS =    -21669.32910893
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953473 eV

  energy without entropy =    -1001.17961208  energy(sigma->0) =    -1001.18957341


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




--------------------------------------- Iteration      7(  24)  ---------------------------------------


    POTLOK:  cpu time      0.4734: real time      0.4747
    SETDIJ:  cpu time      1.8773: real time      1.8820
    TRIAL :  cpu time      1.7054: real time      1.7098
    CORREC:  cpu time      3.2423: real time      3.2509
    CHARGE:  cpu time      0.1400: real time      0.1403
    --------------------------------------------
      LOOP:  cpu time      7.4396: real time      7.4590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6669288E-06  (-0.1423279E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9954895 magnetization      -0.5520166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.08950999
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68573055
  PAW double counting   =     84629.33082235   -92065.66392869
  entropy T*S    EENTRO =        -0.01992303
  eigenvalues    EBANDS =    -21669.30681861
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953540 eV

  energy without entropy =    -1001.17961237  energy(sigma->0) =    -1001.18957388


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




--------------------------------------- Iteration      7(  25)  ---------------------------------------


    POTLOK:  cpu time      0.4588: real time      0.4599
    SETDIJ:  cpu time      1.8731: real time      1.8778
    TRIAL :  cpu time      1.7062: real time      1.7108
    CORREC:  cpu time      3.2270: real time      3.2354
    CHARGE:  cpu time      0.1621: real time      0.1625
    --------------------------------------------
      LOOP:  cpu time      7.4283: real time      7.4476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6130576E-06  (-0.1311290E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9952752 magnetization      -0.5520092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.12212317
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.68797663
  PAW double counting   =     84629.27961128   -92065.60270550
  entropy T*S    EENTRO =        -0.01992338
  eigenvalues    EBANDS =    -21669.28646387
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953601 eV

  energy without entropy =    -1001.17961263  energy(sigma->0) =    -1001.18957432


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




--------------------------------------- Iteration      7(  26)  ---------------------------------------


    POTLOK:  cpu time      0.4799: real time      0.4812
    SETDIJ:  cpu time      1.8762: real time      1.8810
    TRIAL :  cpu time      1.7060: real time      1.7104
    CORREC:  cpu time      3.2164: real time      3.2249
    CHARGE:  cpu time      0.1442: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time      7.4235: real time      7.4433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5088950E-06  (-0.1193607E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9950661 magnetization      -0.5520024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.15235285
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69006192
  PAW double counting   =     84629.23236885   -92065.54578513
  entropy T*S    EENTRO =        -0.01992370
  eigenvalues    EBANDS =    -21669.26799757
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953652 eV

  energy without entropy =    -1001.17961282  energy(sigma->0) =    -1001.18957467


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




--------------------------------------- Iteration      7(  27)  ---------------------------------------


    POTLOK:  cpu time      0.4600: real time      0.4611
    SETDIJ:  cpu time      1.8766: real time      1.8813
    TRIAL :  cpu time      1.8528: real time      1.8578
    CORREC:  cpu time      3.2973: real time      3.3058
    CHARGE:  cpu time      0.1513: real time      0.1516
    --------------------------------------------
      LOOP:  cpu time      7.6389: real time      7.6590

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3836321E-06  (-0.1080461E-05)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9948655 magnetization      -0.5519962

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.17992529
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69196996
  PAW double counting   =     84629.18913402   -92065.49334151
  entropy T*S    EENTRO =        -0.01992398
  eigenvalues    EBANDS =    -21669.25154203
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953690 eV

  energy without entropy =    -1001.17961292  energy(sigma->0) =    -1001.18957491


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




--------------------------------------- Iteration      7(  28)  ---------------------------------------


    POTLOK:  cpu time      0.4745: real time      0.4758
    SETDIJ:  cpu time      1.8796: real time      1.8843
    TRIAL :  cpu time      1.7099: real time      1.7143
    CORREC:  cpu time      3.2448: real time      3.2534
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.4502: real time      7.4699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2579181E-06  (-0.9773092E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9946747 magnetization      -0.5519905

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.20496391
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69370618
  PAW double counting   =     84629.14983587   -92065.44540146
  entropy T*S    EENTRO =        -0.01992424
  eigenvalues    EBANDS =    -21669.23688150
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953716 eV

  energy without entropy =    -1001.17961292  energy(sigma->0) =    -1001.18957504


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




--------------------------------------- Iteration      7(  29)  ---------------------------------------


    POTLOK:  cpu time      0.4560: real time      0.4571
    SETDIJ:  cpu time      1.8772: real time      1.8819
    TRIAL :  cpu time      1.7015: real time      1.7061
    CORREC:  cpu time      3.2208: real time      3.2291
    CHARGE:  cpu time      0.1717: real time      0.1721
    --------------------------------------------
      LOOP:  cpu time      7.4281: real time      7.4474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1432054E-06  (-0.8861259E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9944942 magnetization      -0.5519851

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.22766365
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69528345
  PAW double counting   =     84629.11414054   -92065.40163426
  entropy T*S    EENTRO =        -0.01992448
  eigenvalues    EBANDS =    -21669.22383078
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953730 eV

  energy without entropy =    -1001.17961282  energy(sigma->0) =    -1001.18957506


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




--------------------------------------- Iteration      7(  30)  ---------------------------------------


    POTLOK:  cpu time      0.4967: real time      0.4980
    SETDIJ:  cpu time      1.9568: real time      1.9617
    TRIAL :  cpu time      1.7002: real time      1.7047
    CORREC:  cpu time      3.1868: real time      3.1954
    CHARGE:  cpu time      0.1400: real time      0.1404
    --------------------------------------------
      LOOP:  cpu time      7.4814: real time      7.5014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4548929E-07  (-0.8069861E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9943236 magnetization      -0.5519800

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.24829889
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69671958
  PAW double counting   =     84629.08163851   -92065.36160711
  entropy T*S    EENTRO =        -0.01992470
  eigenvalues    EBANDS =    -21669.21215660
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953735 eV

  energy without entropy =    -1001.17961265  energy(sigma->0) =    -1001.18957500


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




--------------------------------------- Iteration      7(  31)  ---------------------------------------


    POTLOK:  cpu time      0.4540: real time      0.4551
    SETDIJ:  cpu time      1.8691: real time      1.8738
    TRIAL :  cpu time      1.8558: real time      1.8607
    CORREC:  cpu time      3.3267: real time      3.3353
    CHARGE:  cpu time      0.1669: real time      0.1673
    --------------------------------------------
      LOOP:  cpu time      7.6734: real time      7.6935

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3521563E-07  (-0.7403028E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9941621 magnetization      -0.5519752

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.26713513
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69803232
  PAW double counting   =     84629.05194617   -92065.32489136
  entropy T*S    EENTRO =        -0.01992490
  eigenvalues    EBANDS =    -21669.20165626
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953731 eV

  energy without entropy =    -1001.17961241  energy(sigma->0) =    -1001.18957486


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




--------------------------------------- Iteration      7(  32)  ---------------------------------------


    POTLOK:  cpu time      0.5092: real time      0.5105
    SETDIJ:  cpu time      1.8781: real time      1.8829
    TRIAL :  cpu time      1.7035: real time      1.7082
    CORREC:  cpu time      3.2195: real time      3.2279
    CHARGE:  cpu time      0.1490: real time      0.1494
    --------------------------------------------
      LOOP:  cpu time      7.4604: real time      7.4801

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9607174E-07  (-0.6841864E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9940084 magnetization      -0.5519706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.28445670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.69924099
  PAW double counting   =     84629.02460784   -92065.29096989
  entropy T*S    EENTRO =        -0.01992509
  eigenvalues    EBANDS =    -21669.19212620
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953722 eV

  energy without entropy =    -1001.17961213  energy(sigma->0) =    -1001.18957467


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




--------------------------------------- Iteration      7(  33)  ---------------------------------------


    POTLOK:  cpu time      0.4537: real time      0.4548
    SETDIJ:  cpu time      1.8860: real time      1.8908
    TRIAL :  cpu time      1.7024: real time      1.7069
    CORREC:  cpu time      3.2067: real time      3.2146
    CHARGE:  cpu time      0.1620: real time      0.1624
    --------------------------------------------
      LOOP:  cpu time      7.4120: real time      7.4310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1380249E-06  (-0.6354793E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9938619 magnetization      -0.5519663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.30050107
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70036190
  PAW double counting   =     84628.99920690   -92065.25936618
  entropy T*S    EENTRO =        -0.01992526
  eigenvalues    EBANDS =    -21669.18340519
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953708 eV

  energy without entropy =    -1001.17961182  energy(sigma->0) =    -1001.18957445


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




--------------------------------------- Iteration      7(  34)  ---------------------------------------


    POTLOK:  cpu time      0.4706: real time      0.4717
    SETDIJ:  cpu time      1.8579: real time      1.8622
    TRIAL :  cpu time      1.7041: real time      1.7083
    CORREC:  cpu time      3.2014: real time      3.2092
    CHARGE:  cpu time      0.1456: real time      0.1460
    --------------------------------------------
      LOOP:  cpu time      7.3803: real time      7.3987

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1688750E-06  (-0.5920981E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9937221 magnetization      -0.5519624

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.31543442
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70140647
  PAW double counting   =     84628.97545542   -92065.22975068
  entropy T*S    EENTRO =        -0.01992543
  eigenvalues    EBANDS =    -21669.17538008
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953691 eV

  energy without entropy =    -1001.17961148  energy(sigma->0) =    -1001.18957420


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




--------------------------------------- Iteration      7(  35)  ---------------------------------------


    POTLOK:  cpu time      0.4661: real time      0.4672
    SETDIJ:  cpu time      1.8817: real time      1.8861
    TRIAL :  cpu time      1.7900: real time      1.7945
    CORREC:  cpu time      3.2914: real time      3.2995
    CHARGE:  cpu time      0.1643: real time      0.1647
    --------------------------------------------
      LOOP:  cpu time      7.5942: real time      7.6132

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1921289E-06  (-0.5539676E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9935884 magnetization      -0.5519588

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.32937670
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70238281
  PAW double counting   =     84628.95317388   -92065.20191665
  entropy T*S    EENTRO =        -0.01992558
  eigenvalues    EBANDS =    -21669.16796628
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953672 eV

  energy without entropy =    -1001.17961114  energy(sigma->0) =    -1001.18957393


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




--------------------------------------- Iteration      7(  36)  ---------------------------------------


    POTLOK:  cpu time      0.4829: real time      0.4841
    SETDIJ:  cpu time      1.8684: real time      1.8729
    TRIAL :  cpu time      1.7088: real time      1.7131
    CORREC:  cpu time      3.2256: real time      3.2335
    CHARGE:  cpu time      0.1423: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time      7.4293: real time      7.4475

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2092565E-06  (-0.5212692E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9934600 magnetization      -0.5519554

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.34244637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70329907
  PAW double counting   =     84628.93215819   -92065.17562852
  entropy T*S    EENTRO =        -0.01992573
  eigenvalues    EBANDS =    -21669.16108493
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953651 eV

  energy without entropy =    -1001.17961078  energy(sigma->0) =    -1001.18957365


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




--------------------------------------- Iteration      7(  37)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8698: real time      1.8742
    TRIAL :  cpu time      1.7099: real time      1.7142
    CORREC:  cpu time      3.2092: real time      3.2170
    CHARGE:  cpu time      0.1562: real time      0.1566
    --------------------------------------------
      LOOP:  cpu time      7.4014: real time      7.4198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2203160E-06  (-0.4928384E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9933364 magnetization      -0.5519523

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.35476741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70416378
  PAW double counting   =     84628.91220664   -92065.15064643
  entropy T*S    EENTRO =        -0.01992587
  eigenvalues    EBANDS =    -21669.15465879
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953629 eV

  energy without entropy =    -1001.17961042  energy(sigma->0) =    -1001.18957336


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




--------------------------------------- Iteration      7(  38)  ---------------------------------------


    POTLOK:  cpu time      0.5137: real time      0.5150
    SETDIJ:  cpu time      1.9636: real time      1.9682
    TRIAL :  cpu time      1.7002: real time      1.7045
    CORREC:  cpu time      3.1950: real time      3.2029
    CHARGE:  cpu time      0.1405: real time      0.1408
    --------------------------------------------
      LOOP:  cpu time      7.5138: real time      7.5330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2255256E-06  (-0.4676397E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9932170 magnetization      -0.5519493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.36643921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70498358
  PAW double counting   =     84628.89321361   -92065.12683597
  entropy T*S    EENTRO =        -0.01992600
  eigenvalues    EBANDS =    -21669.14862385
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953606 eV

  energy without entropy =    -1001.17961006  energy(sigma->0) =    -1001.18957306


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




--------------------------------------- Iteration      7(  39)  ---------------------------------------


    POTLOK:  cpu time      0.4533: real time      0.4543
    SETDIJ:  cpu time      1.8797: real time      1.8842
    TRIAL :  cpu time      1.7745: real time      1.7790
    CORREC:  cpu time      3.2925: real time      3.3005
    CHARGE:  cpu time      0.1646: real time      0.1650
    --------------------------------------------
      LOOP:  cpu time      7.5655: real time      7.5842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2238667E-06  (-0.4431707E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9931021 magnetization      -0.5519465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.37753617
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70576358
  PAW double counting   =     84628.87505652   -92065.10405289
  entropy T*S    EENTRO =        -0.01992613
  eigenvalues    EBANDS =    -21669.14293252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953584 eV

  energy without entropy =    -1001.17960971  energy(sigma->0) =    -1001.18957278


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




--------------------------------------- Iteration      7(  40)  ---------------------------------------


    POTLOK:  cpu time      0.5140: real time      0.5152
    SETDIJ:  cpu time      1.8741: real time      1.8785
    TRIAL :  cpu time      1.7089: real time      1.7132
    CORREC:  cpu time      3.1977: real time      3.2055
    CHARGE:  cpu time      0.1412: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time      7.4365: real time      7.4552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2215384E-06  (-0.4192609E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9929916 magnetization      -0.5519439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.38807382
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70650478
  PAW double counting   =     84628.85771663   -92065.08227948
  entropy T*S    EENTRO =        -0.01992625
  eigenvalues    EBANDS =    -21669.13756924
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953562 eV

  energy without entropy =    -1001.17960937  energy(sigma->0) =    -1001.18957249


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




--------------------------------------- Iteration      7(  41)  ---------------------------------------


    POTLOK:  cpu time      0.4544: real time      0.4554
    SETDIJ:  cpu time      1.8748: real time      1.8792
    TRIAL :  cpu time      1.7085: real time      1.7129
    CORREC:  cpu time      3.1805: real time      3.1883
    CHARGE:  cpu time      0.1492: real time      0.1495
    --------------------------------------------
      LOOP:  cpu time      7.3684: real time      7.3866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2193265E-06  (-0.3968892E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9928855 magnetization      -0.5519414

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.39806511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70720788
  PAW double counting   =     84628.84120131   -92065.06152420
  entropy T*S    EENTRO =        -0.01992637
  eigenvalues    EBANDS =    -21669.13252067
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953540 eV

  energy without entropy =    -1001.17960903  energy(sigma->0) =    -1001.18957222


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




--------------------------------------- Iteration      7(  42)  ---------------------------------------


    POTLOK:  cpu time      0.4829: real time      0.4841
    SETDIJ:  cpu time      1.8708: real time      1.8752
    TRIAL :  cpu time      1.7062: real time      1.7104
    CORREC:  cpu time      3.1947: real time      3.2025
    CHARGE:  cpu time      0.1440: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time      7.3995: real time      7.4178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2168090E-06  (-0.3753731E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9927840 magnetization      -0.5519390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.40754226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70787524
  PAW double counting   =     84628.82543474   -92065.04170567
  entropy T*S    EENTRO =        -0.01992648
  eigenvalues    EBANDS =    -21669.12776252
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953518 eV

  energy without entropy =    -1001.17960871  energy(sigma->0) =    -1001.18957195


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




--------------------------------------- Iteration      7(  43)  ---------------------------------------


    POTLOK:  cpu time      0.4563: real time      0.4574
    SETDIJ:  cpu time      1.8715: real time      1.8759
    TRIAL :  cpu time      1.7999: real time      1.8044
    CORREC:  cpu time      3.2687: real time      3.2767
    CHARGE:  cpu time      0.1493: real time      0.1497
    --------------------------------------------
      LOOP:  cpu time      7.5466: real time      7.5654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2163724E-06  (-0.3553083E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9926867 magnetization      -0.5519366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.41652290
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70850805
  PAW double counting   =     84628.81039917   -92065.02280365
  entropy T*S    EENTRO =        -0.01992658
  eigenvalues    EBANDS =    -21669.12328080
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953497 eV

  energy without entropy =    -1001.17960839  energy(sigma->0) =    -1001.18957168


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




--------------------------------------- Iteration      7(  44)  ---------------------------------------


    POTLOK:  cpu time      0.5288: real time      0.5301
    SETDIJ:  cpu time      1.8804: real time      1.8849
    TRIAL :  cpu time      1.7093: real time      1.7136
    CORREC:  cpu time      3.2108: real time      3.2187
    CHARGE:  cpu time      0.1517: real time      0.1521
    --------------------------------------------
      LOOP:  cpu time      7.4818: real time      7.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2158777E-06  (-0.3375576E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9925933 magnetization      -0.5519344

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.42503986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70910845
  PAW double counting   =     84628.79606148   -92065.00477531
  entropy T*S    EENTRO =        -0.01992668
  eigenvalues    EBANDS =    -21669.11905458
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953475 eV

  energy without entropy =    -1001.17960807  energy(sigma->0) =    -1001.18957141


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




--------------------------------------- Iteration      7(  45)  ---------------------------------------


    POTLOK:  cpu time      0.4746: real time      0.4757
    SETDIJ:  cpu time      1.8739: real time      1.8783
    TRIAL :  cpu time      1.7111: real time      1.7154
    CORREC:  cpu time      3.2734: real time      3.2829
    CHARGE:  cpu time      0.1463: real time      0.1467
    --------------------------------------------
      LOOP:  cpu time      7.4806: real time      7.5004

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2128072E-06  (-0.3208715E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9925036 magnetization      -0.5519323

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.43314527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.70968015
  PAW double counting   =     84628.78231822   -92064.98749944
  entropy T*S    EENTRO =        -0.01992677
  eigenvalues    EBANDS =    -21669.11505316
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953454 eV

  energy without entropy =    -1001.17960776  energy(sigma->0) =    -1001.18957115


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




--------------------------------------- Iteration      7(  46)  ---------------------------------------


    POTLOK:  cpu time      0.5059: real time      0.5072
    SETDIJ:  cpu time      1.8666: real time      1.8713
    TRIAL :  cpu time      1.7116: real time      1.7161
    CORREC:  cpu time      3.1870: real time      3.1953
    CHARGE:  cpu time      0.1388: real time      0.1392
    --------------------------------------------
      LOOP:  cpu time      7.4111: real time      7.4306

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2088636E-06  (-0.3051763E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9924174 magnetization      -0.5519304

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.44086334
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71022491
  PAW double counting   =     84628.76912452   -92064.97092324
  entropy T*S    EENTRO =        -0.01992687
  eigenvalues    EBANDS =    -21669.11126206
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953433 eV

  energy without entropy =    -1001.17960746  energy(sigma->0) =    -1001.18957090


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




--------------------------------------- Iteration      7(  47)  ---------------------------------------


    POTLOK:  cpu time      0.4545: real time      0.4556
    SETDIJ:  cpu time      1.8710: real time      1.8757
    TRIAL :  cpu time      1.7561: real time      1.7607
    CORREC:  cpu time      3.2742: real time      3.2823
    CHARGE:  cpu time      0.1508: real time      0.1512
    --------------------------------------------
      LOOP:  cpu time      7.5076: real time      7.5267

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2045708E-06  (-0.2905813E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9923347 magnetization      -0.5519285

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.44821817
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71074440
  PAW double counting   =     84628.75644697   -92064.95500620
  entropy T*S    EENTRO =        -0.01992695
  eigenvalues    EBANDS =    -21669.10766590
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953412 eV

  energy without entropy =    -1001.17960717  energy(sigma->0) =    -1001.18957065


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




--------------------------------------- Iteration      7(  48)  ---------------------------------------


    POTLOK:  cpu time      0.4592: real time      0.4603
    SETDIJ:  cpu time      1.8662: real time      1.8706
    TRIAL :  cpu time      1.7021: real time      1.7064
    CORREC:  cpu time      3.2196: real time      3.2274
    CHARGE:  cpu time      0.1533: real time      0.1536
    --------------------------------------------
      LOOP:  cpu time      7.4013: real time      7.4196

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1998851E-06  (-0.2769522E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9922551 magnetization      -0.5519268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.45523291
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71124020
  PAW double counting   =     84628.74424941   -92064.93970506
  entropy T*S    EENTRO =        -0.01992704
  eigenvalues    EBANDS =    -21669.10425025
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953392 eV

  energy without entropy =    -1001.17960689  energy(sigma->0) =    -1001.18957041


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




--------------------------------------- Iteration      7(  49)  ---------------------------------------


    POTLOK:  cpu time      0.4552: real time      0.4563
    SETDIJ:  cpu time      1.8810: real time      1.8854
    TRIAL :  cpu time      1.7012: real time      1.7056
    CORREC:  cpu time      3.2882: real time      3.2962
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.4730: real time      7.4917

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1947628E-06  (-0.2641965E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9921786 magnetization      -0.5519252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.46192869
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71171381
  PAW double counting   =     84628.73249590   -92064.92497537
  entropy T*S    EENTRO =        -0.01992712
  eigenvalues    EBANDS =    -21669.10100399
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953373 eV

  energy without entropy =    -1001.17960661  energy(sigma->0) =    -1001.18957017


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




--------------------------------------- Iteration      7(  50)  ---------------------------------------


    POTLOK:  cpu time      0.5231: real time      0.5244
    SETDIJ:  cpu time      1.8870: real time      1.8915
    TRIAL :  cpu time      1.7027: real time      1.7070
    CORREC:  cpu time      3.1911: real time      3.1990
    CHARGE:  cpu time      0.1481: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time      7.4529: real time      7.4714

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1890439E-06  (-0.2521462E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9921050 magnetization      -0.5519237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.46832673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71216666
  PAW double counting   =     84628.72116030   -92064.91078420
  entropy T*S    EENTRO =        -0.01992719
  eigenvalues    EBANDS =    -21669.09791411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953354 eV

  energy without entropy =    -1001.17960635  energy(sigma->0) =    -1001.18956995


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




--------------------------------------- Iteration      7(  51)  ---------------------------------------


    POTLOK:  cpu time      0.4675: real time      0.4686
    SETDIJ:  cpu time      1.8747: real time      1.8791
    TRIAL :  cpu time      1.7839: real time      1.7884
    CORREC:  cpu time      3.3054: real time      3.3135
    CHARGE:  cpu time      0.1705: real time      0.1709
    --------------------------------------------
      LOOP:  cpu time      7.6029: real time      7.6219

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1839217E-06  (-0.2407924E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9920342 magnetization      -0.5519224

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.47444185
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71259976
  PAW double counting   =     84628.71021977   -92064.89710398
  entropy T*S    EENTRO =        -0.01992727
  eigenvalues    EBANDS =    -21669.09497152
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953336 eV

  energy without entropy =    -1001.17960609  energy(sigma->0) =    -1001.18956972


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




--------------------------------------- Iteration      7(  52)  ---------------------------------------


    POTLOK:  cpu time      0.5183: real time      0.5195
    SETDIJ:  cpu time      1.8664: real time      1.8708
    TRIAL :  cpu time      1.7018: real time      1.7061
    CORREC:  cpu time      3.1887: real time      3.1965
    CHARGE:  cpu time      0.1550: real time      0.1553
    --------------------------------------------
      LOOP:  cpu time      7.4311: real time      7.4495

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1783774E-06  (-0.2298832E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9919661 magnetization      -0.5519211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.48029141
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71301430
  PAW double counting   =     84628.69964854   -92064.88390168
  entropy T*S    EENTRO =        -0.01992734
  eigenvalues    EBANDS =    -21669.09216730
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953318 eV

  energy without entropy =    -1001.17960584  energy(sigma->0) =    -1001.18956951


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




--------------------------------------- Iteration      7(  53)  ---------------------------------------


    POTLOK:  cpu time      0.4664: real time      0.4675
    SETDIJ:  cpu time      1.8726: real time      1.8770
    TRIAL :  cpu time      1.7126: real time      1.7169
    CORREC:  cpu time      3.2245: real time      3.2346
    CHARGE:  cpu time      0.1469: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time      7.4238: real time      7.4445

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1729495E-06  (-0.2197143E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9919006 magnetization      -0.5519198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.48588587
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71341095
  PAW double counting   =     84628.68944994   -92064.87117823
  entropy T*S    EENTRO =        -0.01992740
  eigenvalues    EBANDS =    -21669.08949411
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953301 eV

  energy without entropy =    -1001.17960560  energy(sigma->0) =    -1001.18956930


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




--------------------------------------- Iteration      7(  54)  ---------------------------------------


    POTLOK:  cpu time      0.4604: real time      0.4615
    SETDIJ:  cpu time      2.1671: real time      2.1722
    TRIAL :  cpu time      1.7003: real time      1.7045
    CORREC:  cpu time      3.1971: real time      3.2049
    CHARGE:  cpu time      0.1398: real time      0.1401
    --------------------------------------------
      LOOP:  cpu time      7.6655: real time      7.6845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1672306E-06  (-0.2094918E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9918377 magnetization      -0.5519186

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.49124148
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71379088
  PAW double counting   =     84628.67959602   -92064.85890001
  entropy T*S    EENTRO =        -0.01992747
  eigenvalues    EBANDS =    -21669.08694249
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953284 eV

  energy without entropy =    -1001.17960537  energy(sigma->0) =    -1001.18956910


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




--------------------------------------- Iteration      7(  55)  ---------------------------------------


    POTLOK:  cpu time      0.4548: real time      0.4559
    SETDIJ:  cpu time      1.8687: real time      1.8731
    TRIAL :  cpu time      1.7591: real time      1.7635
    CORREC:  cpu time      3.2836: real time      3.2916
    CHARGE:  cpu time      0.1467: real time      0.1471
    --------------------------------------------
      LOOP:  cpu time      7.5138: real time      7.5324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1621229E-06  (-0.2000492E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9917773 magnetization      -0.5519175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.49635668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71415392
  PAW double counting   =     84628.67010062   -92064.84708151
  entropy T*S    EENTRO =        -0.01992753
  eigenvalues    EBANDS =    -21669.08451321
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953268 eV

  energy without entropy =    -1001.17960515  energy(sigma->0) =    -1001.18956891


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




--------------------------------------- Iteration      7(  56)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8625: real time      1.8669
    TRIAL :  cpu time      1.7766: real time      1.7811
    CORREC:  cpu time      3.2415: real time      3.2495
    CHARGE:  cpu time      0.1503: real time      0.1506
    --------------------------------------------
      LOOP:  cpu time      7.4878: real time      7.5094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1572189E-06  (-0.1905468E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9917194 magnetization      -0.5519163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.50125022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71450134
  PAW double counting   =     84628.66095544   -92064.83570758
  entropy T*S    EENTRO =        -0.01992759
  eigenvalues    EBANDS =    -21669.08219561
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953252 eV

  energy without entropy =    -1001.17960493  energy(sigma->0) =    -1001.18956872


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




--------------------------------------- Iteration      7(  57)  ---------------------------------------


    POTLOK:  cpu time      0.4797: real time      0.4809
    SETDIJ:  cpu time      1.8726: real time      1.8770
    TRIAL :  cpu time      1.7566: real time      1.7610
    CORREC:  cpu time      3.1942: real time      3.2021
    CHARGE:  cpu time      0.1399: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.4440: real time      7.4624

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1531298E-06  (-0.1813248E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9916640 magnetization      -0.5519153

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.50591958
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71483288
  PAW double counting   =     84628.65217346   -92064.82479322
  entropy T*S    EENTRO =        -0.01992765
  eigenvalues    EBANDS =    -21669.07998997
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953237 eV

  energy without entropy =    -1001.17960472  energy(sigma->0) =    -1001.18956854


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




--------------------------------------- Iteration      7(  58)  ---------------------------------------


    POTLOK:  cpu time      0.4637: real time      0.4648
    SETDIJ:  cpu time      1.9062: real time      1.9108
    TRIAL :  cpu time      1.7071: real time      1.7114
    CORREC:  cpu time      3.1951: real time      3.2033
    CHARGE:  cpu time      0.1586: real time      0.1590
    --------------------------------------------
      LOOP:  cpu time      7.4320: real time      7.4505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1497683E-06  (-0.1728874E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9916109 magnetization      -0.5519143

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.51037131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71514903
  PAW double counting   =     84628.64377661   -92064.81435800
  entropy T*S    EENTRO =        -0.01992770
  eigenvalues    EBANDS =    -21669.07789254
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953222 eV

  energy without entropy =    -1001.17960451  energy(sigma->0) =    -1001.18956837


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




--------------------------------------- Iteration      7(  59)  ---------------------------------------


    POTLOK:  cpu time      0.4928: real time      0.4940
    SETDIJ:  cpu time      1.8785: real time      1.8830
    TRIAL :  cpu time      1.7860: real time      1.7905
    CORREC:  cpu time      3.2900: real time      3.2981
    CHARGE:  cpu time      0.1469: real time      0.1473
    --------------------------------------------
      LOOP:  cpu time      7.5951: real time      7.6140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1460867E-06  (-0.1648762E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9915600 magnetization      -0.5519133

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.51462424
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71545108
  PAW double counting   =     84628.63573414   -92064.80436399
  entropy T*S    EENTRO =        -0.01992775
  eigenvalues    EBANDS =    -21669.07589300
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953207 eV

  energy without entropy =    -1001.17960432  energy(sigma->0) =    -1001.18956819


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




--------------------------------------- Iteration      7(  60)  ---------------------------------------


    POTLOK:  cpu time      0.4791: real time      0.4802
    SETDIJ:  cpu time      1.8746: real time      1.8790
    TRIAL :  cpu time      1.7531: real time      1.7575
    CORREC:  cpu time      3.1996: real time      3.2075
    CHARGE:  cpu time      0.1462: real time      0.1465
    --------------------------------------------
      LOOP:  cpu time      7.4534: real time      7.4719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1420121E-06  (-0.1574550E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9915112 magnetization      -0.5519124

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.51868667
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71573954
  PAW double counting   =     84628.62805117   -92064.79481266
  entropy T*S    EENTRO =        -0.01992780
  eigenvalues    EBANDS =    -21669.07398720
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953193 eV

  energy without entropy =    -1001.17960412  energy(sigma->0) =    -1001.18956803


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




--------------------------------------- Iteration      7(  61)  ---------------------------------------


    POTLOK:  cpu time      0.4525: real time      0.4536
    SETDIJ:  cpu time      1.8658: real time      1.8702
    TRIAL :  cpu time      1.7493: real time      1.7536
    CORREC:  cpu time      3.2163: real time      3.2242
    CHARGE:  cpu time      0.1629: real time      0.1632
    --------------------------------------------
      LOOP:  cpu time      7.4475: real time      7.4660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1381122E-06  (-0.1505414E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9914642 magnetization      -0.5519115

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.52257245
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71601545
  PAW double counting   =     84628.62068511   -92064.78565548
  entropy T*S    EENTRO =        -0.01992785
  eigenvalues    EBANDS =    -21669.07216825
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953179 eV

  energy without entropy =    -1001.17960394  energy(sigma->0) =    -1001.18956786


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




--------------------------------------- Iteration      7(  62)  ---------------------------------------


    POTLOK:  cpu time      0.5043: real time      0.5055
    SETDIJ:  cpu time      1.9240: real time      1.9285
    TRIAL :  cpu time      1.6972: real time      1.7015
    CORREC:  cpu time      3.2255: real time      3.2334
    CHARGE:  cpu time      0.1449: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time      7.4971: real time      7.5156

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1342269E-06  (-0.1443365E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9914190 magnetization      -0.5519106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.52629459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71627971
  PAW double counting   =     84628.61361456   -92064.77686532
  entropy T*S    EENTRO =        -0.01992790
  eigenvalues    EBANDS =    -21669.07042980
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953166 eV

  energy without entropy =    -1001.17960376  energy(sigma->0) =    -1001.18956771


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




--------------------------------------- Iteration      7(  63)  ---------------------------------------


    POTLOK:  cpu time      0.4693: real time      0.4704
    SETDIJ:  cpu time      1.8786: real time      1.8831
    TRIAL :  cpu time      1.7600: real time      1.7644
    CORREC:  cpu time      3.2807: real time      3.2887
    CHARGE:  cpu time      0.1615: real time      0.1619
    --------------------------------------------
      LOOP:  cpu time      7.5509: real time      7.5696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1298322E-06  (-0.1389259E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9913753 magnetization      -0.5519098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.52986955
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71653346
  PAW double counting   =     84628.60680926   -92064.76840500
  entropy T*S    EENTRO =        -0.01992794
  eigenvalues    EBANDS =    -21669.06876344
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953153 eV

  energy without entropy =    -1001.17960358  energy(sigma->0) =    -1001.18956755


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




--------------------------------------- Iteration      7(  64)  ---------------------------------------


    POTLOK:  cpu time      0.4803: real time      0.4815
    SETDIJ:  cpu time      1.8687: real time      1.8731
    TRIAL :  cpu time      1.6992: real time      1.7035
    CORREC:  cpu time      3.2049: real time      3.2127
    CHARGE:  cpu time      0.1724: real time      0.1728
    --------------------------------------------
      LOOP:  cpu time      7.4263: real time      7.4448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1244771E-06  (-0.1340140E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9913329 magnetization      -0.5519090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.53331533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71677802
  PAW double counting   =     84628.60022212   -92064.76021973
  entropy T*S    EENTRO =        -0.01992799
  eigenvalues    EBANDS =    -21669.06716019
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953140 eV

  energy without entropy =    -1001.17960342  energy(sigma->0) =    -1001.18956741


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




--------------------------------------- Iteration      7(  65)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4572
    SETDIJ:  cpu time      1.8789: real time      1.8833
    TRIAL :  cpu time      1.7008: real time      1.7050
    CORREC:  cpu time      3.2135: real time      3.2214
    CHARGE:  cpu time      0.1395: real time      0.1398
    --------------------------------------------
      LOOP:  cpu time      7.3898: real time      7.4080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1184962E-06  (-0.1292768E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9912919 magnetization      -0.5519082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.53664419
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71701424
  PAW double counting   =     84628.59382482   -92064.75227611
  entropy T*S    EENTRO =        -0.01992803
  eigenvalues    EBANDS =    -21669.06561370
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953128 eV

  energy without entropy =    -1001.17960326  energy(sigma->0) =    -1001.18956727


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




--------------------------------------- Iteration      7(  66)  ---------------------------------------


    POTLOK:  cpu time      0.4633: real time      0.4644
    SETDIJ:  cpu time      1.8666: real time      1.8710
    TRIAL :  cpu time      1.7017: real time      1.7060
    CORREC:  cpu time      3.1923: real time      3.2001
    CHARGE:  cpu time      0.1435: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time      7.3684: real time      7.3867

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1129229E-06  (-0.1248775E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9912521 magnetization      -0.5519074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.53986005
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71724243
  PAW double counting   =     84628.58760534   -92064.74456061
  entropy T*S    EENTRO =        -0.01992807
  eigenvalues    EBANDS =    -21669.06412191
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953117 eV

  energy without entropy =    -1001.17960310  energy(sigma->0) =    -1001.18956714


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




--------------------------------------- Iteration      7(  67)  ---------------------------------------


    POTLOK:  cpu time      0.4612: real time      0.4622
    SETDIJ:  cpu time      1.8849: real time      1.8893
    TRIAL :  cpu time      1.8067: real time      1.8112
    CORREC:  cpu time      3.2909: real time      3.2990
    CHARGE:  cpu time      0.1574: real time      0.1577
    --------------------------------------------
      LOOP:  cpu time      7.6019: real time      7.6208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1073349E-06  (-0.1204624E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9912136 magnetization      -0.5519067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.54297159
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71746317
  PAW double counting   =     84628.58155545   -92064.73706135
  entropy T*S    EENTRO =        -0.01992811
  eigenvalues    EBANDS =    -21669.06268033
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953106 eV

  energy without entropy =    -1001.17960296  energy(sigma->0) =    -1001.18956701


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




--------------------------------------- Iteration      7(  68)  ---------------------------------------


    POTLOK:  cpu time      0.4701: real time      0.4712
    SETDIJ:  cpu time      1.8631: real time      1.8675
    TRIAL :  cpu time      1.7260: real time      1.7303
    CORREC:  cpu time      3.2516: real time      3.2595
    CHARGE:  cpu time      0.1531: real time      0.1534
    --------------------------------------------
      LOOP:  cpu time      7.4647: real time      7.4833

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1023000E-06  (-0.1166034E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9911762 magnetization      -0.5519059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.54597814
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71767645
  PAW double counting   =     84628.57570906   -92064.72981234
  entropy T*S    EENTRO =        -0.01992814
  eigenvalues    EBANDS =    -21669.06128953
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953096 eV

  energy without entropy =    -1001.17960282  energy(sigma->0) =    -1001.18956689


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




--------------------------------------- Iteration      7(  69)  ---------------------------------------


    POTLOK:  cpu time      0.4601: real time      0.4612
    SETDIJ:  cpu time      1.8511: real time      1.8555
    TRIAL :  cpu time      1.7678: real time      1.7723
    CORREC:  cpu time      3.2062: real time      3.2141
    CHARGE:  cpu time      0.1425: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time      7.4290: real time      7.4472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9682844E-07  (-0.1128081E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9911399 magnetization      -0.5519052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.54889222
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71788316
  PAW double counting   =     84628.57003380   -92064.72277621
  entropy T*S    EENTRO =        -0.01992818
  eigenvalues    EBANDS =    -21669.05994290
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953086 eV

  energy without entropy =    -1001.17960268  energy(sigma->0) =    -1001.18956677


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




--------------------------------------- Iteration      7(  70)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4580
    SETDIJ:  cpu time      1.9804: real time      1.9851
    TRIAL :  cpu time      1.7512: real time      1.7556
    CORREC:  cpu time      3.1662: real time      3.1739
    CHARGE:  cpu time      0.1398: real time      0.1402
    --------------------------------------------
      LOOP:  cpu time      7.4956: real time      7.5142

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9164796E-07  (-0.1095270E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9911046 magnetization      -0.5519045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.55171568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71808340
  PAW double counting   =     84628.56457176   -92064.71599387
  entropy T*S    EENTRO =        -0.01992822
  eigenvalues    EBANDS =    -21669.05863984
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953077 eV

  energy without entropy =    -1001.17960256  energy(sigma->0) =    -1001.18956666


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




--------------------------------------- Iteration      7(  71)  ---------------------------------------


    POTLOK:  cpu time      0.4542: real time      0.4553
    SETDIJ:  cpu time      1.8655: real time      1.8699
    TRIAL :  cpu time      1.8076: real time      1.8122
    CORREC:  cpu time      3.2491: real time      3.2571
    CHARGE:  cpu time      0.1681: real time      0.1685
    --------------------------------------------
      LOOP:  cpu time      7.5454: real time      7.5641

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8611823E-07  (-0.1062615E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9910702 magnetization      -0.5519038

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.55446129
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71827810
  PAW double counting   =     84628.55926524   -92064.70940190
  entropy T*S    EENTRO =        -0.01992825
  eigenvalues    EBANDS =    -21669.05737427
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953069 eV

  energy without entropy =    -1001.17960243  energy(sigma->0) =    -1001.18956656


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




--------------------------------------- Iteration      7(  72)  ---------------------------------------


    POTLOK:  cpu time      0.4774: real time      0.4785
    SETDIJ:  cpu time      1.8771: real time      1.8816
    TRIAL :  cpu time      1.6974: real time      1.7017
    CORREC:  cpu time      3.2086: real time      3.2164
    CHARGE:  cpu time      0.1553: real time      0.1557
    --------------------------------------------
      LOOP:  cpu time      7.4167: real time      7.4351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8106872E-07  (-0.1032674E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9910367 magnetization      -0.5519032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.55712917
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71846726
  PAW double counting   =     84628.55413174   -92064.70301784
  entropy T*S    EENTRO =        -0.01992829
  eigenvalues    EBANDS =    -21669.05614598
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953060 eV

  energy without entropy =    -1001.17960232  energy(sigma->0) =    -1001.18956646


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




--------------------------------------- Iteration      7(  73)  ---------------------------------------


    POTLOK:  cpu time      0.4766: real time      0.4778
    SETDIJ:  cpu time      1.8681: real time      1.8725
    TRIAL :  cpu time      1.7066: real time      1.7109
    CORREC:  cpu time      3.2250: real time      3.2328
    CHARGE:  cpu time      0.1595: real time      0.1599
    --------------------------------------------
      LOOP:  cpu time      7.4371: real time      7.4552

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7596100E-07  (-0.1004410E-06)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9910040 magnetization      -0.5519027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.55972578
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71865135
  PAW double counting   =     84628.54915911   -92064.69682687
  entropy T*S    EENTRO =        -0.01992832
  eigenvalues    EBANDS =    -21669.05495170
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953053 eV

  energy without entropy =    -1001.17960221  energy(sigma->0) =    -1001.18956637


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




--------------------------------------- Iteration      7(  74)  ---------------------------------------


    POTLOK:  cpu time      0.4767: real time      0.4778
    SETDIJ:  cpu time      1.8775: real time      1.8819
    TRIAL :  cpu time      1.6998: real time      1.7040
    CORREC:  cpu time      3.2029: real time      3.2107
    EDDIAG:  cpu time      0.4952: real time      0.4964
    CHARGE:  cpu time      0.1479: real time      0.1483
    --------------------------------------------
      LOOP:  cpu time      7.9011: real time      7.9204

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7083872E-07  (-0.9774776E-07)
 number of electron     771.0000245 magnetization      -1.0000000
 augmentation part      163.9909722 magnetization      -0.5519021

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      1014.02747329
  Ewald energy   TEWEN  =     -5333.44022325
  -Hartree energ DENC   =    -64360.56225468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4540.71883063
  PAW double counting   =     84628.54433558   -92064.69081573
  entropy T*S    EENTRO =        -0.01992835
  eigenvalues    EBANDS =    -21669.05378958
  atomic energy  EATOM  =     92243.27684160
  ---------------------------------------------------
  free energy    TOTEN  =     -1001.19953046 eV

  energy without entropy =    -1001.17960211  energy(sigma->0) =    -1001.18956628


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


  average scaling for gradient   1.1627


 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 -90.3492       2 -54.7702       3 -51.7099       4 -55.0151       5 -53.7528
       6 -50.8214       7 -50.5856       8 -52.1591       9 -50.5771      10-103.8843
      11-105.2932      12-104.1856      13-104.5362      14-105.2711      15-103.9457
      16-105.5300      17-106.0892      18-105.9305      19-105.6118      20-105.1800
      21-105.2769      22-104.3935      23-105.3453      24 -85.2953      25 -86.0809
      26 -85.9587      27 -85.2743      28 -84.3486      29 -85.6406      30 -85.2773
      31 -83.9443      32 -86.7160      33 -85.6093      34 -84.2818      35 -85.2445
      36 -85.4896      37 -86.2544      38-125.9943      39-123.0357      40-125.5606
      41-126.5095      42-127.3724      43-126.1192      44-125.4457      45-124.9655
      46-122.8376      47-123.4008      48-126.5209      49-124.9081      50-125.5624
      51-125.6614      52-125.3222      53-124.7984      54-124.2761      55-122.9300
      56-123.2111      57-122.6582      58-125.3089      59-126.5181      60-127.0194
      61-125.9020      62-125.4733      63-125.1802      64-124.3914      65-125.2930
      66-124.9316      67-124.4889      68-125.4175      69-122.6398      70-125.6787
      71-126.8764      72-122.7687      73-126.2545      74-123.5216      75-123.1912
      76-124.9977      77-127.3681      78-126.8242      79-127.0414      80-123.0356
      81-126.8892      82-124.2625      83-122.4756      84-125.6658      85-123.8387
      86-125.4585      87-125.7587      88-124.7062      89-125.5145      90-124.1688
      91-125.5954      92-123.6515      93-123.2549      94-126.6897      95-126.9840
      96-126.4702      97-125.3140      98-124.1200      99-124.9296     100-125.7444
     101-125.0543     102-126.4693     103-124.8159     104-127.0707     105-122.7784
     106-123.9389     107-125.6195     108-124.5243     109-123.1989
 
 
 
 E-fermi :  -1.1120     XC(G=0):  -6.7651     alpha+bet : -6.2298

 Fermi energy:        -1.1119746555

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9683      1.00000
      2    -140.7245      1.00000
      3    -139.7086      1.00000
      4    -138.0960      1.00000
      5    -137.6289      1.00000
      6    -136.7552      1.00000
      7    -136.5132      1.00000
      8    -136.5078      1.00000
      9    -117.2439      1.00000
     10    -106.9110      1.00000
     11    -106.7564      1.00000
     12    -106.4352      1.00000
     13    -106.3535      1.00000
     14    -106.1693      1.00000
     15    -106.1162      1.00000
     16    -106.0961      1.00000
     17    -106.0946      1.00000
     18    -106.0063      1.00000
     19    -105.3600      1.00000
     20    -105.2149      1.00000
     21    -105.0121      1.00000
     22    -104.7678      1.00000
     23    -104.7086      1.00000
     24     -95.2027      1.00000
     25     -95.1909      1.00000
     26     -95.1686      1.00000
     27     -94.9663      1.00000
     28     -94.9391      1.00000
     29     -94.9256      1.00000
     30     -93.9766      1.00000
     31     -93.9394      1.00000
     32     -93.8316      1.00000
     33     -92.3832      1.00000
     34     -92.2761      1.00000
     35     -92.2706      1.00000
     36     -91.9270      1.00000
     37     -91.8120      1.00000
     38     -91.7927      1.00000
     39     -90.9806      1.00000
     40     -90.9684      1.00000
     41     -90.9544      1.00000
     42     -90.7594      1.00000
     43     -90.7331      1.00000
     44     -90.7262      1.00000
     45     -90.7249      1.00000
     46     -90.7068      1.00000
     47     -90.6971      1.00000
     48     -73.1672      1.00000
     49     -73.1552      1.00000
     50     -73.0964      1.00000
     51     -66.6862      1.00000
     52     -66.6266      1.00000
     53     -66.6051      1.00000
     54     -66.5188      1.00000
     55     -66.4882      1.00000
     56     -66.4452      1.00000
     57     -66.2003      1.00000
     58     -66.1729      1.00000
     59     -66.1433      1.00000
     60     -66.1161      1.00000
     61     -66.0689      1.00000
     62     -66.0338      1.00000
     63     -65.9258      1.00000
     64     -65.9072      1.00000
     65     -65.8846      1.00000
     66     -65.8617      1.00000
     67     -65.8561      1.00000
     68     -65.8512      1.00000
     69     -65.8470      1.00000
     70     -65.8457      1.00000
     71     -65.8358      1.00000
     72     -65.7957      1.00000
     73     -65.7867      1.00000
     74     -65.7718      1.00000
     75     -65.7668      1.00000
     76     -65.7424      1.00000
     77     -65.6860      1.00000
     78     -65.1095      1.00000
     79     -65.0905      1.00000
     80     -65.0623      1.00000
     81     -64.9925      1.00000
     82     -64.9552      1.00000
     83     -64.8822      1.00000
     84     -64.7883      1.00000
     85     -64.7376      1.00000
     86     -64.6923      1.00000
     87     -64.5401      1.00000
     88     -64.4987      1.00000
     89     -64.4616      1.00000
     90     -64.4508      1.00000
     91     -64.4487      1.00000
     92     -64.3964      1.00000
     93     -26.1204      1.00000
     94     -25.8652      1.00000
     95     -25.4009      1.00000
     96     -25.3096      1.00000
     97     -25.1219      1.00000
     98     -24.9799      1.00000
     99     -24.9430      1.00000
    100     -24.7880      1.00000
    101     -24.6723      1.00000
    102     -24.5256      1.00000
    103     -24.1741      1.00000
    104     -24.1125      1.00000
    105     -23.8438      1.00000
    106     -23.7386      1.00000
    107     -23.6754      1.00000
    108     -23.3885      1.00000
    109     -23.3716      1.00000
    110     -23.2450      1.00000
    111     -23.1474      1.00000
    112     -23.1118      1.00000
    113     -23.0646      1.00000
    114     -23.0391      1.00000
    115     -23.0000      1.00000
    116     -22.9842      1.00000
    117     -22.8801      1.00000
    118     -22.8079      1.00000
    119     -22.7191      1.00000
    120     -22.6820      1.00000
    121     -22.6693      1.00000
    122     -22.5834      1.00000
    123     -22.4328      1.00000
    124     -22.4130      1.00000
    125     -22.3447      1.00000
    126     -22.2963      1.00000
    127     -22.2105      1.00000
    128     -22.1828      1.00000
    129     -22.0923      1.00000
    130     -22.0701      1.00000
    131     -22.0471      1.00000
    132     -21.9807      1.00000
    133     -21.9386      1.00000
    134     -21.8642      1.00000
    135     -21.7579      1.00000
    136     -21.7141      1.00000
    137     -21.6738      1.00000
    138     -21.4361      1.00000
    139     -21.3614      1.00000
    140     -21.3218      1.00000
    141     -21.2136      1.00000
    142     -21.1157      1.00000
    143     -21.0236      1.00000
    144     -20.9350      1.00000
    145     -20.8581      1.00000
    146     -20.8066      1.00000
    147     -20.7038      1.00000
    148     -20.6078      1.00000
    149     -20.4379      1.00000
    150     -20.3077      1.00000
    151     -20.1607      1.00000
    152     -20.0740      1.00000
    153     -19.8153      1.00000
    154     -19.7505      1.00000
    155     -19.5014      1.00000
    156     -19.3716      1.00000
    157     -19.2326      1.00000
    158     -19.2119      1.00000
    159     -19.0949      1.00000
    160     -18.9463      1.00000
    161     -18.9361      1.00000
    162     -18.8501      1.00000
    163     -18.7612      1.00000
    164     -18.6410      1.00000
    165     -14.4807      1.00000
    166     -14.3050      1.00000
    167     -13.7596      1.00000
    168     -13.2392      1.00000
    169     -12.9328      1.00000
    170     -12.7224      1.00000
    171     -12.6502      1.00000
    172     -12.5523      1.00000
    173     -12.2180      1.00000
    174     -12.0803      1.00000
    175     -11.6118      1.00000
    176     -11.4363      1.00000
    177     -11.3597      1.00000
    178     -11.0598      1.00000
    179     -10.9518      1.00000
    180     -10.8180      1.00000
    181     -10.7414      1.00000
    182     -10.5459      1.00000
    183     -10.4808      1.00000
    184     -10.4213      1.00000
    185     -10.3441      1.00000
    186     -10.3007      1.00000
    187     -10.2410      1.00000
    188     -10.1338      1.00000
    189     -10.0439      1.00000
    190      -9.8830      1.00000
    191      -9.8224      1.00000
    192      -9.6935      1.00000
    193      -9.6086      1.00000
    194      -9.5986      1.00000
    195      -9.4528      1.00000
    196      -9.4076      1.00000
    197      -9.2839      1.00000
    198      -9.2423      1.00000
    199      -9.1416      1.00000
    200      -9.0731      1.00000
    201      -8.9850      1.00000
    202      -8.9535      1.00000
    203      -8.8912      1.00000
    204      -8.8011      1.00000
    205      -8.7640      1.00000
    206      -8.6873      1.00000
    207      -8.6492      1.00000
    208      -8.6228      1.00000
    209      -8.4996      1.00000
    210      -8.4951      1.00000
    211      -8.4719      1.00000
    212      -8.4306      1.00000
    213      -8.2513      1.00000
    214      -8.2022      1.00000
    215      -8.1338      1.00000
    216      -7.9478      1.00000
    217      -7.9321      1.00000
    218      -7.8842      1.00000
    219      -7.8748      1.00000
    220      -7.8325      1.00000
    221      -7.6978      1.00000
    222      -7.6796      1.00000
    223      -7.6552      1.00000
    224      -7.5864      1.00000
    225      -7.5546      1.00000
    226      -7.5133      1.00000
    227      -7.4964      1.00000
    228      -7.4521      1.00000
    229      -7.3787      1.00000
    230      -7.3074      1.00000
    231      -7.2981      1.00000
    232      -7.2346      1.00000
    233      -7.1868      1.00000
    234      -7.1411      1.00000
    235      -7.0510      1.00000
    236      -6.9460      1.00000
    237      -6.9233      1.00000
    238      -6.8420      1.00000
    239      -6.8403      1.00000
    240      -6.7567      1.00000
    241      -6.7073      1.00000
    242      -6.5918      1.00000
    243      -6.5416      1.00000
    244      -6.5080      1.00000
    245      -6.4474      1.00000
    246      -6.4243      1.00000
    247      -6.3598      1.00000
    248      -6.3357      1.00000
    249      -6.2974      1.00000
    250      -6.2613      1.00000
    251      -6.2304      1.00000
    252      -6.1697      1.00000
    253      -6.1354      1.00000
    254      -6.1181      1.00000
    255      -6.1004      1.00000
    256      -6.0818      1.00000
    257      -6.0616      1.00000
    258      -6.0271      1.00000
    259      -5.9389      1.00000
    260      -5.9111      1.00000
    261      -5.8949      1.00000
    262      -5.8758      1.00000
    263      -5.8301      1.00000
    264      -5.8116      1.00000
    265      -5.7978      1.00000
    266      -5.7818      1.00000
    267      -5.7511      1.00000
    268      -5.7368      1.00000
    269      -5.7190      1.00000
    270      -5.6667      1.00000
    271      -5.6472      1.00000
    272      -5.6271      1.00000
    273      -5.6074      1.00000
    274      -5.5933      1.00000
    275      -5.5364      1.00000
    276      -5.5337      1.00000
    277      -5.5187      1.00000
    278      -5.4993      1.00000
    279      -5.4629      1.00000
    280      -5.4441      1.00000
    281      -5.4311      1.00000
    282      -5.4114      1.00000
    283      -5.3682      1.00000
    284      -5.3336      1.00000
    285      -5.3178      1.00000
    286      -5.3063      1.00000
    287      -5.2646      1.00000
    288      -5.2489      1.00000
    289      -5.2211      1.00000
    290      -5.2093      1.00000
    291      -5.1829      1.00000
    292      -5.1175      1.00000
    293      -5.1033      1.00000
    294      -5.0856      1.00000
    295      -5.0512      1.00000
    296      -5.0044      1.00000
    297      -4.9318      1.00000
    298      -4.8908      1.00000
    299      -4.8516      1.00000
    300      -4.8261      1.00000
    301      -4.7734      1.00000
    302      -4.7533      1.00000
    303      -4.7186      1.00000
    304      -4.6715      1.00000
    305      -4.6535      1.00000
    306      -4.5921      1.00000
    307      -4.5913      1.00000
    308      -4.5168      1.00000
    309      -4.4800      1.00000
    310      -4.4570      1.00000
    311      -4.4387      1.00000
    312      -4.3629      1.00000
    313      -4.3524      1.00000
    314      -4.3137      1.00000
    315      -4.2973      1.00000
    316      -4.2933      1.00000
    317      -4.2778      1.00000
    318      -4.2408      1.00000
    319      -4.2000      1.00000
    320      -4.1832      1.00000
    321      -4.1747      1.00000
    322      -4.1574      1.00000
    323      -4.1462      1.00000
    324      -4.0862      1.00000
    325      -4.0560      1.00000
    326      -4.0281      1.00000
    327      -3.9628      1.00000
    328      -3.9523      1.00000
    329      -3.9080      1.00000
    330      -3.8432      1.00000
    331      -3.8383      1.00000
    332      -3.8032      1.00000
    333      -3.7894      1.00000
    334      -3.7502      1.00000
    335      -3.7088      1.00000
    336      -3.6902      1.00000
    337      -3.6845      1.00000
    338      -3.6608      1.00000
    339      -3.6250      1.00000
    340      -3.6020      1.00000
    341      -3.5700      1.00000
    342      -3.4745      1.00000
    343      -3.4394      1.00000
    344      -3.4155      1.00000
    345      -3.3709      1.00000
    346      -3.3512      1.00000
    347      -3.3366      1.00000
    348      -3.2653      1.00000
    349      -3.2556      1.00000
    350      -3.2072      1.00000
    351      -3.1630      1.00000
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    353      -3.0946      1.00000
    354      -3.0702      1.00000
    355      -3.0467      1.00000
    356      -3.0392      1.00000
    357      -2.9851      1.00000
    358      -2.9587      1.00000
    359      -2.9189      1.00000
    360      -2.9068      1.00000
    361      -2.8849      1.00000
    362      -2.8540      1.00000
    363      -2.8077      1.00000
    364      -2.7477      1.00000
    365      -2.7014      1.00000
    366      -2.6632      1.00000
    367      -2.6086      1.00000
    368      -2.5763      1.00000
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    370      -2.4766      1.00000
    371      -2.4419      1.00000
    372      -2.3894      1.00000
    373      -2.3186      1.00000
    374      -2.2318      1.00000
    375      -2.1803      1.00000
    376      -2.0786      1.00000
    377      -1.8891      1.00000
    378      -1.8529      1.00000
    379      -1.7637      1.00000
    380      -1.7145      1.00000
    381      -1.6765      1.00000
    382      -1.6553      1.00000
    383      -1.5819      1.00000
    384      -1.4076      1.00000
    385      -1.1456      0.79777
    386      -1.0867      0.20223
    387       2.7659      0.00000
    388       3.2278      0.00000
    389       3.4010      0.00000
    390       3.9251      0.00000
    391       4.3509      0.00000
    392       4.4530      0.00000
    393       4.5850      0.00000
    394       4.7512      0.00000
    395       5.0445      0.00000
    396       5.0931      0.00000
    397       5.1367      0.00000
    398       5.2093      0.00000
    399       5.4237      0.00000
    400       5.5093      0.00000
    401       5.5552      0.00000
    402       5.5975      0.00000
    403       5.6576      0.00000
    404       5.6823      0.00000
    405       5.7120      0.00000
    406       5.7761      0.00000
    407       5.8040      0.00000
    408       5.9042      0.00000
    409       5.9976      0.00000
    410       6.0231      0.00000
    411       6.0525      0.00000
    412       6.1349      0.00000
    413       6.1690      0.00000
    414       6.1725      0.00000
    415       6.2402      0.00000
    416       6.2562      0.00000
    417       6.2953      0.00000
    418       6.3481      0.00000
    419       6.3834      0.00000
    420       6.4247      0.00000
    421       6.4456      0.00000
    422       6.5422      0.00000
    423       6.5842      0.00000
    424       6.6543      0.00000
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    426       6.7239      0.00000
    427       6.7952      0.00000
    428       6.8160      0.00000
    429       6.9570      0.00000
    430       6.9870      0.00000
    431       6.9974      0.00000
    432       7.0502      0.00000
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    450       7.5855      0.00000
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    478       8.4359      0.00000
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    480       8.5006      0.00000
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    520       9.8330      0.00000
 Fermi energy:        -1.1119746555

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1    -140.9683      1.00000
      2    -140.7245      1.00000
      3    -139.7087      1.00000
      4    -138.0960      1.00000
      5    -137.6289      1.00000
      6    -136.7551      1.00000
      7    -136.5131      1.00000
      8    -136.5067      1.00000
      9    -118.2390      1.00000
     10    -106.9111      1.00000
     11    -106.7564      1.00000
     12    -106.4352      1.00000
     13    -106.3534      1.00000
     14    -106.1693      1.00000
     15    -106.1162      1.00000
     16    -106.0961      1.00000
     17    -106.0946      1.00000
     18    -106.0063      1.00000
     19    -105.3600      1.00000
     20    -105.2149      1.00000
     21    -105.0120      1.00000
     22    -104.7678      1.00000
     23    -104.7083      1.00000
     24     -95.2027      1.00000
     25     -95.1909      1.00000
     26     -95.1686      1.00000
     27     -94.9663      1.00000
     28     -94.9391      1.00000
     29     -94.9256      1.00000
     30     -93.9767      1.00000
     31     -93.9395      1.00000
     32     -93.8314      1.00000
     33     -92.3832      1.00000
     34     -92.2761      1.00000
     35     -92.2706      1.00000
     36     -91.9270      1.00000
     37     -91.8120      1.00000
     38     -91.7927      1.00000
     39     -90.9806      1.00000
     40     -90.9684      1.00000
     41     -90.9544      1.00000
     42     -90.7594      1.00000
     43     -90.7316      1.00000
     44     -90.7263      1.00000
     45     -90.7235      1.00000
     46     -90.7049      1.00000
     47     -90.6971      1.00000
     48     -74.6562      1.00000
     49     -74.2165      1.00000
     50     -73.4214      1.00000
     51     -66.6862      1.00000
     52     -66.6266      1.00000
     53     -66.6051      1.00000
     54     -66.5188      1.00000
     55     -66.4882      1.00000
     56     -66.4452      1.00000
     57     -66.2003      1.00000
     58     -66.1729      1.00000
     59     -66.1431      1.00000
     60     -66.1161      1.00000
     61     -66.0688      1.00000
     62     -66.0336      1.00000
     63     -65.9258      1.00000
     64     -65.9072      1.00000
     65     -65.8846      1.00000
     66     -65.8617      1.00000
     67     -65.8561      1.00000
     68     -65.8512      1.00000
     69     -65.8470      1.00000
     70     -65.8457      1.00000
     71     -65.8358      1.00000
     72     -65.7957      1.00000
     73     -65.7867      1.00000
     74     -65.7718      1.00000
     75     -65.7668      1.00000
     76     -65.7424      1.00000
     77     -65.6860      1.00000
     78     -65.1095      1.00000
     79     -65.0905      1.00000
     80     -65.0624      1.00000
     81     -64.9925      1.00000
     82     -64.9552      1.00000
     83     -64.8821      1.00000
     84     -64.7881      1.00000
     85     -64.7373      1.00000
     86     -64.6921      1.00000
     87     -64.5401      1.00000
     88     -64.4987      1.00000
     89     -64.4613      1.00000
     90     -64.4505      1.00000
     91     -64.4487      1.00000
     92     -64.3960      1.00000
     93     -26.1266      1.00000
     94     -25.8652      1.00000
     95     -25.4124      1.00000
     96     -25.3356      1.00000
     97     -25.1226      1.00000
     98     -24.9805      1.00000
     99     -24.9432      1.00000
    100     -24.7880      1.00000
    101     -24.6723      1.00000
    102     -24.5256      1.00000
    103     -24.1744      1.00000
    104     -24.1125      1.00000
    105     -23.8591      1.00000
    106     -23.7474      1.00000
    107     -23.7074      1.00000
    108     -23.4073      1.00000
    109     -23.3772      1.00000
    110     -23.2483      1.00000
    111     -23.1573      1.00000
    112     -23.1199      1.00000
    113     -23.0690      1.00000
    114     -23.0473      1.00000
    115     -23.0090      1.00000
    116     -22.9846      1.00000
    117     -22.8804      1.00000
    118     -22.8627      1.00000
    119     -22.7200      1.00000
    120     -22.6939      1.00000
    121     -22.6726      1.00000
    122     -22.5857      1.00000
    123     -22.4331      1.00000
    124     -22.4133      1.00000
    125     -22.3448      1.00000
    126     -22.2969      1.00000
    127     -22.2106      1.00000
    128     -22.1829      1.00000
    129     -22.0924      1.00000
    130     -22.0701      1.00000
    131     -22.0472      1.00000
    132     -21.9808      1.00000
    133     -21.9387      1.00000
    134     -21.8645      1.00000
    135     -21.7579      1.00000
    136     -21.7141      1.00000
    137     -21.6740      1.00000
    138     -21.4383      1.00000
    139     -21.3747      1.00000
    140     -21.3277      1.00000
    141     -21.2465      1.00000
    142     -21.1994      1.00000
    143     -21.0532      1.00000
    144     -20.9388      1.00000
    145     -20.8605      1.00000
    146     -20.8096      1.00000
    147     -20.7100      1.00000
    148     -20.6081      1.00000
    149     -20.4402      1.00000
    150     -20.3116      1.00000
    151     -20.2219      1.00000
    152     -20.0760      1.00000
    153     -19.8155      1.00000
    154     -19.7508      1.00000
    155     -19.5016      1.00000
    156     -19.3720      1.00000
    157     -19.2366      1.00000
    158     -19.2173      1.00000
    159     -19.1493      1.00000
    160     -18.9787      1.00000
    161     -18.9561      1.00000
    162     -18.8832      1.00000
    163     -18.8018      1.00000
    164     -18.7344      1.00000
    165     -14.4833      1.00000
    166     -14.3051      1.00000
    167     -13.7606      1.00000
    168     -13.2500      1.00000
    169     -12.9360      1.00000
    170     -12.7235      1.00000
    171     -12.6529      1.00000
    172     -12.5547      1.00000
    173     -12.2183      1.00000
    174     -12.0804      1.00000
    175     -11.6160      1.00000
    176     -11.4414      1.00000
    177     -11.3613      1.00000
    178     -11.0663      1.00000
    179     -10.9615      1.00000
    180     -10.8250      1.00000
    181     -10.7420      1.00000
    182     -10.5527      1.00000
    183     -10.4895      1.00000
    184     -10.4257      1.00000
    185     -10.3501      1.00000
    186     -10.3083      1.00000
    187     -10.2459      1.00000
    188     -10.1390      1.00000
    189     -10.0522      1.00000
    190      -9.8915      1.00000
    191      -9.8444      1.00000
    192      -9.7100      1.00000
    193      -9.6326      1.00000
    194      -9.6062      1.00000
    195      -9.4572      1.00000
    196      -9.4103      1.00000
    197      -9.2858      1.00000
    198      -9.2452      1.00000
    199      -9.1434      1.00000
    200      -9.0739      1.00000
    201      -8.9866      1.00000
    202      -8.9560      1.00000
    203      -8.8975      1.00000
    204      -8.8017      1.00000
    205      -8.7665      1.00000
    206      -8.6885      1.00000
    207      -8.6531      1.00000
    208      -8.6272      1.00000
    209      -8.5304      1.00000
    210      -8.5000      1.00000
    211      -8.4771      1.00000
    212      -8.4360      1.00000
    213      -8.3124      1.00000
    214      -8.2405      1.00000
    215      -8.1379      1.00000
    216      -7.9594      1.00000
    217      -7.9428      1.00000
    218      -7.8899      1.00000
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    220      -7.8440      1.00000
    221      -7.7272      1.00000
    222      -7.6933      1.00000
    223      -7.6750      1.00000
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    225      -7.5619      1.00000
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    236      -6.9587      1.00000
    237      -6.9361      1.00000
    238      -6.8538      1.00000
    239      -6.8486      1.00000
    240      -6.7714      1.00000
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    256      -6.0941      1.00000
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    259      -5.9805      1.00000
    260      -5.9390      1.00000
    261      -5.9068      1.00000
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    263      -5.8474      1.00000
    264      -5.8242      1.00000
    265      -5.8060      1.00000
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    300      -4.8448      1.00000
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    492       8.8744      0.00000
    493       8.9231      0.00000
    494       8.9347      0.00000
    495       8.9719      0.00000
    496       9.0074      0.00000
    497       9.0309      0.00000
    498       9.0808      0.00000
    499       9.0991      0.00000
    500       9.1154      0.00000
    501       9.1527      0.00000
    502       9.1997      0.00000
    503       9.2147      0.00000
    504       9.2455      0.00000
    505       9.2583      0.00000
    506       9.2993      0.00000
    507       9.3285      0.00000
    508       9.3694      0.00000
    509       9.4487      0.00000
    510       9.4521      0.00000
    511       9.4963      0.00000
    512       9.5099      0.00000
    513       9.5527      0.00000
    514       9.6004      0.00000
    515       9.6166      0.00000
    516       9.6572      0.00000
    517       9.6746      0.00000
    518       9.7422      0.00000
    519       9.7958      0.00000
    520       9.8281      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
-79.688  16.715 -16.697   0.113  -0.103   0.002   0.099  -0.089
 16.715   3.730  -6.571  -0.017   0.023   0.003  -0.015   0.021
-16.697  -6.571  15.588   0.032  -0.030   0.003   0.017  -0.018
  0.113  -0.017   0.032 -75.415  -0.026  -0.020 -65.718  -0.023
 -0.103   0.023  -0.030  -0.026 -75.403   0.020  -0.023 -65.704
  0.002   0.003   0.003  -0.020   0.020 -75.423  -0.027   0.016
  0.099  -0.015   0.017 -65.718  -0.023  -0.027 -57.321  -0.020
 -0.089   0.021  -0.018  -0.023 -65.704   0.016  -0.020 -57.308
  0.002   0.002  -0.001  -0.027   0.016 -65.728  -0.030   0.013
  0.068  -0.012  -0.015   7.221  -0.000   0.072   3.860   0.001
 -0.085  -0.005   0.024  -0.000   7.187   0.011   0.001   3.824
 -0.009  -0.009   0.001   0.072   0.011   7.240   0.084   0.011
 -0.042  -0.034   0.021   0.004   0.010   0.079   0.004   0.008
 -0.036   0.006  -0.006  -0.099   0.103   0.010  -0.085   0.088
  0.023   0.005  -0.001  -0.036  -0.090  -0.013  -0.033  -0.077
  0.024  -0.010   0.010   0.010  -0.021  -0.087   0.008  -0.018
 -0.008  -0.004   0.003  -0.087   0.006  -0.003  -0.076   0.005
 -0.054   0.026   0.197   0.004  -0.011  -0.060   0.002  -0.008
  0.011   0.005   0.068   0.077  -0.082  -0.011   0.069  -0.071
  0.016  -0.012  -0.096   0.023   0.083   0.009   0.023   0.072
 -0.015  -0.000  -0.036  -0.011   0.020   0.071  -0.008   0.016
 -0.006   0.004   0.031   0.062  -0.003   0.001   0.056  -0.003
  0.124   0.057  -0.079  -0.007   0.012   0.035  -0.009   0.012
  0.007   0.002  -0.043  -0.050   0.063   0.012  -0.043   0.053
 -0.045  -0.016   0.056  -0.003  -0.064  -0.010  -0.000  -0.058
  0.011   0.003   0.021   0.012  -0.018  -0.046   0.012  -0.017
  0.016   0.007  -0.013  -0.033   0.002   0.006  -0.025   0.001
 -0.002   0.000   0.005   0.004   0.010  -0.017   0.004   0.007
 -0.001  -0.001   0.009  -0.021  -0.091   0.030  -0.018  -0.066
  0.000  -0.002   0.005   0.052  -0.065  -0.044   0.037  -0.046
  0.005  -0.001  -0.016  -0.050  -0.044   0.046  -0.041  -0.039
 -0.002   0.001  -0.001  -0.044   0.053   0.024  -0.036   0.038
  0.003  -0.001  -0.006  -0.006  -0.022  -0.016  -0.008  -0.016
 -0.003  -0.000   0.010   0.017   0.002  -0.004   0.007   0.001
  0.004   0.001  -0.000  -0.024  -0.030  -0.012  -0.020  -0.028
 -0.002   0.008  -0.004   0.062   0.248  -0.101   0.060   0.233
 -0.002   0.009  -0.016  -0.154   0.212   0.166  -0.141   0.189
 -0.010  -0.005  -0.000   0.169   0.160  -0.147   0.155   0.146
  0.006  -0.004   0.013   0.166  -0.177  -0.055   0.147  -0.158
 -0.005  -0.000  -0.004   0.027   0.067   0.054   0.026   0.062
  0.007   0.006  -0.002   0.009  -0.003   0.006  -0.001  -0.004
 pseudopotential strength for first ion, spin component:           2
-79.735  16.909 -16.840   0.099  -0.063   0.012   0.088  -0.057
 16.909   3.728  -6.520  -0.011   0.006  -0.002  -0.010   0.005
-16.840  -6.520  15.660   0.015   0.008   0.015   0.003   0.014
  0.099  -0.011   0.015 -76.017   0.159   0.330 -66.234   0.130
 -0.063   0.006   0.008   0.159 -76.447  -0.061   0.130 -66.595
  0.012  -0.002   0.015   0.330  -0.061 -75.898   0.275  -0.049
  0.088  -0.010   0.003 -66.234   0.130   0.275 -57.762   0.106
 -0.057   0.005   0.014   0.130 -66.595  -0.049   0.106 -58.066
  0.011  -0.002   0.010   0.275  -0.049 -66.135   0.230  -0.038
  0.047  -0.013  -0.004   6.828   0.111   0.198   3.529   0.104
 -0.032   0.001   0.014   0.111   6.598  -0.052   0.104   3.322
  0.007  -0.007  -0.008   0.198  -0.052   6.902   0.184  -0.050
  0.351  -0.087   0.068   0.003  -0.006   0.082   0.003  -0.004
  0.167  -0.050   0.067  -0.065   0.065  -0.006  -0.060   0.059
 -0.302   0.067  -0.065  -0.058  -0.068   0.004  -0.050  -0.060
 -0.064   0.024  -0.037  -0.006   0.009  -0.065  -0.004   0.006
  0.063  -0.016   0.017  -0.085  -0.000  -0.002  -0.075   0.001
 -0.371   0.046   0.075   0.003   0.008  -0.062   0.001   0.006
 -0.185   0.034   0.036   0.033  -0.036   0.008   0.033  -0.034
  0.298  -0.040  -0.018   0.048   0.053  -0.009   0.042   0.048
  0.080  -0.018  -0.031   0.008  -0.015   0.043   0.006  -0.012
 -0.067   0.010   0.012   0.057   0.005  -0.001   0.052   0.003
  0.359   0.037   0.053   0.001  -0.011   0.033  -0.002  -0.009
  0.183   0.009   0.025   0.006   0.004  -0.011   0.009  -0.000
 -0.270  -0.010  -0.056  -0.032  -0.021   0.010  -0.027  -0.019
 -0.084  -0.005  -0.010  -0.011   0.026  -0.010  -0.009   0.023
  0.065   0.005   0.008  -0.025  -0.008   0.008  -0.018  -0.008
 -0.003  -0.000   0.008   0.001  -0.003   0.003   0.002  -0.003
  0.002  -0.001  -0.011   0.012   0.026  -0.013   0.009   0.025
  0.004  -0.000  -0.017  -0.026   0.018   0.014  -0.024   0.018
  0.006   0.000  -0.017   0.019   0.005  -0.018   0.015   0.002
 -0.004  -0.000   0.014   0.014  -0.013  -0.016   0.011  -0.013
  0.004  -0.000  -0.013   0.005   0.007   0.008   0.002   0.007
 -0.003  -0.001   0.008  -0.002  -0.002  -0.002  -0.006  -0.001
  0.002   0.003   0.003  -0.015   0.019  -0.110  -0.012   0.016
  0.001  -0.002   0.011  -0.027  -0.219   0.014  -0.025  -0.178
  0.003  -0.006   0.007   0.182  -0.171  -0.056   0.152  -0.141
 -0.007  -0.007  -0.002  -0.058   0.035   0.070  -0.053   0.025
  0.001   0.006  -0.006  -0.056   0.119   0.142  -0.050   0.098
 -0.004  -0.004   0.003   0.033  -0.052  -0.006   0.023  -0.043
  0.004   0.005   0.008   0.105   0.009  -0.017   0.080   0.007
 total augmentation occupancy for first ion, spin component:           1
  2.001  -0.004   0.004   0.001  -0.002  -0.000  -0.002   0.002   0.000  -0.000  -0.000  -0.000   0.002   0.001  -0.001  -0.001
 -0.004   0.833   0.002  -0.194   0.276   0.027   0.208  -0.295  -0.028  -0.005   0.008   0.001   0.238   0.030  -0.054  -0.001
  0.004   0.002   0.000  -0.001  -0.000  -0.000   0.001  -0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.001   0.001   0.001
  0.001  -0.194  -0.001   3.203  -0.496  -0.602  -1.290   0.534   0.641   0.035  -0.013  -0.015   0.066  -0.004  -0.062  -0.074
 -0.002   0.276  -0.000  -0.496   3.739   0.347   0.534  -1.864  -0.375  -0.013   0.050   0.009   0.012  -0.015   0.072   0.040
 -0.000   0.027  -0.000  -0.602   0.347   2.913   0.640  -0.375  -0.980  -0.015   0.009   0.027   0.030  -0.039  -0.020  -0.009
 -0.002   0.208   0.001  -1.290   0.534   0.640   1.385  -0.574  -0.680  -0.035   0.014   0.017  -0.072   0.007   0.068   0.079
  0.002  -0.295  -0.000   0.534  -1.864  -0.375  -0.574   1.998   0.406   0.014  -0.051  -0.010  -0.013   0.014  -0.077  -0.043
  0.000  -0.028   0.000   0.641  -0.375  -0.980  -0.680   0.406   1.053   0.017  -0.010  -0.027  -0.033   0.041   0.022   0.011
 -0.000  -0.005  -0.000   0.035  -0.013  -0.015  -0.035   0.014   0.017   0.001  -0.000  -0.000   0.002  -0.002  -0.002  -0.002
 -0.000   0.008  -0.000  -0.013   0.050   0.009   0.014  -0.051  -0.010  -0.000   0.001   0.000   0.001   0.001   0.001   0.000
 -0.000   0.001  -0.000  -0.015   0.009   0.027   0.017  -0.010  -0.027  -0.000   0.000   0.001   0.001  -0.001  -0.001  -0.002
  0.002   0.238  -0.001   0.066   0.012   0.030  -0.072  -0.013  -0.033   0.002   0.001   0.001   1.998   0.017  -0.002  -0.014
  0.001   0.030  -0.001  -0.004  -0.015  -0.039   0.007   0.014   0.041  -0.002   0.001  -0.001   0.017   1.747   0.150   0.222
 -0.001  -0.054   0.001  -0.062   0.072  -0.020   0.068  -0.077   0.022  -0.002   0.001  -0.001  -0.002   0.150   1.948  -0.122
 -0.001  -0.001   0.001  -0.074   0.040  -0.009   0.079  -0.043   0.011  -0.002   0.000  -0.002  -0.014   0.222  -0.122   1.857
  0.000   0.031  -0.000  -0.062   0.021  -0.029   0.068  -0.023   0.032  -0.003   0.001  -0.001  -0.002  -0.022   0.014   0.021
  0.002  -0.070  -0.000  -0.011  -0.032  -0.001   0.012   0.035   0.002  -0.000  -0.001  -0.000  -0.038   0.006  -0.008  -0.003
  0.001  -0.062  -0.000   0.067  -0.076  -0.028  -0.073   0.084   0.031   0.002  -0.002  -0.001   0.007  -0.021  -0.014  -0.015
 -0.001   0.039   0.000  -0.025  -0.006   0.029   0.028   0.006  -0.031  -0.001  -0.000   0.001  -0.008  -0.013  -0.040   0.012
 -0.000   0.041   0.000  -0.023   0.022   0.019   0.025  -0.023  -0.021  -0.001   0.001   0.001  -0.004  -0.015   0.013  -0.036
  0.000  -0.016  -0.000   0.033  -0.026  -0.007  -0.036   0.029   0.008   0.001  -0.001  -0.000   0.002   0.001  -0.004  -0.005
 -0.000  -0.009  -0.000  -0.002  -0.004   0.000   0.001   0.004   0.000  -0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.001
 -0.000  -0.007  -0.000   0.008  -0.010  -0.004  -0.009   0.011   0.004   0.000  -0.000  -0.000   0.001   0.004  -0.002  -0.003
  0.000   0.005   0.000  -0.003  -0.002   0.004   0.004   0.001  -0.004  -0.000  -0.000   0.000  -0.000  -0.002   0.001   0.002
  0.000   0.005   0.000  -0.003   0.002   0.002   0.003  -0.003  -0.002  -0.000   0.000   0.000  -0.001  -0.003   0.002   0.002
 -0.000  -0.002  -0.000   0.004  -0.003  -0.001  -0.004   0.004   0.001   0.000  -0.000  -0.000   0.000   0.001  -0.000  -0.000
  0.001  -0.005  -0.000  -0.005  -0.002   0.038   0.008   0.002  -0.027  -0.000  -0.000   0.001   0.004  -0.001  -0.001  -0.001
 -0.000   0.022   0.000  -0.027   0.093   0.022   0.029  -0.084  -0.021  -0.001   0.002   0.001   0.003  -0.002   0.006   0.002
 -0.000   0.028   0.000  -0.051   0.069   0.024   0.046  -0.064  -0.026  -0.001   0.002   0.001  -0.003  -0.004   0.002   0.008
 -0.001   0.009   0.000  -0.004  -0.001  -0.002   0.004  -0.004  -0.000  -0.000   0.000  -0.000   0.000   0.003   0.007  -0.001
  0.001  -0.014  -0.000   0.020  -0.051  -0.040  -0.022   0.049   0.034   0.001  -0.001  -0.001   0.003   0.006   0.003   0.001
 -0.001   0.015   0.000  -0.030   0.022  -0.004   0.028  -0.021   0.003  -0.001   0.001  -0.000  -0.002  -0.002   0.003   0.008
  0.001   0.006   0.000  -0.048   0.012   0.023   0.039  -0.014  -0.023  -0.001   0.000   0.001   0.003  -0.003   0.001   0.002
  0.000  -0.000  -0.000   0.000  -0.000   0.007   0.001  -0.000  -0.002  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000   0.001   0.000  -0.002   0.010   0.003   0.002  -0.005  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.001
 -0.000   0.002   0.000  -0.006   0.007   0.001   0.003  -0.004  -0.002  -0.000   0.000   0.000  -0.000  -0.002   0.001   0.000
 -0.000   0.000   0.000  -0.001  -0.003   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.001  -0.002   0.000
  0.000  -0.001  -0.000   0.001  -0.004  -0.006  -0.002   0.003   0.002   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.002
 -0.000   0.001   0.000  -0.003   0.002  -0.001   0.001  -0.001  -0.000  -0.000   0.000   0.000  -0.000  -0.001   0.000   0.000
  0.000   0.000   0.000  -0.008   0.001   0.002   0.002  -0.001  -0.001  -0.000   0.000   0.000  -0.001  -0.000   0.000   0.000
 total augmentation occupancy for first ion, spin component:           2
  0.000   0.001  -0.001   0.000   0.001  -0.000  -0.000  -0.001   0.000  -0.000   0.000   0.000   0.000  -0.000   0.000   0.000
  0.001  -0.040   0.001   0.041  -0.031  -0.023  -0.044   0.033   0.024   0.001  -0.001  -0.001   0.024  -0.117   0.056   0.095
 -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   0.001  -0.000  -0.000
  0.000   0.041  -0.000  -0.038   0.034   0.020   0.036  -0.031  -0.021  -0.002   0.002   0.001  -0.007   0.096  -0.057  -0.075
  0.001  -0.031   0.000   0.034  -0.038  -0.020  -0.031   0.029   0.019   0.002  -0.003  -0.001   0.004  -0.098   0.051   0.078
 -0.000  -0.023   0.000   0.020  -0.020  -0.018  -0.021   0.019   0.015   0.001  -0.001  -0.001   0.013  -0.057   0.032   0.046
 -0.000  -0.044   0.000   0.036  -0.031  -0.021  -0.032   0.028   0.021   0.001  -0.001  -0.001   0.008  -0.104   0.061   0.081
 -0.001   0.033  -0.000  -0.031   0.029   0.019   0.028  -0.018  -0.016  -0.001   0.001   0.001  -0.004   0.106  -0.055  -0.084
  0.000   0.024  -0.000  -0.021   0.019   0.015   0.021  -0.016  -0.011  -0.001   0.001   0.001  -0.014   0.062  -0.034  -0.050
 -0.000   0.001  -0.000  -0.002   0.002   0.001   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.003  -0.002  -0.003
  0.000  -0.001   0.000   0.002  -0.003  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000  -0.000  -0.004   0.002   0.003
  0.000  -0.001   0.000   0.001  -0.001  -0.001  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.002
  0.000   0.024   0.000  -0.007   0.004   0.013   0.008  -0.004  -0.014  -0.000  -0.000   0.000  -0.008   0.033  -0.016  -0.027
 -0.000  -0.117   0.001   0.096  -0.098  -0.057  -0.104   0.106   0.062   0.003  -0.004  -0.002   0.033  -0.279   0.147   0.221
  0.000   0.056  -0.000  -0.057   0.051   0.032   0.061  -0.055  -0.034  -0.002   0.002   0.001  -0.016   0.147  -0.078  -0.117
  0.000   0.095  -0.000  -0.075   0.078   0.046   0.081  -0.084  -0.050  -0.003   0.003   0.002  -0.027   0.221  -0.117  -0.176
 -0.000  -0.007   0.000   0.004  -0.008  -0.005  -0.005   0.009   0.006   0.000  -0.000  -0.000   0.002  -0.020   0.011   0.016
 -0.001  -0.000  -0.000   0.001  -0.001  -0.000  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.006  -0.003  -0.001   0.003
 -0.001   0.015  -0.000  -0.012   0.012   0.007   0.012  -0.012  -0.007  -0.000   0.000   0.000  -0.004   0.044  -0.022  -0.031
  0.001  -0.008   0.000   0.006  -0.006  -0.004  -0.006   0.006   0.004   0.000  -0.000  -0.000  -0.000  -0.022   0.015   0.018
  0.000  -0.012   0.000   0.009  -0.009  -0.006  -0.009   0.010   0.006   0.000  -0.000  -0.000   0.003  -0.031   0.018   0.029
 -0.000   0.001  -0.000  -0.001   0.001   0.000   0.001  -0.001  -0.001  -0.000   0.000   0.000  -0.000   0.004  -0.002  -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  -0.001  -0.000   0.000   0.000
  0.000   0.001  -0.000  -0.001   0.001   0.001   0.001  -0.001  -0.001  -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  -0.001   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.001   0.000   0.001
 -0.000  -0.001   0.000   0.001  -0.001  -0.000  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.002   0.001   0.001
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.000   0.001   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.002
  0.001  -0.001   0.000   0.003  -0.002  -0.004  -0.001  -0.001   0.001   0.000  -0.000  -0.000  -0.002  -0.002   0.001   0.002
  0.001  -0.000   0.000   0.003  -0.004   0.000   0.001  -0.002  -0.001   0.000   0.000   0.000  -0.000  -0.005   0.003   0.002
  0.000   0.001   0.000   0.002   0.005  -0.002  -0.000  -0.001   0.000   0.000   0.000  -0.000  -0.002   0.002  -0.003  -0.001
 -0.001  -0.001  -0.000   0.001   0.002   0.003  -0.002   0.002   0.001   0.000  -0.000  -0.000   0.001  -0.000  -0.001  -0.001
  0.000  -0.001   0.000   0.004  -0.001   0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.000  -0.005   0.002   0.001
 -0.000  -0.001   0.000   0.003  -0.001  -0.002  -0.001   0.001   0.001   0.000  -0.000  -0.000   0.001  -0.004   0.001   0.003
 -0.000  -0.000   0.000  -0.000   0.000  -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  -0.004  -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   0.000   0.003  -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  -0.000  -0.001   0.001   0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000
 -0.000  -0.000  -0.000  -0.001   0.003   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  -0.001   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000  -0.000   0.000   0.002  -0.000  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0078: real time      0.0078
    FORNL :  cpu time      0.2496: real time      0.2502
    STRESS:  cpu time      2.7876: real time      2.7942
    FORCOR:  cpu time      0.4487: real time      0.4497
    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  1014.02747  1014.02747  1014.02747
  Ewald    -377.50740  -964.14583 -3992.13325 -1171.64529    37.70543 -1603.51099
  Hartree 22712.34515 22109.38109 19538.83848 -1082.35949   109.30464 -1711.57364
  E(xc)   -4576.24932 -4576.62095 -4575.17379    -0.37281     0.49980    -0.44967
  Local  -37748.18626-36548.52510-30956.05602  2242.21253  -157.40732  3325.24421
  n-local   458.97411   449.23609   435.99782     9.88764    -5.50583     3.98718
  augment  3756.80355  3753.67652  3752.21495     4.24290     3.30482    -2.71763
  Kinetic 14759.29424 14762.48853 14781.69819    -1.99400    12.11660   -10.97570
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.49844    -0.48218    -0.58614    -0.02852     0.01815     0.00375
  in kB      -0.35377    -0.34223    -0.41602    -0.02024     0.01288     0.00266
  external pressure =       -0.37 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      600.00
  volume of cell :     2257.37
      direct lattice vectors                 reciprocal lattice vectors
    13.675422058  0.294385137  0.171200701     0.072253041  0.040812968 -0.000616566
    -6.583702127 11.653112334 -0.153098795    -0.001832916  0.084786569  0.000619160
     0.175050959 -0.098435219 13.997730079    -0.000903746  0.000428177  0.071454468

  length of vectors
    13.679661573 13.385200783 13.999170679     0.082985423  0.084808639  0.071461465


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.873E+03 0.473E+03 0.683E+02   -.876E+03 -.466E+03 -.801E+02   0.343E+01 -.720E+01 0.118E+02
   -.187E+02 0.275E+03 0.223E+03   0.126E+02 -.274E+03 -.221E+03   0.609E+01 -.164E+01 -.168E+01
   -.285E+02 -.243E+03 -.143E+03   0.285E+02 0.254E+03 0.145E+03   0.941E-01 -.115E+02 -.223E+01
   -.185E+03 -.284E+03 0.158E+03   0.186E+03 0.286E+03 -.159E+03   -.624E+00 -.172E+01 0.686E+00
   -.341E+03 0.850E+02 -.108E+04   0.347E+03 -.770E+02 0.111E+04   -.667E+01 -.801E+01 -.339E+02
   -.548E+02 -.293E+03 -.234E+03   0.528E+02 0.292E+03 0.237E+03   0.195E+01 0.283E+00 -.225E+01
   -.267E+03 -.191E+03 0.241E+03   0.268E+03 0.191E+03 -.242E+03   -.164E+01 -.156E+00 0.116E+01
   0.861E+01 0.372E+03 0.337E+03   -.167E+02 -.364E+03 -.326E+03   0.809E+01 -.818E+01 -.110E+02
   0.299E+02 0.341E+03 0.210E+03   -.290E+02 -.339E+03 -.209E+03   -.988E+00 -.180E+01 -.108E+01
   -.179E+03 -.168E+03 0.998E+02   0.179E+03 0.162E+03 -.104E+03   -.334E+00 0.630E+01 0.408E+01
   0.568E+02 0.299E+03 0.153E+03   -.446E+02 -.299E+03 -.153E+03   -.122E+02 0.181E+00 0.603E+00
   -.221E+03 -.630E+02 -.268E+03   0.227E+03 0.548E+02 0.267E+03   -.626E+01 0.814E+01 0.924E+00
   0.194E+02 -.262E+03 -.113E+03   -.235E+02 0.262E+03 0.113E+03   0.409E+01 0.623E+00 -.316E-01
   0.252E+03 -.349E+02 0.278E+03   -.253E+03 0.370E+02 -.270E+03   0.920E+00 -.213E+01 -.742E+01
   -.257E+03 -.144E+03 0.165E+03   0.257E+03 0.143E+03 -.174E+03   0.387E+00 0.580E+00 0.894E+01
   -.747E+02 0.313E+03 0.355E+03   0.779E+02 -.317E+03 -.360E+03   -.320E+01 0.426E+01 0.461E+01
   -.177E+03 0.176E+02 -.311E+03   0.178E+03 -.214E+02 0.312E+03   -.481E+00 0.379E+01 -.896E+00
   -.310E+03 0.165E+03 -.261E+03   0.311E+03 -.169E+03 0.252E+03   -.121E+01 0.424E+01 0.923E+01
   0.237E+03 -.383E+02 0.288E+03   -.237E+03 0.414E+02 -.275E+03   0.438E+00 -.311E+01 -.123E+02
   0.303E+03 -.167E+03 0.135E+03   -.295E+03 0.164E+03 -.143E+03   -.858E+01 0.360E+01 0.872E+01
   -.277E+02 -.300E+03 -.230E+03   0.175E+02 0.302E+03 0.231E+03   0.103E+02 -.168E+01 -.153E+01
   0.199E+03 0.162E+03 -.150E+03   -.200E+03 -.156E+03 0.155E+03   0.121E+01 -.673E+01 -.450E+01
   0.147E+02 -.341E+03 -.317E+03   -.153E+02 0.338E+03 0.305E+03   0.669E+00 0.272E+01 0.120E+02
   0.135E+03 0.521E+02 -.912E+02   -.138E+03 -.511E+02 0.965E+02   0.275E+01 -.101E+01 -.557E+01
   -.101E+02 0.170E+03 -.987E+02   0.130E+02 -.174E+03 0.981E+02   -.297E+01 0.429E+01 0.686E+00
   -.564E+02 -.162E+03 -.706E+02   0.608E+02 0.163E+03 0.675E+02   -.456E+01 -.524E+00 0.323E+01
   0.852E+02 -.123E+03 0.114E+03   -.892E+02 0.126E+03 -.111E+03   0.420E+01 -.289E+01 -.371E+01
   0.863E+02 -.141E+03 0.170E+03   -.883E+02 0.141E+03 -.169E+03   0.206E+01 -.525E+00 -.464E+00
   -.780E+02 0.529E+02 -.119E+03   0.783E+02 -.516E+02 0.126E+03   -.302E+00 -.139E+01 -.669E+01
   -.918E+02 0.131E+03 -.114E+03   0.878E+02 -.129E+03 0.109E+03   0.427E+01 -.193E+01 0.553E+01
   -.748E+02 0.106E+03 -.988E+02   0.739E+02 -.106E+03 0.974E+02   0.975E+00 0.101E+00 0.145E+01
   0.784E+02 0.898E+02 0.906E+02   -.767E+02 -.911E+02 -.856E+02   -.175E+01 0.133E+01 -.529E+01
   -.115E+03 -.731E+02 0.927E+02   0.112E+03 0.769E+02 -.903E+02   0.325E+01 -.389E+01 -.247E+01
   -.102E+03 -.153E+02 0.100E+03   0.104E+03 0.131E+02 -.989E+02   -.139E+01 0.231E+01 -.144E+01
   0.138E+03 0.234E+01 -.970E+02   -.132E+03 -.769E+01 0.960E+02   -.591E+01 0.559E+01 0.101E+01
   0.612E+02 -.695E+02 0.939E+02   -.596E+02 0.695E+02 -.100E+03   -.161E+01 0.102E-01 0.658E+01
   0.950E+02 0.102E+03 -.512E+02   -.928E+02 -.973E+02 0.529E+02   -.233E+01 -.446E+01 -.170E+01
   -.134E+03 0.228E+03 -.127E+03   0.173E+03 -.227E+03 0.128E+03   -.393E+02 -.132E+01 -.110E+01
   -.227E+03 0.217E+03 -.101E+03   0.246E+03 -.234E+03 0.968E+02   -.189E+02 0.174E+02 0.388E+01
   0.975E+02 -.129E+03 -.331E+03   -.807E+02 0.139E+03 0.358E+03   -.169E+02 -.984E+01 -.265E+02
   -.555E+02 -.240E+03 0.354E+03   0.711E+02 0.245E+03 -.379E+03   -.157E+02 -.432E+01 0.253E+02
   0.256E+03 -.445E+02 0.344E+03   -.270E+03 0.642E+02 -.370E+03   0.143E+02 -.198E+02 0.264E+02
   -.405E+02 -.529E+02 -.258E+03   0.667E+02 0.679E+02 0.272E+03   -.263E+02 -.150E+02 -.136E+02
   -.780E+02 -.996E+02 0.284E+03   0.988E+02 0.802E+02 -.302E+03   -.208E+02 0.195E+02 0.173E+02
   0.775E+02 -.164E+03 -.172E+03   -.491E+02 0.184E+03 0.173E+03   -.285E+02 -.200E+02 -.117E+01
   0.256E+03 -.220E+03 0.146E+03   -.276E+03 0.238E+03 -.146E+03   0.203E+02 -.182E+02 -.215E+00
   0.167E+03 -.172E+03 0.102E+03   -.181E+03 0.194E+03 -.976E+02   0.139E+02 -.215E+02 -.412E+01
   -.248E+03 -.972E+02 -.471E+02   0.249E+03 0.690E+02 0.348E+02   -.111E+01 0.283E+02 0.124E+02
   -.102E+03 -.116E+03 0.366E+03   0.123E+03 0.105E+03 -.379E+03   -.209E+02 0.111E+02 0.129E+02
   0.681E+02 0.835E+02 -.324E+03   -.866E+02 -.651E+02 0.346E+03   0.185E+02 -.184E+02 -.213E+02
   -.642E+02 0.113E+03 0.270E+03   0.408E+02 -.129E+03 -.287E+03   0.235E+02 0.156E+02 0.168E+02
   0.890E+02 0.128E+03 -.395E+03   -.109E+03 -.116E+03 0.424E+03   0.203E+02 -.121E+02 -.292E+02
   -.632E+02 0.109E+03 0.199E+03   0.422E+02 -.116E+03 -.208E+03   0.210E+02 0.694E+01 0.831E+01
   0.111E+03 0.124E+03 -.305E+03   -.129E+03 -.108E+03 0.327E+03   0.184E+02 -.157E+02 -.226E+02
   0.101E+03 0.147E+03 0.442E+03   -.106E+03 -.157E+03 -.466E+03   0.490E+01 0.939E+01 0.242E+02
   -.128E+03 -.553E+02 -.203E+03   0.124E+03 0.522E+02 0.223E+03   0.364E+01 0.305E+01 -.207E+02
   -.735E+02 -.126E+03 -.172E+03   0.689E+02 0.126E+03 0.184E+03   0.458E+01 -.218E+00 -.122E+02
   0.369E+03 0.967E+02 0.171E+03   -.393E+03 -.125E+03 -.178E+03   0.245E+02 0.289E+02 0.707E+01
   -.463E+02 0.484E+03 0.136E+02   0.621E+02 -.512E+03 -.540E+01   -.159E+02 0.282E+02 -.826E+01
   -.340E+03 -.231E+03 -.501E+01   0.348E+03 0.246E+03 0.179E+02   -.814E+01 -.149E+02 -.129E+02
   0.254E+03 0.149E+03 0.146E+03   -.273E+03 -.179E+03 -.151E+03   0.191E+02 0.298E+02 0.459E+01
   -.177E+03 0.300E+03 0.475E+02   0.211E+03 -.314E+03 -.452E+02   -.349E+02 0.140E+02 -.235E+01
   0.334E+03 -.174E+03 -.136E+03   -.355E+03 0.164E+03 0.165E+03   0.208E+02 0.101E+02 -.287E+02
   -.923E+02 0.421E+03 -.263E+02   0.116E+03 -.438E+03 0.428E+02   -.234E+02 0.177E+02 -.165E+02
   0.697E+02 -.405E+03 0.764E+02   -.924E+02 0.419E+03 -.100E+03   0.228E+02 -.138E+02 0.237E+02
   -.361E+03 0.130E+03 0.386E+02   0.388E+03 -.121E+03 -.586E+02   -.266E+02 -.926E+01 0.201E+02
   0.109E+03 -.424E+03 0.112E+03   -.133E+03 0.441E+03 -.135E+03   0.239E+02 -.172E+02 0.231E+02
   0.908E+02 -.367E+03 0.329E+02   -.118E+03 0.386E+03 -.478E+02   0.277E+02 -.189E+02 0.149E+02
   -.313E+03 -.306E+03 -.251E+03   0.326E+03 0.323E+03 0.268E+03   -.128E+02 -.170E+02 -.168E+02
   -.352E+03 0.340E+02 -.596E+02   0.376E+03 -.138E+02 0.506E+02   -.244E+02 -.203E+02 0.905E+01
   0.293E+03 0.147E+03 -.104E+03   -.277E+03 -.173E+03 0.906E+02   -.163E+02 0.260E+02 0.138E+02
   0.111E+03 0.182E+03 0.166E+03   -.112E+03 -.186E+03 -.178E+03   0.930E+00 0.371E+01 0.117E+02
   0.917E+02 0.194E+03 0.200E+03   -.116E+03 -.184E+03 -.201E+03   0.239E+02 -.932E+01 0.102E+01
   -.877E+02 -.262E+03 -.238E+03   0.976E+02 0.272E+03 0.247E+03   -.995E+01 -.994E+01 -.943E+01
   -.765E+02 -.340E+03 -.378E+03   0.782E+02 0.356E+03 0.396E+03   -.172E+01 -.161E+02 -.178E+02
   0.235E+03 0.175E+03 -.302E+03   -.265E+03 -.159E+03 0.323E+03   0.302E+02 -.159E+02 -.204E+02
   -.864E+02 0.218E+03 0.352E+03   0.769E+02 -.234E+03 -.382E+03   0.953E+01 0.156E+02 0.308E+02
   -.150E+03 -.289E+03 0.369E+03   0.167E+03 0.291E+03 -.399E+03   -.163E+02 -.167E+01 0.298E+02
   0.172E+02 0.355E+03 -.416E+03   -.376E+02 -.355E+03 0.434E+03   0.204E+02 0.133E+00 -.173E+02
   0.705E+02 0.400E+03 0.255E+03   -.724E+02 -.419E+03 -.265E+03   0.193E+01 0.193E+02 0.943E+01
   0.177E+03 0.106E+03 -.279E+03   -.193E+03 -.116E+03 0.311E+03   0.156E+02 0.100E+02 -.328E+02
   -.105E+03 -.884E+02 0.367E+03   0.122E+03 0.658E+02 -.394E+03   -.173E+02 0.226E+02 0.268E+02
   -.363E+03 -.102E+03 0.449E+03   0.383E+03 0.103E+03 -.473E+03   -.197E+02 -.485E+00 0.245E+02
   0.534E+01 -.263E+03 -.370E+03   0.170E+02 0.276E+03 0.397E+03   -.224E+02 -.130E+02 -.274E+02
   0.865E+02 0.332E+03 0.394E+03   -.952E+02 -.347E+03 -.411E+03   0.874E+01 0.150E+02 0.170E+02
   0.153E+03 -.401E+02 0.331E+03   -.143E+03 0.619E+02 -.349E+03   -.102E+02 -.218E+02 0.179E+02
   -.132E+03 -.176E+02 -.386E+03   0.124E+03 -.227E+01 0.410E+03   0.799E+01 0.199E+02 -.237E+02
   0.233E+03 -.116E+03 0.323E+03   -.230E+03 0.142E+03 -.340E+03   -.336E+01 -.258E+02 0.173E+02
   0.800E+02 0.563E+02 0.314E+03   -.613E+02 -.372E+02 -.328E+03   -.188E+02 -.192E+02 0.146E+02
   -.984E+02 -.161E+02 -.337E+03   0.851E+02 -.312E+01 0.357E+03   0.134E+02 0.193E+02 -.196E+02
   -.239E+03 0.109E+03 -.297E+03   0.238E+03 -.135E+03 0.312E+03   0.122E+01 0.259E+02 -.146E+02
   0.345E+03 -.345E+03 0.136E+03   -.365E+03 0.362E+03 -.145E+03   0.204E+02 -.170E+02 0.887E+01
   0.201E+03 -.405E+03 0.613E+02   -.210E+03 0.426E+03 -.641E+02   0.921E+01 -.217E+02 0.285E+01
   0.746E+02 0.157E+03 -.183E+03   -.663E+02 -.155E+03 0.179E+03   -.827E+01 -.172E+01 0.403E+01
   -.192E+03 -.339E+02 -.224E+03   0.195E+03 0.319E+02 0.219E+03   -.260E+01 0.199E+01 0.478E+01
   -.266E+02 0.306E+03 0.442E+02   0.178E+02 -.298E+03 -.692E+02   0.883E+01 -.783E+01 0.251E+02
   0.293E+03 0.216E+03 -.904E+02   -.314E+03 -.231E+03 0.698E+02   0.213E+02 0.147E+02 0.207E+02
   -.329E+03 -.324E+02 -.574E+02   0.347E+03 0.385E+02 0.328E+02   -.176E+02 -.611E+01 0.247E+02
   -.358E+03 -.285E+02 -.265E+02   0.377E+03 0.407E+02 -.250E+01   -.182E+02 -.122E+02 0.291E+02
   0.119E+03 -.264E+03 -.378E+02   -.128E+03 0.274E+03 0.111E+02   0.953E+01 -.999E+01 0.267E+02
   0.338E+03 0.133E+02 0.439E+02   -.356E+03 -.235E+02 -.166E+02   0.184E+02 0.102E+02 -.274E+02
   -.219E+02 0.123E+03 0.513E+01   0.192E+02 -.122E+03 0.224E+02   0.266E+01 -.729E+00 -.277E+02
   0.460E+03 -.310E+03 0.187E+03   -.487E+03 0.324E+03 -.162E+03   0.269E+02 -.144E+02 -.245E+02
   0.297E+03 0.470E+02 0.859E+01   -.325E+03 -.598E+02 -.121E+02   0.277E+02 0.128E+02 0.348E+01
   -.324E+03 0.347E+03 -.107E+03   0.341E+03 -.363E+03 0.115E+03   -.169E+02 0.161E+02 -.847E+01
   -.207E+03 0.499E+03 -.345E+02   0.217E+03 -.525E+03 0.383E+02   -.100E+02 0.253E+02 -.382E+01
   -.212E+03 -.213E+03 0.691E+02   0.225E+03 0.217E+03 -.434E+02   -.132E+02 -.374E+01 -.257E+02
   -.255E+03 -.195E+03 0.103E+03   0.274E+03 0.206E+03 -.815E+02   -.192E+02 -.113E+02 -.217E+02
   0.212E+02 -.373E+02 -.944E+02   -.296E+02 0.254E+02 0.976E+02   0.850E+01 0.119E+02 -.326E+01
 -----------------------------------------------------------------------------------------------
   -.503E+01 0.192E+02 -.262E+02   0.512E-12 -.817E-13 -.142E-13   0.516E+01 -.193E+02 0.263E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      3.71891      3.26339      5.57477         0.004792      0.014471     -0.002865
     -1.17935      5.09808      7.64042         0.009332      0.005009     -0.004310
     12.07960      2.98364      1.46937         0.000967      0.000419     -0.000948
      3.23924      7.71661      7.86246         0.005287     -0.000594      0.005267
      4.64586      4.03826      8.09013        -0.000658      0.002684     -0.000526
     -1.14446     10.32297     10.73097         0.008840     -0.001198      0.010267
      8.49996      6.75765      3.16696        -0.004320     -0.003580      0.003187
      8.37651      1.61436      3.24799        -0.000246     -0.002734      0.004688
      8.70749      9.10366     12.76358        -0.002538     -0.004469     -0.006651
     -3.60113     11.40495     12.54049         0.003205      0.005508     -0.007203
      5.63141      8.83779     12.58685        -0.011744      0.003023      0.000484
     -5.10899      9.11762      1.63646        -0.006107     -0.000272      0.004636
      1.58922      2.89817      1.34129        -0.000923      0.000376     -0.005631
     12.33605      2.82423     12.48511         0.017926     -0.014740     -0.005165
      9.90169      4.27518      3.36225        -0.005465      0.003741      0.005023
      5.29104      1.65590      3.09238        -0.005461      0.009137     -0.004881
      1.66060      5.11690     10.99270        -0.003758     -0.006545     -0.009369
      8.71374      1.32290      6.19674         0.001217      0.006371     -0.000546
     -1.10858     10.40700      7.68399         0.001600      0.007996     -0.014550
      5.51685      6.80870      3.19020        -0.002691     -0.004566      0.007434
      1.88408     10.51889     10.92230        -0.006958     -0.002291      0.004882
     -2.61682      7.78484     10.62579        -0.006611     -0.001133     -0.006721
      8.64029      6.53694      6.34639         0.004373      0.003969     -0.006464
     -1.37333      5.03274     10.79268         0.013886     -0.001001     -0.005927
      5.56170      1.47005      6.35593         0.017773     -0.005359      0.011108
      5.66058      6.41819      6.44031        -0.000508      0.006995     -0.002991
     -2.70016      7.68426      7.46750        -0.003982      0.001366     -0.001934
      3.63536      4.37772      2.85961        -0.004057     -0.001845      0.004463
      3.25957      7.73813     11.05656         0.007575      0.006636      0.003450
     10.23896      4.06745      6.47838         0.003702      0.000742     -0.008808
      2.95759      0.24812      1.82531         0.000498      0.002129     -0.000258
      1.76154      5.19859      7.75327         0.005254      0.005753      0.002179
      2.02120     10.38043      7.72840         0.003484     -0.003537      0.011536
      1.88379      2.46344     12.24177        -0.011207     -0.003992     -0.001673
      5.35221      9.38850      1.65459        -0.005505      0.004766     -0.005043
      4.31683     11.66183     12.27403        -0.008202     -0.000619      0.001287
     10.68474      0.38366      1.44747        -0.005315     -0.006283     -0.001659
     11.93507      1.23057      1.44997        -0.003607     -0.001822      0.005865
     -1.15842      8.69663     10.53088        -0.003230     -0.003477     -0.001091
     -0.00690      5.24899     11.44094        -0.007258     -0.002087     -0.005605
     -1.66762      6.52213      7.05473         0.002337      0.008112     -0.003527
      2.11675      6.64991      7.29259         0.009895      0.004437     -0.000101
      7.02061      1.76106      6.62303        -0.000965      0.004666     -0.001573
      5.11979     10.42233     11.99499        -0.002749     -0.005349      0.000726
      6.77793      9.84928      1.71425         0.002723      0.000502     -0.000110
     -5.03776     10.44029     12.58996         0.002192     -0.000079     -0.003507
      8.55304      3.17886      3.44196         0.002858     -0.005946      0.006149
      5.30014      4.91888      6.71642         0.004268      0.001602     -0.002428
      4.64123      3.22472      2.65559        -0.002169      0.000806      0.002655
      2.48076      8.95618     11.47719        -0.002056     -0.010934      0.005619
      0.59572     10.04566      7.34769        -0.009265      0.001513     -0.003163
      9.31088      5.08761      7.13947         0.005152     -0.000526      0.001599
      0.36477      2.35888     12.08634         0.006335     -0.006651     -0.010328
      2.11779      1.48035      2.20381         0.001067     -0.002796     -0.003157
      7.03080      6.54421      2.49863        -0.003054     -0.003482      0.005546
     11.17046      3.36484      2.67863        -0.004314      0.003578     -0.000631
     -2.26118     10.75011     11.76184        -0.007383     -0.004640     -0.001547
     -1.90132      3.64147     11.06810        -0.001478      0.009340     -0.015453
     -2.05072      3.85190      7.09764         0.003488      0.006887      0.002366
      4.67599      7.26705      7.31753         0.000075      0.001104      0.011576
      5.13003      0.06613      6.67121         0.006068     -0.004710      0.008477
      4.68478      7.75810     11.54545        -0.003530     -0.000683      0.003432
      4.93598      8.43116      2.74827         0.001124      0.004758      0.000090
      4.26350      0.34110      2.63801        -0.003030      0.002787     -0.002012
     -3.91835      7.53360      6.57728         0.014834      0.003475      0.004110
      2.38512      3.61871     11.35380        -0.007025     -0.002430     -0.002881
      2.47034      4.29204      1.89584         0.004095     -0.001947      0.002038
      2.99482     11.71121     11.55496        -0.001749     -0.007823      0.004654
      8.86383      8.32149      3.08686        -0.006385     -0.001813     -0.004395
      2.56591     11.59952      7.03044         0.005238      0.000486      0.014944
      2.83582      4.21722      7.26852        -0.003472      0.004724     -0.001192
     -3.97768      8.29350     11.45348         0.010640     -0.009042     -0.011236
      9.45226      0.98623      2.06209        -0.009902      0.004788      0.012723
     -0.07678      3.01339      1.53102         0.001667      0.001325      0.003085
      0.28953     10.82502     11.27297        -0.015399     -0.005644      0.011843
     -2.33071      6.11165     11.16835        -0.008287      0.012855     -0.000866
      0.38915      4.86337      7.11819         0.009948      0.004178     -0.002195
      2.89644      9.15392      7.23049         0.006575      0.000874      0.006806
      4.66125      2.49403      7.18892         0.001462     -0.001902      0.000049
      7.25034      8.48469     12.44942         0.006685     -0.000091     -0.001822
      4.40908     10.68422      2.00081         0.001500      0.001712      0.001980
      2.56430      1.20458     11.77729         0.003045     -0.005098     -0.001530
      9.61534      5.76565      2.57347        -0.005588     -0.001396     -0.000289
      7.01126      6.74496      7.02560        -0.003002     -0.000929      0.001875
      6.90695      1.25859      2.74114        -0.000077      0.002479      0.001609
     -1.98834      8.98347      7.15790         0.010535      0.015902      0.001647
      2.57087      6.47719     11.52135        -0.002752     -0.012439      0.006892
      4.31735      5.71074      2.61629        -0.009001     -0.005764      0.008508
     11.69542      1.23999     12.15153        -0.009985     -0.003453     -0.005121
     -4.37150     10.64696      2.07376         0.000748     -0.001311     -0.001760
      9.73400      2.65180      6.70468         0.004196     -0.002599     -0.001939
     11.74937      3.29876     14.00832         0.002218      0.000714     -0.001034
     -1.38304     10.97360      9.24453         0.009148      0.006584      0.002702
     -1.12060      5.09906      9.23310         0.003072      0.008327     -0.004183
      3.28148      7.69102      9.46604        -0.004495      0.000860     -0.006403
      5.10438      1.86847      4.92597         0.002777      0.005882      0.004984
      4.89022      8.93654      0.27657         0.004348      0.000935      0.002453
      3.28476      0.28549      0.34007         0.000506     -0.002516     -0.006183
     10.54551      4.41470      5.05502        -0.000391      0.000976      0.001128
      5.41535      6.74082      4.99751         0.000954      0.001163      0.009087
     -3.06089      7.47003      8.90920         0.006692      0.000405      0.006516
      1.67429      5.20327      9.24063        -0.000083      0.002169     -0.006610
      3.06419      4.32989      4.29367        -0.005562     -0.013102     -0.006423
      3.87146     11.59083     13.82281         0.005720      0.003743      0.007945
     -4.66002      8.52088      0.09111        -0.000013     -0.002206     -0.002410
      8.79207      0.81483      4.57913        -0.005337     -0.005809      0.003097
      2.25846     10.47631      9.20915        -0.011344     -0.009515     -0.016762
      2.24672      2.79376     13.67456        -0.013531     -0.008145     -0.012462
      8.33249      6.29791      4.72503        -0.000171     -0.002825      0.001389
 -----------------------------------------------------------------------------------
    total drift:                                0.135605     -0.057793      0.153320


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1001.19953046 eV

  energy  without entropy=    -1001.17960211  energy(sigma->0) =    -1001.18956628
 
 d Force = 0.3182215E-04[-0.997E-04, 0.163E-03]  d Energy = 0.2886063E-03-0.257E-03
 d Force =-0.1509936E+01[-0.151E+01,-0.151E+01]  d Ewald  =-0.1095463E+01-0.414E+00


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


    POTLOK:  cpu time      2.3450: real time      2.3506


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


 stress matrix after NEB project (eV)
     -0.49844     -0.02782      0.00375
     -0.02852     -0.48218      0.01791
      0.00428      0.01815     -0.58614
  FORCES: max atom, RMS     0.023776    0.010305
  FORCE total and by dimension    0.107590    0.017926
  Stress total and by dimension    0.909270    0.586143


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time    563.5936: real time    565.1340
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    54813. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       6753. kBytes
   fftplans  :       1525. kBytes
   grid      :       6169. kBytes
   one-center:        484. kBytes
   wavefun   :       9882. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):     4158.061
                            User time (sec):     4123.089
                          System time (sec):       34.972
                         Elapsed time (sec):     4170.126
  
                   Maximum memory used (kb):      368196.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      5248080
                          Major page faults:            0
                 Voluntary context switches:        68835
